Conversion Factors

# Energy Conversion Factors

1 kcal/mol =
- - 0.04336 eV
  - 0.00159 h
  - 349.75 cm-1
  - 6.948e-14 erg
  - 4.184 kJ/mol
1 eV =
- - 23.06 kcal/mol
  - 0.03675 h
  - 8065.6 cm-1
  - 1.602e-12 erg
1 h =
- - 627.51 kcal/mol
  - 27.212 eV
  - 219,474.6 cm-1
  - 4.36e-11 erg
  - 2 Ry
1 erg =
- - 1.439e13 kcal/mol
  - 6.2415e11 eV
  - 2.2937e10 h
  - 5.034e15 cm-1

# Atomic Units

Length	Bohr radius (a0)	0.52918 A
Force Constant	1 au	1.5569e6 dyn/cm
Mass	au, me	9.1095e-31 kg
		5e-4 amu
	amu, m(12C)/12	1.66e-27 kg
		1822 au
Time	au	2.4189e-17 s
Dipole Moment	au	2.54 D
		8.478e-30 C-m

KPic:/atomic.jpg

# Colors of Light

Visible

Color	nm	eV	cm-1
Red	700 nm	1.77 eV	14,300 cm-1
Orange	620 nm	2.00 eV	16,100 cm-1
Yellow	580 nm	2.14 eV	17,300 cm-1
Green	530 nm	2.34 eV	18,900 cm-1
Blue	470 nm	2.64 eV	21,300 cm-1
Violet	420 nm	2.95 eV	23,800 cm-1

All wavelengths

Type	nm	eV	cm-1
Radio	3e12 ~ 3e8	4e-10 ~ 4e-6	3e-6 ~ 3e-2
Microwaves	3e8 ~ 3e6	4e-6 ~ 4e-4	3e-2 ~ 3
Far IR	3e6 ~ 3e4	4e-4 ~ 4e-2	3 - 300
Near IR	3e4 ~ 700	4e-2 ~ 2	300 ~ 15,000
Visible	700 ~ 420	2 ~ 3	15,000 ~ 24,000
Near UV	420 ~ 300	3 ~ 4	24,000 ~ 30,000
Vac UV	300 ~ 3	4 ~ 400	30,000 ~ 3e6
X-rays	3 ~ 0.003	400 ~ 4e5	3e6 ~ 3e9

# Free Energies

del(G) = RT ln(K)
del(G1) - del(G2) = RT ln(K1/K2)
deldel(G) = 1 kcal/mol <=> K1/K2 = 5.4

K1/K2 = 10^1 <=> ddG = 1.36
K1/K2 = 10^2 <=> ddG = 2.76
K1/K2 = 10^4 <=> ddG = 5.53
K1/K2 = 10^6 <=> ddG = 8.29

del G = 1.36 * (pKa1 - pKa2)

# Physical Constants

KPic:/chart.jpg

# Miscellaneous

Force constants

1 dyn/cm = 1.44e-3 kcal/mol/A^2

1 Mdyn/cm = 1440 (kcal/mol)/A^2

Thermal

kT (298 K) = 9.4366 e-4 h

RT (298 K) = 2.4789 kJ/mol = 0.5925 kcal/mol

e^2 = 14.3998 eV-A = 332.059 (kcal/mol)-A

# Table for Computational Chemists

- from http://free.mnu.ac.kr/sungu/useful.html

<html>

J erg eV cm-1hartree kcal/mol 1 J = 1 107 6.2415x10185.0340x1022 2.2937x10171.4393x1020 1 erg = 10-71 6.2415x10115.0340x1015 2.2937x10101.4393x1013 1 eV = 1.6022x10-191.6022x10-121 8065.5 3.6749x10-223.060 1 cm-1 = 1.9865x10-231.9865x10-161.2398x10-41 4.5563x10-62.8591x10-3 1 hartree = 4.3598x10-184.3598x10-1127.212 219474.6 1 627.51 1 kcal/mol = 6.9478x10-216.9478x10-144.3364x10-2349.75 1.5936x10-31

</html>

- from http://www.phys.ksu.edu/personal/cdlin/phystable/econvert.html

1 degree kelvin = 8.621738 X10-5  eV
                = 0.0862          meV
                = 0.695           cm-1

     1 a.u =   27.211396    eV
           =  219 474.63 05 cm-1

1 Ry  =   13.6057      eV

1 eV  =  8065.54       cm-1
      = 11,600         degrees Kelvin

1 meV = 8.065 cm-1

1 Kcal/mol = 0.0434 eV (= 43.4 meV)

Links

Unit Conversion	A Dictionary of Units	단위변환기	Online Conversion	화학이야기

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