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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 PBEPBEultrafine/6-31+G**
Calculated values were scaled by 0.9886.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 312 112 0.642
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.298
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.673
C2Br4 tetrabromoethene 7 B2g 464 988 524 0.470
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.263
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 68 -23 1.337
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.514
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 3015 2744 0.090
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.721
C3F6 hexafluoropropene 21 A" 60 29 -31 2.070
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 984 -407 1.414
C3H6O Oxetane 12 A2 986 808 -178 1.220
C3H6O Oxetane 18 B1 90 -41 -131 -2.180
C3H6O Oxetane 23 B2 1228 999 -229 1.229
C3O2 Carbon suboxide 7 Πu 61 164 103 0.373
HCNO fulminic acid 5 torsion Π 224 -148 -372 -1.518
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2417 4.654
HCCBr bromoacetylene 5 Π 295 450 155 0.656
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.321
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 291 -159 1.548
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 242 -95 1.393
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.351
CFCl2 dichlorofluoromethyl radical 2 A' 747 578 -169 1.292
FCO+ Carbonyl fluoride cation 3 Π 650 532 -118 1.222
C2H Ethynyl radical 3 torsion Π 372 -524 -896 -0.709
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.561
HCCN cyanomethylene 5 Π 129 -268 -397 -0.482
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
CH2Cl chloromethyl radical 4 B1 402 231 -171 1.737
GeF4 Germanium tetrafluoride 4 T2 274 224 -50 1.222
SF4 Sulfur tetrafluoride 3 A1 532 432 -100 1.230
SF4 Sulfur tetrafluoride 4 A1 228 178 -50 1.279
SF4 Sulfur tetrafluoride 7 B1 353 283 -70 1.247
BeBr2 Beryllium bromide 3 Πu 207 306 99 0.677
ClF3 Chlorine trifluoride 3 A1 328 237 -91 1.384
ClF3 Chlorine trifluoride 6 B2 442 340 -102 1.299
NCl3 nitrogen trichloride 3 E 642 518 -124 1.239
OClO- Chlorine dioxide anion 2 A1 418 311 -107 1.346
BCl3+ Boron Trichloride cation 3 E' 1104 852 -251 1.295
N2O4 Dinitrogen tetroxide 9 B2u 265 184 -81 1.441
C3O Tricarbon monoxide 5 Π 109 188 79 0.579
Li2O dilithium oxide 3 Πu 112 84 -28 1.331
C3 carbon trimer 3 Πu 63 119 56 0.533
C4 Carbon tetramer 4 Πg 323 242 -81 1.334
ClOOCl Dichlorine dioxide 1 A 750 1136 386 0.660
ClOOCl Dichlorine dioxide 5 B 653 523 -130 1.249
S3 Sulfur trimer 2 A1 281 554 273 0.507
SeF4 Selenium tetrafluoride 7 B1 250 187 -63 1.335
SiH2D2 silane-d2 6 B1 2183 1573 -610 1.388
SiH2D2 silane-d2 8 B2 1601 2176 575 0.736
SiH2D2 silane-d2 9 B2 862 697 -165 1.237
HSSSH trisulfane 5 A' 240 192 -48 1.253
GeF Germanium monofluoride 1 Σ 809 644 -165 1.256
B4H10 Tetraborane(10) 7 A1 1145 942 -203 1.216
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.278
B4H10 Tetraborane(10) 11 A1 785 575 -210 1.365
B4H10 Tetraborane(10) 12 A1 559 215 -344 2.594
B4H10 Tetraborane(10) 19 A2 662 411 -251 1.610
B4H10 Tetraborane(10) 36 B2 236 355 119 0.664
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 765 -271 1.354
B5H9 pentaborane9 18 B2 600 472 -128 1.271
B5H9 pentaborane9 22 E 1409 1025 -384 1.375
OPCl Phosphorus oxychloride 2 A' 308 466 158 0.660
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.759
H2OH2O water dimer 7 A' 143 214 71 0.667
H2OH2O water dimer 8 A' 103 178 75 0.580
H2OH2O water dimer 11 A" 108 187 79 0.577
H2OH2O water dimer 12 A" 88 150 62 0.586
ClOF3 Chlorine trifluoride oxide 4 A' 482 380 -102 1.270
ClOF3 Chlorine trifluoride oxide 5 A' 319 239 -80 1.333
ClOF3 Chlorine trifluoride oxide 6 A' 224 168 -56 1.330
ClOF3 Chlorine trifluoride oxide 8 A" 499 407 -92 1.227
ClOF3 Chlorine trifluoride oxide 9 A" 412 310 -102 1.330
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.391
NH2NN+ hydrazoic acid, protonated 6 A' 489 132 -357 3.709
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2183 562 0.743
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.478
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.587
ONNO NO dimer 2 A1 239 375 136 0.638
ONNO NO dimer 3 A1 135 269 134 0.501
ONNO NO dimer 4 torsion A2 117 222 105 0.526
ONNO NO dimer 6 B2 429 656 227 0.655
AlNC Aluminum isocyanide 3 Π 100 145 45 0.692
ClONO chlorine nitrite 4 A' 406 308 -98 1.318
ClONO chlorine nitrite 5 A' 270 153 -117 1.770