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 B1B95/6-31+G**
Calculated values were scaled by 0.9566.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.660
C4H10O Ethoxy ethane 12 A1 240 182 -58 1.317
C4H10O Ethoxy ethane 20 A2 137 98 -39 1.402
CH3COOH Acetic acid 18 torsion A" 93 65 -28 1.441
CH3OH Methyl alcohol 12 torsion A" 200 307 107 0.651
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.255
C2H4+ Ethylene cation 4 torsion Au 84 -483 -567 -0.174
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.516
CH3COCl Acetyl Chloride 15 torsion A" 166 121 -45 1.369
C3F8 perfluoropropane 13 A2 276 206 -70 1.340
CH3COOCH3 methyl acetate 26 torsion A" 136 89 -47 1.528
CH3COOCH3 methyl acetate 27 torsion A" 110 27 -83 4.076
C2Br4 tetrabromoethene 7 B2g 464 992 528 0.468
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 67 -24 1.348
CH3CH2CH2CH3 Butane 5 Ag 1442 403 -1039 3.575
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.411
CH3CH2CH2CH3 Butane 36 Bu 271 3008 2737 0.090
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.713
CH2ClCHO chloroacetaldehyde 15 A" 59 164 105 0.360
C5H12 Pentane 23 A2 131 104 -27 1.257
C3F6 hexafluoropropene 21 A" 60 25 -35 2.422
C5H8 Cyclopentene 18 torsion A' 254 154 -100 1.650
CF3CHF2 pentafluoroethane 18 torsion A" 75 59 -16 1.274
C4H6O2 2,3-Butanedione 21 torsion Bg 240 100 -140 2.405
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1009 -382 1.379
C6H4 Benzyne 24 B2 472 370 -102 1.277
C5H12 Propane, 2,2-dimethyl- 12 T1 203 296 93 0.686
C2H3NO3 Oxamic acid 3 A' 2600 3463 863 0.751
C2H3NO3 Oxamic acid 15 A' 328 248 -80 1.322
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.260
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.428
C3H6O Oxetane 18 B1 90 -40 -130 -2.228
C3O2 Carbon suboxide 7 Πu 61 156 95 0.391
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 676 -2403 4.557
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
HCCBr bromoacetylene 5 Π 295 450 155 0.656
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.307
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 87 -30 1.347
C6H6 Benzvalene 10 A1 996 743 -253 1.340
H2CS- thioformaldehyde anion 4 B1 450 282 -168 1.593
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.309
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.683
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.275
CFCl2 dichlorofluoromethyl radical 2 A' 747 593 -154 1.260
CH3OO methylperoxy radical 12 torsion A" 170 120 -50 1.414
CH2OH Hydroxymethyl radical 9 torsion A 234 419 185 0.558
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 138 -126 1.917
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 96 -262 3.734
HCCN cyanomethylene 5 Π 129 -221 -350 -0.584
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.279
CH2Cl chloromethyl radical 4 B1 402 193 -209 2.087
BF3+ boron trifluoride cation 5 B2 1791 693 -1098 2.583
BeBr2 Beryllium bromide 3 Πu 207 300 93 0.691
BCl3+ Boron Trichloride cation 3 E' 1104 801 -303 1.378
N2O3 Dinitrogen trioxide 9 torsion A" 63 136 73 0.463
C3O Tricarbon monoxide 5 Π 109 184 75 0.592
AsSe Arsenic monoselenide 1 Σ 280 416 136 0.674
SiC2 Silicon dicarbide 3 B2 196 146 -51 1.347
C3 carbon trimer 3 Πu 63 143 80 0.443
S3 Sulfur trimer 2 A1 281 576 295 0.488
SiH2D2 silane-d2 6 B1 2183 1566 -617 1.394
SiH2D2 silane-d2 8 B2 1601 2167 566 0.739
N(SiH3)3 trisilylamine 18 E' 190 149 -41 1.279
H3O+ hydronium cation 2 A1 954 742 -212 1.285
SiF3 Silicon trifluoride radical 2 A1 406 285 -121 1.425
SiF3 Silicon trifluoride radical 3 E 959 669 -289 1.432
SiF3 Silicon trifluoride radical 4 E 290 -5069 -5359 -0.057
ClOO chloroperoxy radical 2 A' 414 293 -120 1.411
ClOO chloroperoxy radical 3 A' 201 108 -93 1.858
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.277
B4H10 Tetraborane(10) 11 A1 785 573 -212 1.370
B4H10 Tetraborane(10) 12 A1 559 212 -347 2.632
B4H10 Tetraborane(10) 19 A2 662 393 -269 1.683
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
B5H9 pentaborane9 13 B1 240 595 355 0.404
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 475 -125 1.264
B5H9 pentaborane9 22 E 1409 1038 -371 1.358
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.664
H2OH2O water dimer 8 A' 103 155 52 0.664
H2OH2O water dimer 11 A" 108 171 63 0.633
H2OH2O water dimer 12 A" 88 140 52 0.629
F3- trifluoride anion 2 Σu 550 412 -138 1.335
H2POH Phosphinous acid 9 A" 375 261 -115 1.440
Mg2 Magnesium diatomic 1 Σg 48 70 22 0.686
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.380
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
NH2NN+ hydrazoic acid, protonated 6 A' 489 110 -379 4.464
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2245 624 0.722
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.480
SNO Nitrogen oxide sulfide 3 A' 792 495 -298 1.602
ONNO NO dimer 2 A1 239 390 151 0.613
ONNO NO dimer 3 A1 135 330 196 0.407
ONNO NO dimer 4 torsion A2 117 214 97 0.546
ONNO NO dimer 6 B2 429 713 284 0.602
AlNC Aluminum isocyanide 3 Π 100 152 52 0.659