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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 B2PLYP/6-311G*
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 359 159 0.558
C2H6O2S Dimethyl sulfone 20 B1 262 215 -47 1.218
C2Cl6 hexachloroethane 4 A1u 61 89 28 0.688
C2H2 Acetylene 4 Πg 612 508 -104 1.204
CH2I2 Diiodomethane 3 A1 704 483 -221 1.457
CH2I2 Diiodomethane 4 A1 285 118 -167 2.408
CH2I2 Diiodomethane 7 B1 896 740 -156 1.211
CH2I2 Diiodomethane 9 B2 738 573 -165 1.289
CHONH2 formamide 12 torsion A" 289 62 -226 4.638
CH3SCH3+ dimethyl sulfide cation 15 B1 172 129 -43 1.336
C10H8 naphthalene 27 B2g 770 607 -163 1.268
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 101 -21 1.207
CH3CH2CH2CH3 Butane 5 Ag 1442 430 -1012 3.356
CH3CH2CH2CH3 Butane 8 Ag 1151 854 -297 1.348
CH3CH2CH2CH3 Butane 36 Bu 271 3123 2852 0.087
C3H6O 2-Propen-1-ol 24 A 188 117 -71 1.609
CH2ClCHO chloroacetaldehyde 15 A" 59 167 108 0.353
CHSNH2 thioformamide 12 A" 393 305 -88 1.289
C3F6 hexafluoropropene 21 A" 60 32 -28 1.888
C4H2 Diacetylene 7 Πg 482 364 -118 1.324
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1047 -344 1.329
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1295 405 0.687
C3H6O Oxetane 18 B1 90 63 -27 1.429
HCNO fulminic acid 5 torsion Π 224 -210 -434 -1.066
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 687 -2392 4.483
P(CH3)3 trimethylphosphine 22 E 259 209 -50 1.239
C6H6 Benzvalene 10 A1 996 766 -230 1.299
H2CS- thioformaldehyde anion 4 B1 450 -149 -599 -3.027
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 266 -71 1.269
LiOH lithium hydroxide 3 Π 257 390 133 0.658
SiF2+ Silicon difluoride cation 2 A1 350 286 -64 1.223
CFCl2 dichlorofluoromethyl radical 2 A' 747 615 -132 1.215
CH3 Methyl radical 2 torsion A2" 606 459 -148 1.322
CH2OH Hydroxymethyl radical 8 torsion A 482 693 211 0.695
CH2OH Hydroxymethyl radical 9 torsion A 234 476 242 0.492
HCCN cyanomethylene 5 Π 129 -356 -485 -0.362
CHCl2 dichloromethyl radical 4 A' 190 312 122 0.608
CH2Cl chloromethyl radical 4 B1 402 -148 -550 -2.716
BF3+ boron trifluoride cation 5 B2 1791 1093 -697 1.638
CaBr2 Calcium dibromide 3 Πu 72 29 -43 2.464
ZnF Zinc monofluoride 1 Σ 616 512 -104 1.202
OClO- Chlorine dioxide anion 2 A1 418 329 -89 1.270
AsSe Arsenic monoselenide 1 Σ 280 546 266 0.513
SiC2 Silicon dicarbide 3 B2 196 135 -61 1.454
C3 carbon trimer 3 Πu 63 138 74 0.461
S3 Sulfur trimer 2 A1 281 548 267 0.513
SiH2D2 silane-d2 6 B1 2183 1641 -542 1.330
SiH2D2 silane-d2 8 B2 1601 2270 669 0.705
H3O+ hydronium cation 2 A1 954 737 -218 1.296
GeF Germanium monofluoride 1 Σ 809 672 -137 1.205
B4H10 Tetraborane(10) 10 A1 827 688 -139 1.202
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.373
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.513
B4H10 Tetraborane(10) 19 A2 662 418 -244 1.584
B4H10 Tetraborane(10) 36 B2 236 362 126 0.652
B5H9 pentaborane9 13 B1 240 624 384 0.385
B5H9 pentaborane9 16 B2 1036 812 -224 1.276
B5H9 pentaborane9 18 B2 600 484 -116 1.240
B5H9 pentaborane9 22 E 1409 1103 -306 1.277
OBrO Bromine dioxide radical 3 B2 849 28770 27921 0.029
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.655
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.664
H2OH2O water dimer 7 A' 143 225 82 0.636
H2OH2O water dimer 11 A" 108 183 75 0.591
H2OH2O water dimer 12 A" 88 35 -53 2.549
ClOF3 Chlorine trifluoride oxide 5 A' 319 264 -55 1.209
ClOF3 Chlorine trifluoride oxide 6 A' 224 186 -38 1.207
ClOF3 Chlorine trifluoride oxide 9 A" 412 343 -69 1.202
CHFCl Chlorofluoromethyl radical 6 A 540 410 -130 1.317
H2CNCN cyanamide, methylene 3 A' 2208 3104 896 0.711
H2CNCN cyanamide, methylene 4 A' 1621 2250 629 0.720
C2H3NO Nitrosoethylene 11 A' 490 352 -138 1.392
SNO Nitrogen oxide sulfide 3 A' 792 544 -248 1.457
ONNO NO dimer 2 A1 239 362 122 0.662
ONNO NO dimer 3 A1 135 309 174 0.436
ONNO NO dimer 4 torsion A2 117 256 139 0.458
ONNO NO dimer 6 B2 429 675 245 0.636
ClONO chlorine nitrite 5 A' 270 225 -45 1.201