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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/aug-cc-pVDZ
Calculated values were scaled by 0.9939.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 302 102 0.661
C2H6O2S Dimethyl sulfone 13 A2 326 261 -65 1.247
C2H6O2S Dimethyl sulfone 19 B1 396 315 -81 1.256
C2H6O2S Dimethyl sulfone 20 B1 262 172 -90 1.521
C2H2 Acetylene 4 Πg 612 495 -117 1.237
C2H2+ acetylene cation 5 Πu 837 679 -158 1.233
CH3SCH3+ dimethyl sulfide cation 15 B1 172 108 -64 1.587
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.220
C2Br4 tetrabromoethene 4 Au 66 54 -12 1.231
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.252
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.239
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.495
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 3028 2757 0.090
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.757
C3F6 hexafluoropropene 21 A" 60 35 -25 1.711
CH3CHFCH3 2-Fluoropropane 27 A" 243 197 -46 1.233
CH(CN)3 tricyanomethane 12 E 149 123 -26 1.215
C4H2 Diacetylene 7 Πg 482 -72 -554 -6.733
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 983 -408 1.416
F2CCCF2 tetrafluoroallene 11 E 90 72 -18 1.257
C3H6O Oxetane 12 A2 986 803 -183 1.228
C3H6O Oxetane 18 B1 90 -29 -119 -3.047
C3H6O Oxetane 23 B2 1228 994 -234 1.235
C3O2 Carbon suboxide 7 Πu 61 15 -46 4.131
HCNO fulminic acid 5 torsion Π 224 -274 -499 -0.817
CH3OC2H5 Ethane, methoxy- 29 A" 248 199 -49 1.247
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 652 -2427 4.721
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.321
C6H6 Benzvalene 10 A1 996 735 -261 1.355
H2CS- thioformaldehyde anion 4 B1 450 304 -146 1.481
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 241 -96 1.398
SiF2+ Silicon difluoride cation 2 A1 350 251 -99 1.395
CFCl2 dichlorofluoromethyl radical 2 A' 747 584 -163 1.278
C2H Ethynyl radical 3 torsion Π 372 -547 -918 -0.679
SF6 Sulfur Hexafluoride 5 T2g 525 432 -93 1.214
CH2OH Hydroxymethyl radical 9 torsion A 234 394 160 0.594
HCCN cyanomethylene 5 Π 129 -330 -459 -0.391
CH3SO2NH2 methanesulfonamide 12 A' 533 439 -94 1.214
CH3SO2NH2 methanesulfonamide 14 A' 318 263 -55 1.209
CH3SO2NH2 methanesulfonamide 21 A" 429 344 -85 1.247
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
CH2Cl chloromethyl radical 4 B1 402 232 -170 1.733
BF3+ boron trifluoride cation 5 B2 1791 1088 -703 1.646
PF5 Phosphorus pentafluoride 8 E" 520 428 -92 1.214
F2SO Thionyl Fluoride 3 A' 530 431 -99 1.230
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.324
F2SO Thionyl Fluoride 6 A" 393 324 -68 1.211
SF4 Sulfur tetrafluoride 3 A1 532 423 -109 1.257
SF4 Sulfur tetrafluoride 4 A1 228 179 -49 1.275
SF4 Sulfur tetrafluoride 7 B1 353 281 -72 1.255
ClF3 Chlorine trifluoride 3 A1 328 237 -91 1.381
ClF3 Chlorine trifluoride 6 B2 442 340 -102 1.302
OClO- Chlorine dioxide anion 2 A1 418 312 -106 1.338
BCl3+ Boron Trichloride cation 3 E' 1104 857 -246 1.287
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.445
SF5 Sulfur pentafluoride 3 A1 554 416 -138 1.331
SF5 Sulfur pentafluoride 8 E 525 412 -112 1.273
SF5 Sulfur pentafluoride 9 E 387 286 -101 1.354
SiC2 Silicon dicarbide 3 B2 196 149 -48 1.321
C3 carbon trimer 3 Πu 63 -152 -215 -0.418
C4 Carbon tetramer 4 Πg 323 -184 -507 -1.756
C4 Carbon tetramer 5 Πu 160 113 -47 1.414
ClOOCl Dichlorine dioxide 1 A 750 1141 391 0.657
ClOOCl Dichlorine dioxide 5 B 653 536 -117 1.219
S3 Sulfur trimer 2 A1 281 564 283 0.498
SeF4 Selenium tetrafluoride 7 B1 250 201 -49 1.244
SeF4 Selenium tetrafluoride 9 B2 409 337 -72 1.212
SF5Cl sulfur chloropentafluoride 5 B1 504 415 -89 1.214
SF5Cl sulfur chloropentafluoride 9 E 592 485 -108 1.222
HSSSH trisulfane 5 A' 240 190 -50 1.261
PF2 Phosphorus difluoride 2 A1 366 300 -66 1.219
SiF3 Silicon trifluoride radical 4 E 290 238 -52 1.219
GeF Germanium monofluoride 1 Σ 809 612 -197 1.322
B4H10 Tetraborane(10) 7 A1 1145 931 -214 1.230
B4H10 Tetraborane(10) 10 A1 827 639 -188 1.295
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.371
B4H10 Tetraborane(10) 12 A1 559 218 -341 2.561
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.644
B4H10 Tetraborane(10) 33 B2 1064 880 -184 1.210
B4H10 Tetraborane(10) 36 B2 236 344 108 0.686
BH3PH3 borane phosphine 12 E 447 355 -92 1.260
B2H6 Diborane 14 B2u 369 295 -73 1.248
AlCN Aluminum monocyanide 3 Π 132 96 -36 1.375
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 761 -275 1.361
B5H9 pentaborane9 18 B2 600 467 -133 1.286
B5H9 pentaborane9 22 E 1409 1002 -407 1.406
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.659
OPCl Phosphorus oxychloride 3 A' 492 275 -217 1.791
H2OH2O water dimer 8 A' 103 163 60 0.631
H2OH2O water dimer 11 A" 108 166 58 0.651
H2OH2O water dimer 12 A" 88 129 41 0.682
H2POH Phosphinous acid 9 A" 375 224 -151 1.674
Mg2 Magnesium diatomic 1 Σg 48 104 56 0.461
ClOF3 Chlorine trifluoride oxide 4 A' 482 380 -102 1.270
ClOF3 Chlorine trifluoride oxide 5 A' 319 243 -76 1.310
ClOF3 Chlorine trifluoride oxide 6 A' 224 171 -53 1.310
ClOF3 Chlorine trifluoride oxide 8 A" 499 410 -89 1.216
ClOF3 Chlorine trifluoride oxide 9 A" 412 305 -107 1.351
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.394
NH2NN+ hydrazoic acid, protonated 6 A' 489 297 -192 1.648
H2CNCN cyanamide, methylene 3 A' 2208 2981 773 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2186 565 0.741
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.480
SNO Nitrogen oxide sulfide 3 A' 792 497 -295 1.594
ONNO NO dimer 2 A1 239 381 142 0.628
ONNO NO dimer 3 A1 135 273 139 0.492
ONNO NO dimer 4 torsion A2 117 226 109 0.517
ONNO NO dimer 6 B2 429 666 236 0.645
AlNC Aluminum isocyanide 3 Π 100 45 -55 2.227
ClONO chlorine nitrite 4 A' 406 316 -90 1.284
ClONO chlorine nitrite 5 A' 270 157 -113 1.720
ZnCN Zinc monocyanide 3 Π 212 156 -56 1.362