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 MP3/cc-pVTZ
Calculated values were scaled by 0.9447.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 288 88 0.693
HCN+ hydrogen cyanide cation 2 Σ 1800 2609 809 0.690
CH3SCH3+ dimethyl sulfide cation 15 B1 172 135 -37 1.274
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 186 -2774 15.892
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.265
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 646 -800 2.237
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 739 -705 1.953
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1425 699 0.509
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1431 801 0.440
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2980 2729 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2989 2787 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 106 -2904 28.276
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 732 -2278 4.112
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 940 -319 1.339
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3033 2270 0.252
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3057 2934 0.040
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.752
CHSNH2 thioformamide 12 A" 393 300 -93 1.310
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.379
C3H6O Oxetane 18 B1 90 37 -53 2.446
C3O2 Carbon suboxide 7 Πu 61 -55 -116 -1.106
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 672 -2406 4.579
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.336
H2CS- thioformaldehyde anion 4 B1 450 225 -225 2.004
CN Cyano radical 1 Σ 2042 2558 515 0.799
C2H Ethynyl radical 2 Σ 1841 2299 458 0.801
C2H Ethynyl radical 3 torsion Π 372 747 376 0.497
CH3 Methyl radical 2 torsion A2" 606 470 -137 1.291
CH2OH Hydroxymethyl radical 9 torsion A 234 399 165 0.587
HCCN cyanomethylene 5 Π 129 -353 -482 -0.365
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
CH2Cl chloromethyl radical 4 B1 402 73 -329 5.510
BF3+ boron trifluoride cation 5 B2 1791 3202 1411 0.559
HN3+ Hydrazoic acid cation 2 A' 1850 2757 907 0.671
CaBr2 Calcium dibromide 3 Πu 72 36 -36 2.015
O3 Ozone 3 B2 1042 1619 577 0.644
NO Nitric oxide 1 Σ 1876 2463 587 0.762
AsSe Arsenic monoselenide 1 Σ 280 420 140 0.667
VO Vanadium monoxide 1 Σ 1002 1786 785 0.561
C3 carbon trimer 3 Πu 63 91 27 0.699
SiP Silicon monophosphide 1 Σ 611 987 376 0.619
S3 Sulfur trimer 2 A1 281 579 298 0.485
SiH2D2 silane-d2 6 B1 2183 1561 -622 1.399
SiH2D2 silane-d2 8 B2 1601 2159 558 0.741
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 776 -260 1.336
B5H9 pentaborane9 18 B2 600 458 -142 1.309
B5H9 pentaborane9 22 E 1409 1037 -372 1.359
OPCl Phosphorus oxychloride 2 A' 308 491 183 0.628
OPCl Phosphorus oxychloride 3 A' 492 303 -189 1.622
H2POH Phosphinous acid 9 A" 375 260 -115 1.442
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2272 651 0.714
SNO Nitrogen oxide sulfide 3 A' 792 491 -302 1.615
ONNO NO dimer 3 A1 135 284 150 0.473
ONNO NO dimer 4 torsion A2 117 230 113 0.509
ONNO NO dimer 6 B2 429 669 239 0.642
ClONO chlorine nitrite 4 A' 406 605 199 0.671
ONONO Nitrosyl nitrite 9 B2 380 586 206 0.649