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=FULL/cc-pVTZ
Calculated values were scaled by 0.9481.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 293 93 0.683
CHONH2 formamide 12 torsion A" 289 99 -189 2.908
CH3SCH3+ dimethyl sulfide cation 15 B1 172 136 -36 1.268
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.523
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.403
CH3CH2CH2CH3 Butane 30 Bu 1461 2909 1448 0.502
CH3CH2CH2CH3 Butane 36 Bu 271 2966 2695 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 187 -2773 15.792
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.178
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 649 -797 2.228
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 744 -700 1.941
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1437 711 0.505
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1444 814 0.436
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2986 2735 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2996 2794 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.772
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 735 -2275 4.094
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 946 -313 1.331
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3019 2256 0.253
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3044 2921 0.040
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.754
C3H6O Oxetane 18 B1 90 23 -67 3.954
C3O2 Carbon suboxide 7 Πu 61 -63 -124 -0.969
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 689 -2389 4.466
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.299
H2CS- thioformaldehyde anion 4 B1 450 240 -210 1.875
CH2OH Hydroxymethyl radical 9 torsion A 234 399 165 0.587
HCCN cyanomethylene 5 Π 129 -372 -501 -0.346
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 191 -211 2.101
BF3+ boron trifluoride cation 5 B2 1791 893 -898 2.005
NF3 Nitrogen trifluoride 1 A1 1032 656 -376 1.573
NF3 Nitrogen trifluoride 2 A1 647 1048 401 0.618
NF3 Nitrogen trifluoride 3 E 907 500 -407 1.812
NF3 Nitrogen trifluoride 4 E 492 968 476 0.508
CaBr2 Calcium dibromide 3 Πu 72 33 -39 2.189
BCl3+ Boron Trichloride cation 3 E' 1104 768 -336 1.437
AsSe Arsenic monoselenide 1 Σ 280 400 120 0.699
SiC2 Silicon dicarbide 3 B2 196 141 -56 1.395
C3 carbon trimer 3 Πu 63 93 29 0.685
S3 Sulfur trimer 2 A1 281 589 308 0.477
SiHF3 trifluorosilane 6 E 306 814 508 0.376
SiH2D2 silane-d2 6 B1 2183 1561 -622 1.398
SiH2D2 silane-d2 8 B2 1601 2160 559 0.741
Br3- tribromide anion 2 Σu 214 167 -47 1.280
Cl3- trichloride anion 2 Σu 327 214 -113 1.526
OPCl Phosphorus oxychloride 2 A' 308 494 186 0.623
OPCl Phosphorus oxychloride 3 A' 492 303 -189 1.622
F3- trifluoride anion 2 Σu 550 411 -139 1.339
H2POH Phosphinous acid 9 A" 375 254 -121 1.478
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.363
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2229 608 0.727
SNO Nitrogen oxide sulfide 3 A' 792 485 -307 1.632
ONNO NO dimer 2 A1 239 368 129 0.650
ONNO NO dimer 3 A1 135 324 189 0.415
ONNO NO dimer 4 torsion A2 117 217 100 0.540
ONNO NO dimer 6 B2 429 724 295 0.592
ONONO Nitrosyl nitrite 9 B2 380 547 167 0.694