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 CCD/cc-pVDZ
Calculated values were scaled by 0.9567.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.604
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.288
C2H4+ Ethylene cation 4 torsion Au 84 171 87 0.492
HCN+ hydrogen cyanide cation 1 Σ 3050 3519 469 0.867
HCN+ hydrogen cyanide cation 2 Σ 1800 2717 917 0.662
CHONH2 formamide 12 torsion A" 289 -259 -547 -1.116
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.283
C3F8 perfluoropropane 13 A2 276 217 -59 1.272
C10H8 naphthalene 27 B2g 770 594 -176 1.296
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.516
CH3CH2CH2CH3 Butane 8 Ag 1151 824 -327 1.397
CH3CH2CH2CH3 Butane 36 Bu 271 3012 2741 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.454
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 245 -2715 12.098
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 651 -795 2.222
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 754 -690 1.916
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1425 699 0.509
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1432 802 0.440
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2997 2746 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3005 2803 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.985
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 736 -2274 4.087
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 947 -312 1.330
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3057 2294 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3079 2956 0.040
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.761
CH2ClCHO chloroacetaldehyde 15 torsion A 27 69 42 0.394
CH2ClCHO chloroacetaldehyde 15 A" 59 160 101 0.369
CHSNH2 thioformamide 12 A" 393 191 -202 2.059
C3F6 hexafluoropropene 21 A" 60 37 -23 1.637
C5H8 Cyclopentene 18 torsion A' 254 172 -82 1.479
CH2NN diazomethane 6 B1 406 290 -116 1.402
NH2CN cyanamide 5 torsion A' 408 730 322 0.559
C4H6O2 2,3-Butanedione 21 torsion Bg 240 126 -114 1.910
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1026 -365 1.355
C3H6O Oxetane 18 B1 90 42 -47 2.121
C3O2 Carbon suboxide 7 Πu 61 42 -19 1.469
HCNO fulminic acid 5 torsion Π 224 -21 -246 -10.435
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2409 4.600
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.324
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 92 -25 1.266
CO+ carbon monoxide cation 1 Σ 2184 2608 424 0.837
C6H6 Benzvalene 10 A1 996 740 -256 1.347
H2CS- thioformaldehyde anion 4 B1 450 -162 -612 -2.784
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.466
CH2NH+ Methanimine cation 4 A' 1370 1780 410 0.770
CN Cyano radical 1 Σ 2042 2529 486 0.808
C2H Ethynyl radical 3 torsion Π 372 728 357 0.510
CH3 Methyl radical 2 torsion A2" 606 382 -225 1.588
CH2OH Hydroxymethyl radical 9 torsion A 234 427 193 0.548
HCCN cyanomethylene 5 Π 129 -407 -535 -0.317
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2Cl chloromethyl radical 4 B1 402 -236 -638 -1.700
BF3+ boron trifluoride cation 5 B2 1791 3092 1301 0.579
HN3+ Hydrazoic acid cation 2 A' 1850 2929 1079 0.632
FOOF Perfluoroperoxide 1 A 1210 952 -258 1.271
CaBr2 Calcium dibromide 3 Πu 72 38 -34 1.908
HOCl+ hypochlorous acid cation 3 A' 830 1235 405 0.672
O3 Ozone 3 B2 1042 1650 608 0.632
OClO- Chlorine dioxide anion 2 A1 418 333 -85 1.257
NO Nitric oxide 1 Σ 1876 2917 1041 0.643
NO2 Nitrogen dioxide 1 A1 1318 3201 1883 0.412
NO2 Nitrogen dioxide 2 A1 750 -936 -1686 -0.802
NO2 Nitrogen dioxide 3 B2 1618 8595 6977 0.188
N2O3 Dinitrogen trioxide 9 torsion A" 63 146 83 0.432
AsSe Arsenic monoselenide 1 Σ 280 416 136 0.673
VO Vanadium monoxide 1 Σ 1002 1886 884 0.531
SiC2 Silicon dicarbide 3 B2 196 -225 -422 -0.871
C3 carbon trimer 3 Πu 63 128 64 0.496
SiP Silicon monophosphide 1 Σ 611 917 306 0.666
S3 Sulfur trimer 2 A1 281 580 299 0.484
SiHF3 trifluorosilane 2 A1 858 387 -471 2.218
SiH2D2 silane-d2 6 B1 2183 1567 -616 1.393
SiH2D2 silane-d2 8 B2 1601 2169 568 0.738
PO Phosphorus monoxide 1 Σ 1220 2150 929 0.568
B4H10 Tetraborane(10) 10 A1 827 654 -173 1.265
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.453
B4H10 Tetraborane(10) 12 A1 559 216 -343 2.593
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.673
Cl3- trichloride anion 2 Σu 327 242 -85 1.349
B5H9 pentaborane9 13 B1 240 586 346 0.410
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 456 -144 1.316
B5H9 pentaborane9 22 E 1409 1045 -364 1.348
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.639
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.657
H2POH Phosphinous acid 9 A" 375 233 -142 1.611
Mg2 Magnesium diatomic 1 Σg 48 14 -34 3.366
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.370
H2CNCN cyanamide, methylene 3 A' 2208 2990 782 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2237 616 0.725
SNO Nitrogen oxide sulfide 1 A' 1527 500 -1027 3.052
ONNO NO dimer 2 A1 239 358 118 0.669
ONNO NO dimer 3 A1 135 325 190 0.414
ONNO NO dimer 4 torsion A2 117 236 119 0.495
ONNO NO dimer 6 B2 429 687 258 0.625
NSO sulfinyl amidogen 2 A' 1010 723 -287 1.397