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 B3PW91/6-31G**
Calculated values were scaled by 0.9584.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.298
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.367
CH3CONH2 Acetamide 20 A 259 151 -108 1.715
CH3COOH Acetic acid 18 torsion A" 93 73 -20 1.282
CH3OH Methyl alcohol 12 torsion A" 200 323 123 0.619
CH3COCH3 Acetone 12 torsion A2 77 20 -57 3.857
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.256
C2H4+ Ethylene cation 4 torsion Au 84 -451 -535 -0.187
CHONH2 formamide 12 torsion A" 289 196 -93 1.473
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.474
CH3COCl Acetyl Chloride 15 torsion A" 166 130 -36 1.282
C2F6 hexafluoroethane 4 torsion A1u 68 48 -20 1.405
C3F8 perfluoropropane 13 A2 276 208 -68 1.326
CH3COOCH3 methyl acetate 27 torsion A" 110 43 -67 2.558
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.548
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 2999 2728 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 184 -2776 16.124
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 239 -2721 12.395
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 622 -824 2.325
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 717 -727 2.013
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1429 703 0.508
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1435 805 0.439
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2991 2740 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3004 2802 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 107 -2903 28.076
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 735 -2275 4.097
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 935 -324 1.346
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3053 2290 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3080 2957 0.040
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
CH2ClCHO chloroacetaldehyde 15 A" 59 166 107 0.356
C3F6 hexafluoropropene 21 A" 60 21 -39 2.905
C5H8 Cyclopentene 18 torsion A' 254 137 -117 1.849
CF3CHF2 pentafluoroethane 18 torsion A" 75 59 -16 1.267
C4H6O2 2,3-Butanedione 21 torsion Bg 240 95 -145 2.515
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1010 -381 1.377
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.372
C3H6O Oxetane 18 B1 90 50 -40 1.786
C3O2 Carbon suboxide 7 Πu 61 118 57 0.519
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2410 4.605
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.292
CH3ONO Methyl nitrite 15 torsion A" 186 124 -62 1.505
C6H6 Benzvalene 10 A1 996 745 -251 1.337
C2F2 difluoroacetylene 4 Πg 270 208 -62 1.296
H2CS- thioformaldehyde anion 4 B1 450 -49 -499 -9.271
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
CFCl2 dichlorofluoromethyl radical 2 A' 747 585 -162 1.277
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.305
CH3 Methyl radical 2 torsion A2" 606 448 -159 1.355
CH2OH Hydroxymethyl radical 9 torsion A 234 418 184 0.560
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.797
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.622
HCCN cyanomethylene 5 Π 129 -284 -413 -0.454
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
CH2Cl chloromethyl radical 4 B1 402 133 -269 3.021
HClO4 perchloric acid 12 A" 191 143 -48 1.331
BF3+ boron trifluoride cation 5 B2 1791 745 -1046 2.404
NF3 Nitrogen trifluoride 1 A1 1032 631 -401 1.637
NF3 Nitrogen trifluoride 2 A1 647 1038 391 0.623
NF3 Nitrogen trifluoride 3 E 907 472 -435 1.922
NF3 Nitrogen trifluoride 4 E 492 914 422 0.538
BeBr2 Beryllium bromide 3 Πu 207 340 133 0.609
FNO3 Fluorine nitrate 7 A' 303 462 159 0.656
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.451
C3O Tricarbon monoxide 5 Π 109 177 68 0.614
AsSe Arsenic monoselenide 1 Σ 280 402 122 0.697
SiC2 Silicon dicarbide 3 B2 196 157 -40 1.254
C3 carbon trimer 3 Πu 63 145 81 0.438
S3 Sulfur trimer 2 A1 281 571 290 0.492
TiO2 Titanium dioxide 1 A1 959 341 -618 2.810
SiH2D2 silane-d2 6 B1 2183 1561 -622 1.399
SiH2D2 silane-d2 8 B2 1601 2160 559 0.741
H3O+ hydronium cation 2 A1 954 756 -198 1.262
ZnH2 Zinc hydride 3 Πu 633 479 -154 1.321
ClOO chloroperoxy radical 2 A' 414 325 -88 1.272
ClOO chloroperoxy radical 3 A' 201 116 -85 1.729
B4H10 Tetraborane(10) 10 A1 827 645 -182 1.283
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.396
B4H10 Tetraborane(10) 12 A1 559 198 -361 2.818
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.641
B4H10 Tetraborane(10) 36 B2 236 346 110 0.683
B5H9 pentaborane9 13 B1 240 604 364 0.397
B5H9 pentaborane9 16 B2 1036 774 -262 1.339
B5H9 pentaborane9 18 B2 600 469 -131 1.281
B5H9 pentaborane9 22 E 1409 1039 -370 1.356
OPCl Phosphorus oxychloride 2 A' 308 479 171 0.643
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.701
H2OH2O water dimer 7 A' 143 209 66 0.685
H2OH2O water dimer 8 A' 103 153 50 0.674
H2OH2O water dimer 11 A" 108 171 63 0.631
H2POH Phosphinous acid 9 A" 375 251 -124 1.496
Mg2 Magnesium diatomic 1 Σg 48 84 36 0.573
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.386
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
NH2NN+ hydrazoic acid, protonated 6 A' 489 79 -410 6.155
H2CNCN cyanamide, methylene 3 A' 2208 2967 759 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2229 608 0.727
C2H3NO Nitrosoethylene 11 A' 490 327 -163 1.497
SNO Nitrogen oxide sulfide 1 A' 1527 495 -1032 3.084
ONNO NO dimer 1 A1 1868 394 -1474 4.743
ONNO NO dimer 5 B2 1789 705 -1084 2.537
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.808