return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/6-311G**
Calculated values were scaled by 0.9647.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 328 128 0.610
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.292
C2Cl6 hexachloroethane 4 A1u 61 90 29 0.675
CH2I2 Diiodomethane 3 A1 704 465 -239 1.515
CH2I2 Diiodomethane 4 A1 285 115 -170 2.480
CH2I2 Diiodomethane 7 B1 896 702 -194 1.276
CH2I2 Diiodomethane 9 B2 738 559 -179 1.319
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.274
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 367 -320 1.872
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.247
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.526
CH3CH2CH2CH3 Butane 8 Ag 1151 823 -328 1.399
CH3CH2CH2CH3 Butane 36 Bu 271 2997 2726 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 193 -2767 15.368
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.115
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 639 -807 2.263
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 746 -698 1.937
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1439 713 0.504
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1443 813 0.436
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3002 2751 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3009 2807 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 117 -2893 25.812
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 749 -2261 4.017
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 966 -293 1.303
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3059 2296 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3080 2957 0.040
CHSNH2 thioformamide 12 A" 393 -144 -537 -2.726
C5H8 Bicyclo[1.1.1]pentane 2 A1' 2887 1507 -1380 1.915
C5H8 Bicyclo[1.1.1]pentane 3 A1' 1509 1093 -416 1.381
C5H8 Bicyclo[1.1.1]pentane 4 A1' 1107 885 -221 1.250
CH2NN diazomethane 6 B1 406 274 -132 1.483
NH2CN cyanamide 5 torsion A' 408 699 291 0.583
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1018 -373 1.367
F2CCCF2 tetrafluoroallene 5 B2 2052 704 -1348 2.916
F2CCCF2 tetrafluoroallene 6 B2 1030 564 -466 1.827
F2CCCF2 tetrafluoroallene 7 B2 581 379 -202 1.534
CH2CCH2 allene 1 A1 3015 1035 -1980 2.913
CH2CCH2 allene 8 E 3086 1433 -1653 2.153
C3O2 Carbon suboxide 7 Πu 61 -55 -116 -1.116
CBr4 Carbon tetrabromide 3 T2 672 258 -414 2.602
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 650 -2429 4.738
HCCBr bromoacetylene 5 Π 295 217 -78 1.361
C6H6 Benzvalene 10 A1 996 735 -261 1.355
H2CS- thioformaldehyde anion 4 B1 450 -116 -566 -3.883
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 220 -117 1.535
LiOH lithium hydroxide 3 Π 257 371 114 0.692
CH2Cl chloromethyl radical 4 B1 402 -143 -545 -2.812
NF3 Nitrogen trifluoride 1 A1 1032 633 -399 1.630
NF3 Nitrogen trifluoride 2 A1 647 1012 365 0.640
NF3 Nitrogen trifluoride 3 E 907 482 -425 1.881
NF3 Nitrogen trifluoride 4 E 492 910 418 0.541
CaBr2 Calcium dibromide 3 Πu 72 34 -38 2.103
CaF2 Calcium difluoride 2 A1 120 59 -61 2.042
OClO- Chlorine dioxide anion 2 A1 418 304 -114 1.375
BCl3+ Boron Trichloride cation 3 E' 1104 659 -445 1.676
N2O3 Dinitrogen trioxide 9 torsion A" 63 143 80 0.440
Li2O dilithium oxide 3 Πu 112 56 -56 2.009
SiC2 Silicon dicarbide 3 B2 196 83 -113 2.361
C4 Carbon tetramer 4 Πg 323 212 -111 1.523
S3 Sulfur trimer 2 A1 281 522 241 0.538
SiH3Cl chlorosilane 5 E 954 2244 1290 0.425
SiH2D2 silane-d2 6 B1 2183 1602 -581 1.363
SiH2D2 silane-d2 8 B2 1601 2216 615 0.722
BH2NH2 Boranamine 8 B1 670 536 -134 1.249
B5H9 pentaborane9 12 B1 741 586 -155 1.265
B5H9 pentaborane9 14 B2 2610 1638 -972 1.593
B5H9 pentaborane9 16 B2 1036 459 -577 2.255
B5H9 pentaborane9 19 E 2610 1874 -736 1.393
B5H9 pentaborane9 21 E 1634 1061 -573 1.541
B5H9 pentaborane9 22 E 1409 906 -503 1.556
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.662
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.675
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.361
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2164 543 0.749
SNO Nitrogen oxide sulfide 1 A' 1527 503 -1024 3.036
ONNO NO dimer 3 A1 135 87 -48 1.548