return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/aug-cc-pVDZ
Calculated values were scaled by 0.9645.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 301 101 0.665
C2H6O2S Dimethyl sulfone 20 B1 262 197 -65 1.333
C2H4+ Ethylene cation 4 torsion Au 84 159 75 0.529
C2H2 Acetylene 4 Πg 612 439 -173 1.393
HCN+ hydrogen cyanide cation 1 Σ 3050 3541 491 0.861
HCN+ hydrogen cyanide cation 2 Σ 1800 2723 923 0.661
CHONH2 formamide 12 torsion A" 289 81 -208 3.579
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 553 -142 1.257
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.509
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.401
CH3CH2CH2CH3 Butane 36 Bu 271 3008 2737 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 191 -2769 15.519
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.111
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 648 -798 2.232
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 742 -702 1.946
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1427 701 0.509
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1433 803 0.440
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3008 2757 0.083
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3017 2815 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 106 -2904 28.426
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 737 -2273 4.085
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 952 -307 1.322
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3069 2306 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3091 2968 0.040
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.764
CHSNH2 thioformamide 12 A" 393 308 -85 1.275
C4H2 Diacetylene 7 Πg 482 -608 -1090 -0.793
C4H2 Diacetylene 9 Πu 231 151 -80 1.535
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1013 -378 1.374
C3H6O Oxetane 18 B1 90 -55 -145 -1.623
C3O2 Carbon suboxide 7 Πu 61 -125 -186 -0.488
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2417 4.653
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.319
CO+ carbon monoxide cation 1 Σ 2184 2610 426 0.837
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 259 -191 1.738
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 265 -72 1.271
CH2NH+ Methanimine cation 4 A' 1370 1784 414 0.768
CN Cyano radical 1 Σ 2042 2542 499 0.803
C2H Ethynyl radical 2 Σ 1841 2253 413 0.817
C2H Ethynyl radical 3 torsion Π 372 681 309 0.546
CH3 Methyl radical 2 torsion A2" 606 481 -125 1.261
CH2OH Hydroxymethyl radical 9 torsion A 234 406 172 0.577
HCCN cyanomethylene 5 Π 129 -470 -599 -0.274
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
CH2Cl chloromethyl radical 4 B1 402 -160 -562 -2.509
BF3+ boron trifluoride cation 5 B2 1791 2970 1179 0.603
HN3+ Hydrazoic acid cation 2 A' 1850 2963 1113 0.624
HOCl+ hypochlorous acid cation 3 A' 830 1238 408 0.670
O3 Ozone 3 B2 1042 1627 585 0.640
NO Nitric oxide 1 Σ 1876 2935 1059 0.639
NO2 Nitrogen dioxide 3 B2 1618 4222 2604 0.383
C3O Tricarbon monoxide 5 Π 109 -75 -184 -1.459
AsSe Arsenic monoselenide 1 Σ 280 412 132 0.680
GaO Gallium monoxide 1 Σ 755 585 -170 1.290
VO Vanadium monoxide 1 Σ 1002 1916 915 0.523
SiC2 Silicon dicarbide 3 B2 196 -240 -436 -0.820
C3 carbon trimer 3 Πu 63 -150 -213 -0.423
SiP Silicon monophosphide 1 Σ 611 922 311 0.663
C4 Carbon tetramer 4 Πg 323 -49 -372 -6.610
S3 Sulfur trimer 2 A1 281 581 300 0.484
SiH2D2 silane-d2 6 B1 2183 1565 -618 1.395
SiH2D2 silane-d2 8 B2 1601 2165 564 0.739
PO Phosphorus monoxide 1 Σ 1220 4365 3145 0.280
GeF Germanium monofluoride 1 Σ 809 634 -175 1.276
B4H10 Tetraborane(10) 10 A1 827 661 -166 1.251
B4H10 Tetraborane(10) 11 A1 785 542 -243 1.447
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.516
B4H10 Tetraborane(10) 19 A2 662 392 -270 1.687
Cl3- trichloride anion 2 Σu 327 208 -119 1.574
B5H9 pentaborane9 13 B1 240 592 352 0.405
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 459 -141 1.307
B5H9 pentaborane9 22 E 1409 1050 -359 1.341
OPCl Phosphorus oxychloride 2 A' 308 473 165 0.651
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.698
F3- trifluoride anion 2 Σu 550 143 -407 3.858
H2POH Phosphinous acid 9 A" 375 245 -130 1.533
Mg2 Magnesium diatomic 1 Σg 48 20 -28 2.437
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.372
H2CNCN cyanamide, methylene 3 A' 2208 3003 795 0.735
H2CNCN cyanamide, methylene 4 A' 1621 2233 612 0.726
SNO Nitrogen oxide sulfide 1 A' 1527 503 -1024 3.035
ONNO NO dimer 2 A1 239 358 118 0.669
ONNO NO dimer 3 A1 135 312 177 0.432
ONNO NO dimer 4 torsion A2 117 224 107 0.521
ONNO NO dimer 6 B2 429 698 269 0.615
NSO sulfinyl amidogen 2 A' 1010 741 -269 1.364