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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
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.263
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
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.561
C2H Ethynyl radical 3 torsion Π 372 -524 -896 -0.709
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 242 -95 1.393
H2CS- thioformaldehyde anion 4 B1 450 291 -159 1.548
C6H6 Benzvalene 10 A1 996 738 -258 1.350
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.321
HCCBr bromoacetylene 5 Π 295 450 155 0.656
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2417 4.654
HCNO fulminic acid 5 torsion Π 224 -148 -372 -1.518
C3O2 Carbon suboxide 7 Πu 61 164 103 0.373
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
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 984 -407 1.414
C3F6 hexafluoropropene 21 A" 60 29 -31 2.070
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.721
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
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 68 -23 1.337
C2Br4 tetrabromoethene 7 B2g 464 988 524 0.470
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.673
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.298
CH3OH Methyl alcohol 12 torsion A" 200 312 112 0.642
HCCN cyanomethylene 5 Π 129 -268 -397 -0.482
CH2Cl chloromethyl radical 4 B1 402 231 -171 1.737
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
N2O4 Dinitrogen tetroxide 9 B2u 265 184 -81 1.441
C3 carbon trimer 3 Πu 63 119 56 0.533
ClOOCl Dichlorine dioxide 1 A 750 1136 386 0.660
ClOOCl Dichlorine dioxide 5 B 653 523 -130 1.249
GeF Germanium monofluoride 1 Σ 809 644 -165 1.256
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
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.587
ClONO chlorine nitrite 4 A' 406 308 -98 1.318
ClONO chlorine nitrite 5 A' 270 153 -117 1.770
AlNC Aluminum isocyanide 3 Π 100 145 45 0.692
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
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.478
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2183 562 0.743
NH2NN+ hydrazoic acid, protonated 6 A' 489 132 -357 3.709
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
OPCl Phosphorus oxychloride 2 A' 308 466 158 0.660
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.759
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
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
HSSSH trisulfane 5 A' 240 192 -48 1.253
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
SeF4 Selenium tetrafluoride 7 B1 250 187 -63 1.335
S3 Sulfur trimer 2 A1 281 554 273 0.507
C4 Carbon tetramer 4 Πg 323 242 -81 1.334
Li2O dilithium oxide 3 Πu 112 84 -28 1.331
C3O Tricarbon monoxide 5 Π 109 188 79 0.579
BCl3+ Boron Trichloride cation 3 E' 1104 852 -251 1.295
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
GeF4 Germanium tetrafluoride 4 T2 274 224 -50 1.222