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 0.9567.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.644
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.298
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.365
CH3CONH2 Acetamide 20 A 259 122 -136 2.116
CH3COOH Acetic acid 18 torsion A" 93 74 -19 1.260
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.603
CH3COCH3 Acetone 12 torsion A2 77 12 -65 6.275
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.256
C2H4+ Ethylene cation 4 torsion Au 84 -421 -505 -0.200
CHONH2 formamide 12 torsion A" 289 144 -144 2.000
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.475
CH3COCl Acetyl Chloride 15 torsion A" 166 130 -36 1.279
C2F6 hexafluoroethane 4 torsion A1u 68 48 -20 1.408
C3F8 perfluoropropane 13 A2 276 208 -68 1.328
CH3COOCH3 methyl acetate 27 torsion A" 110 45 -65 2.436
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.552
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 185 -2775 16.000
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 239 -2721 12.403
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 621 -825 2.330
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 718 -726 2.012
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1442 716 0.503
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1447 817 0.435
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2992 2741 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3006 2804 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 108 -2902 27.770
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 738 -2272 4.079
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 940 -319 1.339
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3052 2289 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3079 2956 0.040
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.678
CH2ClCHO chloroacetaldehyde 15 A" 59 164 105 0.359
C3F6 hexafluoropropene 21 A" 60 21 -39 2.910
C5H8 Cyclopentene 18 torsion A' 254 137 -117 1.849
CF3CHF2 pentafluoroethane 18 torsion A" 75 59 -16 1.265
C4H6O2 2,3-Butanedione 21 torsion Bg 240 105 -135 2.284
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.283
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.443
C3H6O Oxetane 18 B1 90 52 -38 1.731
C3O2 Carbon suboxide 7 Πu 61 117 56 0.520
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2410 4.606
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.301
CH3ONO Methyl nitrite 15 torsion A" 186 122 -64 1.525
C6H6 Benzvalene 10 A1 996 743 -253 1.340
C2F2 difluoroacetylene 4 Πg 270 208 -62 1.298
H2CS- thioformaldehyde anion 4 B1 450 -103 -553 -4.361
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.331
CFCl2 dichlorofluoromethyl radical 2 A' 747 584 -163 1.279
CH3 Methyl radical 2 torsion A2" 606 438 -169 1.386
CH2OH Hydroxymethyl radical 9 torsion A 234 427 193 0.548
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.790
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.619
HCCN cyanomethylene 5 Π 129 -295 -423 -0.438
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.643
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
CH2Cl chloromethyl radical 4 B1 402 94 -308 4.296
BF3+ boron trifluoride cation 5 B2 1791 744 -1047 2.408
NF3 Nitrogen trifluoride 1 A1 1032 629 -403 1.640
NF3 Nitrogen trifluoride 2 A1 647 1036 389 0.625
NF3 Nitrogen trifluoride 3 E 907 471 -436 1.926
NF3 Nitrogen trifluoride 4 E 492 913 421 0.539
BeBr2 Beryllium bromide 3 Πu 207 339 132 0.610
N2O3 Dinitrogen trioxide 9 torsion A" 63 139 76 0.452
C3O Tricarbon monoxide 5 Π 109 177 68 0.615
AsSe Arsenic monoselenide 1 Σ 280 401 121 0.698
SiC2 Silicon dicarbide 3 B2 196 156 -40 1.256
C3 carbon trimer 3 Πu 63 145 81 0.438
S3 Sulfur trimer 2 A1 281 570 289 0.493
TiO2 Titanium dioxide 1 A1 959 341 -618 2.815
SiH2D2 silane-d2 6 B1 2183 1568 -615 1.393
SiH2D2 silane-d2 8 B2 1601 2169 568 0.738
ZnH2 Zinc hydride 3 Πu 633 492 -141 1.286
ClOO chloroperoxy radical 2 A' 414 325 -89 1.274
ClOO chloroperoxy radical 3 A' 201 116 -85 1.732
B4H10 Tetraborane(10) 10 A1 827 652 -175 1.269
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.398
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.816
B4H10 Tetraborane(10) 19 A2 662 397 -265 1.669
B4H10 Tetraborane(10) 36 B2 236 342 106 0.690
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 470 -130 1.276
B5H9 pentaborane9 22 E 1409 1051 -358 1.341
OPCl Phosphorus oxychloride 2 A' 308 478 170 0.645
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.704
H2OH2O water dimer 7 A' 143 218 75 0.656
H2OH2O water dimer 8 A' 103 149 46 0.693
H2OH2O water dimer 11 A" 108 171 63 0.633
H2POH Phosphinous acid 9 A" 375 250 -125 1.501
Mg2 Magnesium diatomic 1 Σg 48 83 36 0.574
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.390
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.529
NH2NN+ hydrazoic acid, protonated 6 A' 489 263 -226 1.859
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2226 605 0.728
C2H3NO Nitrosoethylene 11 A' 490 328 -162 1.494
SNO Nitrogen oxide sulfide 1 A' 1527 494 -1033 3.090
ONNO NO dimer 1 A1 1868 393 -1475 4.751
ONNO NO dimer 5 B2 1789 704 -1085 2.542
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.815