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 G4
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 187 74 0.606
C4H10O Ethoxy ethane 12 A1 240 192 -48 1.249
C4H10O Ethoxy ethane 20 A2 137 106 -31 1.289
CH3CONH2 Acetamide 20 A 259 207 -52 1.251
CH3OH Methyl alcohol 12 torsion A" 200 321 121 0.623
CH3COCH3 Acetone 12 torsion A2 77 52 -25 1.489
C2H6O2S Dimethyl sulfone 20 B1 262 205 -57 1.278
CH3SCH3+ dimethyl sulfide cation 15 B1 172 125 -47 1.380
C2F6 hexafluoroethane 4 torsion A1u 68 56 -12 1.208
C3F8 perfluoropropane 13 A2 276 220 -56 1.257
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -7 -94 -12.219
CH3COOCH3 methyl acetate 27 torsion A" 110 47 -63 2.330
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 75 -16 1.208
CH3CH2CH2CH3 Butane 5 Ag 1442 422 -1020 3.417
CH3CH2CH2CH3 Butane 8 Ag 1151 841 -310 1.369
CH3CH2CH2CH3 Butane 36 Bu 271 3100 2829 0.087
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.417
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.120
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 628 -818 2.304
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 726 -718 1.988
CH2BrCH2Cl 1-bromo-2-chloroethane 5 A' 1284 1062 -222 1.209
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1483 757 0.489
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1488 858 0.424
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3104 2853 0.081
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3117 2915 0.065
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 109 -2901 27.503
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 766 -2244 3.931
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 971 -288 1.297
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3164 2401 0.241
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3192 3069 0.039
C3H6O 2-Propen-1-ol 24 A 188 117 -71 1.613
CH2ClCHO chloroacetaldehyde 15 torsion A 27 64 37 0.424
C3F6 hexafluoropropene 21 A" 60 35 -25 1.721
C5H8 Cyclopentene 18 torsion A' 254 134 -120 1.900
C6F6 hexafluorobenzene 7 B2g 719 561 -158 1.283
NH2CN cyanamide 5 torsion A' 408 599 191 0.681
C4H6O2 2,3-Butanedione 21 torsion Bg 240 110 -130 2.190
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1038 -353 1.340
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1272 382 0.700
C6H4 Benzyne 24 B2 472 365 -107 1.293
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 1 A' 3340 3747 407 0.891
C2H3NO3 Oxamic acid 2 A' 3229 3744 515 0.863
C2H3NO3 Oxamic acid 3 A' 2600 3602 1002 0.722
C2H3NO3 Oxamic acid 15 A' 328 269 -59 1.219
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.261
C3H6O Oxetane 18 B1 90 73 -16 1.222
HCNO fulminic acid 5 torsion Π 224 99 -125 2.257
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 692 -2387 4.450
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
C5H8 1,4-Pentadiene 33 torsion B 331 105 -226 3.162
P(CH3)3 trimethylphosphine 22 E 259 210 -49 1.236
C5H8 1,2-Butadiene, 3-methyl- 23 B1 187 268 81 0.699
C6H6 Benzvalene 10 A1 996 772 -224 1.290
H2CS- thioformaldehyde anion 4 B1 450 -159 -609 -2.828
C4H6O Cyclobutanone 12 A2 1163 944 -219 1.232
C4H6O Cyclobutanone 13 A2 909 616 -293 1.476
C4H6O Cyclobutanone 20 B1 63 -31 -94 -2.052
NaOH sodium hydroxide 3 torsion Π 300 104 -196 2.874
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.267
CFCl2 dichlorofluoromethyl radical 2 A' 747 586 -161 1.275
C2H Ethynyl radical 3 torsion Π 372 -184 -555 -2.022
C2H+ Ethynyl cation 3 Π 550 815 266 0.674
CH3OO methylperoxy radical 12 torsion A" 170 127 -43 1.340
CH3 Methyl radical 2 torsion A2" 606 473 -134 1.283
CH2OH Hydroxymethyl radical 9 torsion A 234 443 209 0.528
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 893 -243 1.273
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 156 -108 1.689
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 105 -253 3.408
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 688 209 0.697
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 347 104 0.699
HCCN cyanomethylene 5 Π 129 -232 -361 -0.555
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
CH2Cl chloromethyl radical 4 B1 402 49 -353 8.253
C2Cl2+ dichloroacetylene cation 5 Πu 233 192 -41 1.214
HClO4 perchloric acid 12 A" 191 151 -40 1.262
BF3+ boron trifluoride cation 5 B2 1791 779 -1012 2.298
CaBr2 Calcium dibromide 3 Πu 72 31 -41 2.287
BCl3+ Boron Trichloride cation 3 E' 1104 811 -293 1.361
N2O3 Dinitrogen trioxide 9 torsion A" 63 148 85 0.426
AsSe Arsenic monoselenide 1 Σ 280 402 122 0.697
SiC2 Silicon dicarbide 3 B2 196 116 -81 1.695
C3 carbon trimer 3 Πu 63 172 109 0.369
SiHF3 trifluorosilane 1 A1 2316 852 -1464 2.717
SiHF3 trifluorosilane 2 A1 858 2347 1489 0.366
SiHF3 trifluorosilane 6 E 306 837 531 0.366
HDO Water-d1 2 A' 2727 3804 1077 0.717
ClOO chloroperoxy radical 2 A' 414 341 -73 1.213
ClOO chloroperoxy radical 3 A' 201 120 -81 1.675
B4H10 Tetraborane(10) 10 A1 827 670 -157 1.234
B4H10 Tetraborane(10) 11 A1 785 558 -227 1.407
B4H10 Tetraborane(10) 12 A1 559 210 -349 2.661
B4H10 Tetraborane(10) 19 A2 662 416 -246 1.593
B4H10 Tetraborane(10) 36 B2 236 354 118 0.667
Cl3- trichloride anion 2 Σu 327 270 -57 1.211
B5H9 pentaborane9 13 B1 240 625 385 0.384
B5H9 pentaborane9 16 B2 1036 809 -227 1.280
B5H9 pentaborane9 18 B2 600 472 -128 1.272
B5H9 pentaborane9 22 E 1409 1085 -324 1.299
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.631
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.647
H2OH2O water dimer 7 A' 143 216 73 0.663
H2OH2O water dimer 8 A' 103 154 51 0.667
H2OH2O water dimer 11 A" 108 169 61 0.640
H2OH2O water dimer 12 A" 88 -32 -120 -2.725
H2POH Phosphinous acid 9 A" 375 268 -107 1.401
CHFCl Chlorofluoromethyl radical 6 A 540 403 -137 1.342
NH2NN+ hydrazoic acid, protonated 6 A' 489 331 -158 1.477
H2CNCN cyanamide, methylene 3 A' 2208 3075 867 0.718
H2CNCN cyanamide, methylene 4 A' 1621 2312 691 0.701
SNO Nitrogen oxide sulfide 3 A' 792 507 -286 1.564
ONNO NO dimer 2 A1 239 412 173 0.581
ONNO NO dimer 3 A1 135 319 184 0.422
ONNO NO dimer 4 torsion A2 117 247 130 0.473
ONNO NO dimer 6 B2 429 726 297 0.591