National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XXH-bond dimers
XXIOddities

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II.C.2.

Electronic Spin Splitting Corrections

(subtract from ab initio heat of formation)

Correction energies
    correction
species name cm-1 hartree kJ mol-1
B- Boron atom anion 6.3  0.000029 0.076
B Boron atom 10.2  0.000046 0.122
C- Carbon atom anion 1.2  0.000005 0.014
C Carbon atom 29.6  0.000135 0.354
C+ Carbon atom cation 42.3  0.000193 0.506
N+ Nitrogen atom cation 88.9  0.000405 1.063
O- Oxygen atom anion 118.1  0.000538 1.412
O Oxygen atom 78.0  0.000355 0.933
F Fluorine atom 134.7  0.000614 1.611
F+ Fluorine atom cation 168.1  0.000766 2.011
Ne+ Neon atom cation 260.1  0.001185 3.112
Al- Aluminum atom anion 50.9  0.000232 0.609
Al Aluminum atom 74.7  0.000340 0.894
Si- Silicon atom anion 2.8  0.000013 0.033
Si Silicon atom 149.8  0.000682 1.792
Si+ Silicon atom cation 191.5  0.000873 2.291
P- Phosphorus atom anion 89.6  0.000408 1.071
P+ Phosphorus atom cation 315.6  0.001438 3.775
S- Sulfur atom anion 161.2  0.000734 1.928
S Sulfur atom 196.0  0.000893 2.345
Cl Chlorine atom 293.7  0.001338 3.513
Cl+ Chlorine atom cation 343.0  0.001563 4.103
Ar+ Argon atom cation 477.2  0.002174 5.709
Sc Scandium atom 101.0  0.000460 1.208
Sc+ Scandium cation 105.5  0.000481 1.262
Ti- Titanium atom anion 169.6  0.000773 2.029
Ti Titanium atom 222.5  0.001014 2.662
Ti+ Titanium atom cation 225.2  0.001026 2.694
Ga Gallium atom 550.8  0.002510 6.589
Ge Germanium atom 969.0  0.004415 11.592
As+ Arsenic cation 1766.4  0.008048 21.130
Se Selenium atom 944.8  0.004305 11.302
Br Bromine atom 1228.4  0.005597 14.695
Br+ Bromine atom cation 1471.9  0.006706 17.607
I Iodine atom 2534.4  0.011548 30.318
I+ Iodine atom cation 3078.7  0.014028 36.830
Xe Xenon atom 54.0  0.000246 0.646
CH Methylidyne 14.0  0.000064 0.167
NH+ imidogen cation 51.9  0.000236 0.620
OH Hydroxyl radical 69.6  0.000317 0.833
DO Hydroxyl-d 69.6  0.000317 0.833
LiO lithium oxide 56.0  0.000255 0.670
NO Nitric oxide 59.9  0.000273 0.717
O2+ diatomic oxygen cation 66.8  0.000304 0.799
CF Fluoromethylidyne 38.6  0.000176 0.461
FO Oxygen monofluoride 98.1  0.000447 1.173
LiNe+ Lithium Neon cation 10.0  0.000046 0.120
NaO sodium monoxide 53.6  0.000244 0.641
BeMg Beryllium Magnesium 12.0  0.000055 0.144
NaAl Sodium aluminum 13.0  0.000059 0.156
SiH Silylidyne 71.4  0.000325 0.854
SiF silicon monofluoride 80.9  0.000369 0.968
PO Phosphorus monoxide 112.0  0.000510 1.340
DS Mercapto-d 188.4  0.000858 2.253
HS Mercapto radical 188.5  0.000859 2.255
NS Mononitrogen monosulfide 110.8  0.000505 1.325
SF Monosulfur monofluoride 200.5  0.000914 2.399
PS phosphorus sulfide 160.4  0.000731 1.919
CCl carbon monochloride 67.5  0.000307 0.807
ClO Monochlorine monoxide 159.0  0.000724 1.902
SiCl Clorosilylidyne 103.3  0.000471 1.236
SCl sulfur monochloride 200.0  0.000911 2.393
Ar2 Argon dimer 18.0  0.000082 0.215
CaS Calcium sulfide 20.0  0.000091 0.239
CuO Copper Monoxide 139.5  0.000636 1.669
GeH+ Germaniun monohyrdide cation 32.0  0.000146 0.383
GeF+ Germanium monofluoride cation 32.0  0.000146 0.383
GeS Germanium monosulfide 32.0  0.000146 0.383
NSe Nitrogen monoselenide 445.9  0.002032 5.334
BrO Bromine monoxide 484.0  0.002205 5.790
SiBr Silicon monobromide 212.1  0.000966 2.537
KrH+ Protonated Krypton 36.0  0.000164 0.431
XeH+ Xenon, protonated 54.0  0.000246 0.646
Li3+ Lithium trimer cation 3.0  0.000014 0.036
LiCN lithium cyanide 7.0  0.000032 0.084
COH+ Carbon Monoxide, protonated 8.0  0.000036 0.096
NOH NOH 8.0  0.000036 0.096
BO2 Boron dioxide 75.1  0.000342 0.898
F2H+ Fluorine, protonated 9.0  0.000041 0.108
CNF iso cyanogen fluoride 9.0  0.000041 0.108
NaCN Sodium Cyanide 11.0  0.000050 0.132
Li2S dilithium sulfide 16.0  0.000073 0.191
FSN Thiazyl fluoride 16.0  0.000073 0.191
FNS Thionitrosyl fluoride 16.0  0.000073 0.191
SiS2 Silicon disulfide 16.0  0.000073 0.191
FClO chlorosyl fluoride 17.0  0.000077 0.203
CFCl chlorofluoromethylene 17.0  0.000077 0.203
ClOF Chlorine hypofluorite 17.0  0.000077 0.203
Cl2H+ Chlorine, protonated 17.0  0.000077 0.203
OPCl Phosphorus oxychloride 17.0  0.000077 0.203
H2Ar H2 Ar dimer 18.0  0.000082 0.215
KOH Potassium hydroxide 19.0  0.000087 0.227
KCN Potassium cyanide 19.0  0.000087 0.227
CuCN Copper cyanide 29.0  0.000132 0.347
CSe2 Carbon diselenide 34.0  0.000155 0.407
H2Br+ protonated hydrogen bromide 35.0  0.000159 0.419
CBr2 dibromomethylene 35.0  0.000159 0.419
ICN Cyanogen iodide 53.0  0.000241 0.634
INO Nitrosyl iodide 53.0  0.000241 0.634
HBNH Boranimine 7.0  0.000032 0.084
Li3N trilithium nitride 7.0  0.000032 0.084
N2H2 (Z)-Diazene 7.0  0.000032 0.084
NNOH+ Nitrous Oxide, O-protonated 8.0  0.000036 0.096
HNNO+ Nitrous oxide, N-protonated 8.0  0.000036 0.096
O3H+ protonated ozone 8.0  0.000036 0.096
C3O Tricarbon monoxide 8.0  0.000036 0.096
CO3 Carbon trioxide 8.0  0.000036 0.096
FNO2 Nitryl fluoride 9.0  0.000041 0.108
FONO Nitrosyl hypofluorite 9.0  0.000041 0.108
SiF3+ Silicon trifluoride cation 14.0  0.000064 0.167
HSCN thiocyanic acid 16.0  0.000073 0.191
HNCS Isothiocyanic acid 16.0  0.000073 0.191
SO2H+ protonated sulfur dioxide 16.0  0.000073 0.191
S2N2 Disulfur dinitride 16.0  0.000073 0.191
ClONO chlorine nitrite 17.0  0.000077 0.203
ClO2F Chloryl fluoride 17.0  0.000077 0.203
ScH3 Scandium trihydride 21.0  0.000096 0.251
AsCl3 Arsenous trichloride 33.0  0.000150 0.395
H3Se+ Hydrogen Selenide, protonated 34.0  0.000155 0.407
HCCBr bromoacetylene 35.0  0.000159 0.419
NBr3 Nitrogen Tribromide 35.0  0.000159 0.419
CH2BH methyleneborane 6.0  0.000027 0.072
C2H3- vinyl anion 6.0  0.000027 0.072
Be(OH)2 Beryllium hydroxide 8.0  0.000036 0.096
NH2NO Nitrosamide 8.0  0.000036 0.096
H2COO dioxymethyl 8.0  0.000036 0.096
BeCO3 Beryllium Carbonate 8.0  0.000036 0.096
NF3H+ protonated nitrogen trifluoride 9.0  0.000041 0.108
MgCO3 Magnesium Carbonate 12.0  0.000055 0.144
H2CSH+ Thioformaldehyde, protonated 16.0  0.000073 0.191
NH2SH Thiohydroxylamine 16.0  0.000073 0.191
NH3S sulfidoazane 16.0  0.000073 0.191
ClOF3 Chlorine trifluoride oxide 17.0  0.000077 0.203
CH2BrF Methane, bromofluoro- 35.0  0.000159 0.419
SiH3Br bromosilane 35.0  0.000159 0.419
CHFClBr fluorochlorobromomethane 35.0  0.000159 0.419
CBr2Cl2 dibromodichloromethane 35.0  0.000159 0.419
CFBr3 fluorotribromomethane 35.0  0.000159 0.419
CBr3Cl tribromochloromethane 35.0  0.000159 0.419
SiBr4 Silicon tetrabromide 35.0  0.000159 0.419
CHNCH2 2H-Azirine 7.0  0.000032 0.084
CHNHCH 1H-Azirine 7.0  0.000032 0.084
H2CCNH Ethenimine 7.0  0.000032 0.084
HCCNH2 Ethynamine 7.0  0.000032 0.084
NCNH3+ Cyanamide, protonated 7.0  0.000032 0.084
HNCNH2+ diiminomethane, protonated 7.0  0.000032 0.084
CH2BOH hydroxy(methylene)borane 8.0  0.000036 0.096
CH3BO Borane, methyloxo- 8.0  0.000036 0.096
BH3CO Borane carbonyl 8.0  0.000036 0.096
CNOH3 1,2-oxaziridine 8.0  0.000036 0.096
NH2NO2 nitramide 8.0  0.000036 0.096
CH2NOH formaldoxime 8.0  0.000036 0.096
CH3NO nitrosomethane 8.0  0.000036 0.096
Li2CO3 Lithium Carbonate 8.0  0.000036 0.096
SiF5- silicon pentafluoride anion 14.0  0.000064 0.167
H2SO3 Sulfurous acid 16.0  0.000073 0.191
MgSO4 Magnesium Sulfate 16.0  0.000073 0.191
SF5+ pentafluoro sulfur cation 16.0  0.000073 0.191
CH3ClH+ methyl chloride, protonated 17.0  0.000077 0.203
C2H2ClF 1-chloro-1-fluoroethylene 17.0  0.000077 0.203
CHFCHClz (Z)-1-Chloro-2-fluoroethene 17.0  0.000077 0.203
CHFCHCl (E)-1-chloro-2-fluoroethene 17.0  0.000077 0.203
ClCOClCO Oxalyl chloride 17.0  0.000077 0.203
CF2CCl2 difluorodichloroethylene 17.0  0.000077 0.203
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 17.0  0.000077 0.203
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene 17.0  0.000077 0.203
SOF4 Sulfur tetrafluoride oxide 32.0  0.000146 0.383
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 35.0  0.000159 0.419
CHBrCHBr Ethene, 1,2-dibromo-, (E)- 35.0  0.000159 0.419
CH3BH2 methylborane 6.0  0.000027 0.072
N2H5+ protonated hydrazine 7.0  0.000032 0.084
CH3N3 methyl azide 7.0  0.000032 0.084
H5O2+ Dihydroxonium ion 8.0  0.000036 0.096
NH2COOH Carbamic acid 8.0  0.000036 0.096
F2CCCF2 tetrafluoroallene 9.0  0.000041 0.108
CF3COO- trifluoro acetate anion 9.0  0.000041 0.108
PF3CH2 phosphorane, trifluoromethylene- 15.0  0.000068 0.179
CF3PH2 phosphine, (trifluoromethyl)- 15.0  0.000068 0.179
CH3SH2+ protonated methylsulfide 16.0  0.000073 0.191
CH2CHSH Ethenethiol 16.0  0.000073 0.191
SeF6 Selenium hexafluoride 34.0  0.000155 0.407
NH2CCNH2 Diaminoacetylene 7.0  0.000032 0.084
NH2CH2CN Aminoacetonitrile 7.0  0.000032 0.084
CH3NHN2+ methyl azide, protonated 7.0  0.000032 0.084
CH3CHOH+ acetaldehyde, protonated 8.0  0.000036 0.096
C2H4OH+ ethylene oxide, protonated 8.0  0.000036 0.096
NH2COOH2+ Carbamic acid, O-protonated 8.0  0.000036 0.096
NH3COOH+ protonated Carbamic acid 8.0  0.000036 0.096
NH3BF3 Amminetrifluoroboron 9.0  0.000041 0.108
CF3CHF2 pentafluoroethane 9.0  0.000041 0.108
CH3PH3+ methyl phosphine, protonated 15.0  0.000068 0.179
S4N4 Tetrasulfur tetranitride 16.0  0.000073 0.191
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 17.0  0.000077 0.203
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 17.0  0.000077 0.203
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 17.0  0.000077 0.203
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 17.0  0.000077 0.203
Ga2H6 digallane 31.0  0.000141 0.371
C2H5NH+ Protonated Aziridine 7.0  0.000032 0.084
C2H6N+ aziridine, protonated 7.0  0.000032 0.084
HCONHCH3 N-methylformamide 8.0  0.000036 0.096
CH5N2O+ urea, N-protonated 8.0  0.000036 0.096
H2NCOHNH2+ urea, protonated 8.0  0.000036 0.096
CH3COCCH 3-butyn-2-one 8.0  0.000036 0.096
CH2ClCH2OH 2-Chloroethanol 17.0  0.000077 0.203
C4H3ClO Furan, 2-chloro 17.0  0.000077 0.203
C4H3ClO Furan,3-chloro 17.0  0.000077 0.203
CH3SeCH3 dimethylselenide 34.0  0.000155 0.407
C3H7+ Isopropyl cation 6.0  0.000027 0.072
C3H7+ cyclopropane, protonated 6.0  0.000027 0.072
C3H5OH Cyclopropanol 8.0  0.000036 0.096
C3H6O Acetone enol 8.0  0.000036 0.096
C2H4O4 Formic acid dimer 8.0  0.000036 0.096
CH3PHCH3 dimethylphosphine 15.0  0.000068 0.179
CH3SO2NH2 methanesulfonamide 16.0  0.000073 0.191
CH2ClCH2OH2+ 2-chloroethanol, protonated 17.0  0.000077 0.203
C5H6 Propellane 6.0  0.000027 0.072
(CH3)2NH2+ dimethylammonium cation 7.0  0.000032 0.084
CH3CH2NH3+ ethylamine, protonated 7.0  0.000032 0.084
C4H6N+ pyrrole, protonated 7.0  0.000032 0.084
C4H6N+ pyrrole, beta-protonated 7.0  0.000032 0.084
C4H6N+ pyrrole, alpha-protonated 7.0  0.000032 0.084
CH2FCH2CH3 1-Fluoropropane 9.0  0.000041 0.108
CH3CHFCH3 2-Fluoropropane 9.0  0.000041 0.108
Si3H8 trisilane 14.0  0.000064 0.167
SiCl2(CH3)2 dichlorodimethylsilane 17.0  0.000077 0.203
C4H8 methylcyclopropane 6.0  0.000027 0.072
C6H6 Benzvalene 6.0  0.000027 0.072
C5H6N+ Pyridinium 7.0  0.000032 0.084
C3H6S3 1,3,5-Trithiane 16.0  0.000073 0.191
C6H4Cl2 1,2-dichlorobenzene 17.0  0.000077 0.203
C6H4Cl2 1,3-dichlorobenzene 17.0  0.000077 0.203
C6H7+ benzene, protonated 6.0  0.000027 0.072
C6H5NO nitrosobenzene 8.0  0.000036 0.096
P(CH3)3 trimethylphosphine 15.0  0.000068 0.179
B4H10 Tetraborane(10) 5.0  0.000023 0.060
C3H7NH3+ n-propylamine, protonated 7.0  0.000032 0.084
(CH3)3NH+ protonated trimethyl amine 7.0  0.000032 0.084
C4H8O2 Butanoic acid 8.0  0.000036 0.096
C4H9SH 1-Butanethiol 16.0  0.000073 0.191
NH(C2H5)2 diethylamine 7.0  0.000032 0.084
C5H9NO2 Proline 8.0  0.000036 0.096
C6H12O Oxepane 8.0  0.000036 0.096
C6H12O hexanal 8.0  0.000036 0.096
C6H5COC6H5 benzophenone 8.0  0.000036 0.096
C14H14 Bibenzyl 6.0  0.000027 0.072
C9H20 Nonane 6.0  0.000027 0.072
C18H12 Tetracene 6.0  0.000027 0.072
C10H22 Decane 6.0  0.000027 0.072
C19H16 Triphenylmethane 6.0  0.000027 0.072
C60 Buckminsterfullerene 6.0  0.000027 0.072

These corrections are obtained from the atomic energy levels (MOORE) and the spin-orbit splittings from Herzberg. They are a weighted average of the splittings of the lowest energy state.
For example Carbon atom has a 3P ground state with the following splittings:

J Energy (cm-1) degeneracyEnergy * degeneracy
00.010.0
116.4349.2
243.55217.5
Total9266.7
The degeneracy of each J level is 2*J+1. The weighted average is then 266.7 / 9 = 29.63 cm-1
References

Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules,, Van Nostrand Reinhold Co., 1979
Moore, C.E.,Atomic Energy Levels,NBS467, 1949.