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 0.9626.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 347 147 0.577
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.254
C2Cl6 hexachloroethane 4 A1u 61 90 29 0.678
C2H2 Acetylene 4 Πg 612 330 -282 1.857
CH3CCH propyne 9 E 633 498 -135 1.271
CH3CCH propyne 10 E 328 210 -118 1.563
CH2I2 Diiodomethane 3 A1 704 463 -241 1.521
CH2I2 Diiodomethane 4 A1 285 114 -171 2.497
CH2I2 Diiodomethane 7 B1 896 711 -185 1.260
CH2I2 Diiodomethane 9 B2 738 555 -183 1.329
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.303
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.277
C10H8 naphthalene 12 Au 581 409 -172 1.420
C10H8 naphthalene 27 B2g 770 402 -368 1.916
C10H8 naphthalene 28 B2g 461 -371 -832 -1.241
C6H5CHO benzaldehyde 32 A" 688 445 -243 1.547
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 397 -290 1.729
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.493
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.401
CH3CH2CH2CH3 Butane 36 Bu 271 2976 2705 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.405
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.206
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 633 -813 2.284
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 739 -705 1.953
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1450 724 0.501
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1451 821 0.434
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2981 2730 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2989 2787 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 115 -2895 26.168
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 747 -2263 4.028
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 970 -289 1.299
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3038 2275 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3060 2937 0.040
CHSNH2 thioformamide 12 A" 393 31 -362 12.585
C3F6 hexafluoropropene 21 A" 60 32 -28 1.848
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1016 -375 1.369
F2CCCF2 tetrafluoroallene 5 B2 2052 702 -1350 2.922
F2CCCF2 tetrafluoroallene 6 B2 1030 563 -467 1.831
F2CCCF2 tetrafluoroallene 7 B2 581 378 -203 1.538
CH2CCH2 allene 1 A1 3015 1033 -1982 2.918
CH2CCH2 allene 8 E 3086 1434 -1652 2.152
C3H6O Oxetane 18 B1 90 -36 -126 -2.505
C3O2 Carbon suboxide 7 Πu 61 -55 -116 -1.119
CBr4 Carbon tetrabromide 3 T2 672 258 -414 2.608
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 648 -2431 4.751
HCCBr bromoacetylene 4 Π 618 483 -135 1.280
HCCBr bromoacetylene 5 Π 295 168 -127 1.759
C6H6 Benzvalene 10 A1 996 731 -265 1.363
H2CS- thioformaldehyde anion 4 B1 450 -148 -598 -3.045
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 213 -124 1.579
LiOH lithium hydroxide 3 Π 257 396 139 0.648
NaOH sodium hydroxide 3 torsion Π 300 203 -97 1.480
CH3 Methyl radical 2 torsion A2" 606 429 -178 1.414
CH2OH Hydroxymethyl radical 8 torsion A 482 691 209 0.698
CH2OH Hydroxymethyl radical 9 torsion A 234 458 224 0.511
CHCl2 dichloromethyl radical 4 A' 190 302 112 0.630
CH2Cl chloromethyl radical 4 B1 402 -161 -563 -2.491
NF3 Nitrogen trifluoride 1 A1 1032 632 -400 1.634
NF3 Nitrogen trifluoride 2 A1 647 1009 362 0.641
NF3 Nitrogen trifluoride 3 E 907 481 -426 1.885
NF3 Nitrogen trifluoride 4 E 492 908 416 0.542
IF5 pentafluoroiodine 7 E 591 326 -265 1.813
CaBr2 Calcium dibromide 3 Πu 72 34 -38 2.108
CaF2 Calcium difluoride 2 A1 120 59 -61 2.047
OClO- Chlorine dioxide anion 2 A1 418 304 -114 1.377
BCl3+ Boron Trichloride cation 3 E' 1104 657 -446 1.679
Li2O dilithium oxide 3 Πu 112 55 -56 2.014
SiC2 Silicon dicarbide 3 B2 196 83 -113 2.366
C4 Carbon tetramer 4 Πg 323 212 -111 1.526
S3 Sulfur trimer 2 A1 281 522 241 0.539
SiH2D2 silane-d2 6 B1 2183 1546 -637 1.412
SiH2D2 silane-d2 8 B2 1601 2139 538 0.749
N(SiH3)3 trisilylamine 18 E' 190 980 790 0.194
PO Phosphorus monoxide 1 Σ 1220 1924 703 0.634
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 470 -130 1.277
B5H9 pentaborane9 22 E 1409 1056 -353 1.334
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.679
H2OH2O water dimer 11 A" 108 167 59 0.647
Mg2 Magnesium diatomic 1 Σg 48 21 -27 2.326
Al2 Aluminum diatomic 1 Σg 284 427 143 0.665
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.365
H2CNCN cyanamide, methylene 3 A' 2208 2962 754 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2159 538 0.751
SNO Nitrogen oxide sulfide 1 A' 1527 502 -1025 3.043
ONNO NO dimer 3 A1 135 87 -48 1.551