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 M06-2X/6-311G*
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 323 123 0.619
CHCl3 Chloroform 5 E 774 1286 512 0.602
CH3CHO+ acetaldehyde cation 15 A" 145 113 -32 1.284
CH2I2 Diiodomethane 3 A1 704 502 -202 1.403
CH2I2 Diiodomethane 4 A1 285 122 -163 2.334
CH2I2 Diiodomethane 7 B1 896 745 -151 1.202
CH2I2 Diiodomethane 9 B2 738 602 -136 1.225
CHONH2 formamide 12 torsion A" 289 202 -87 1.433
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -240 -430 -0.793
CH3CH2CH2CH3 Butane 5 Ag 1442 433 -1009 3.327
CH3CH2CH2CH3 Butane 8 Ag 1151 861 -290 1.337
CH3CH2CH2CH3 Butane 30 Bu 1461 3068 1607 0.476
CH3CH2CH2CH3 Butane 36 Bu 271 3145 2874 0.086
C3H6O 2-Propen-1-ol 24 A 188 131 -57 1.439
CH2ClCHO chloroacetaldehyde 15 torsion A 27 67 40 0.401
CH2ClCHO chloroacetaldehyde 15 A" 59 157 98 0.376
C3F6 hexafluoropropene 21 A" 60 14 -46 4.206
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1061 -330 1.311
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1288 398 0.691
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 106 -23 1.218
C3O2 Carbon suboxide 7 Πu 61 50 -11 1.229
HCNO fulminic acid 5 torsion Π 224 368 144 0.609
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 712 -2367 4.326
P(CH3)3 trimethylphosphine 22 E 259 184 -75 1.404
C6H6 Benzvalene 10 A1 996 776 -220 1.283
C5H8O Methyl cyclopropyl ketone 35 A" 125 83 -42 1.503
H2CS- thioformaldehyde anion 4 B1 450 81 -369 5.569
CH3Li methyl lithium 5 E 1387 3050 1663 0.455
CH3Li methyl lithium 6 E 409 1490 1081 0.274
LiOH lithium hydroxide 3 Π 257 414 158 0.620
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.248
CFCl2 dichlorofluoromethyl radical 2 A' 747 619 -128 1.207
C2H5 Ethyl radical 9 A' 528 422 -106 1.251
CH3 Methyl radical 2 torsion A2" 606 361 -245 1.678
CH2 Methylene 1 A1 2806 3212 406 0.873
CH2OH Hydroxymethyl radical 8 torsion A 482 700 218 0.689
CH2OH Hydroxymethyl radical 9 torsion A 234 438 204 0.534
HCCN cyanomethylene 5 Π 129 -396 -525 -0.326
CHCl2 dichloromethyl radical 4 A' 190 303 113 0.626
CH2Cl chloromethyl radical 4 B1 402 -253 -655 -1.591
HClO4 perchloric acid 12 A" 191 147 -44 1.303
BF3+ boron trifluoride cation 5 B2 1791 593 -1197 3.018
FOOF Perfluoroperoxide 3 A 360 523 163 0.688
FOOF Perfluoroperoxide 5 B 614 911 297 0.674
CaBr2 Calcium dibromide 3 Πu 72 28 -44 2.543
ZnF Zinc monofluoride 1 Σ 616 512 -104 1.203
BCl3+ Boron Trichloride cation 3 E' 1104 717 -387 1.540
SiC2 Silicon dicarbide 3 B2 196 -48 -244 -4.095
C3 carbon trimer 3 Πu 63 92 28 0.690
S3 Sulfur trimer 2 A1 281 615 334 0.457
NI3 Nitrogen triiodide 3 E 354 597 243 0.592
H2S2 Disulfane 4 torsion A 417 209 -208 1.997
SiH3Cl chlorosilane 5 E 954 2333 1379 0.409
SiH2D2 silane-d2 6 B1 2183 1633 -550 1.337
SiH2D2 silane-d2 8 B2 1601 2260 659 0.709
HSSSH trisulfane 5 A' 240 193 -47 1.240
H3O+ hydronium cation 2 A1 954 697 -258 1.370
GeF Germanium monofluoride 1 Σ 809 665 -144 1.216
B4H10 Tetraborane(10) 11 A1 785 591 -194 1.327
B4H10 Tetraborane(10) 12 A1 559 234 -325 2.390
B4H10 Tetraborane(10) 19 A2 662 408 -254 1.624
B4H10 Tetraborane(10) 36 B2 236 370 134 0.638
Cl3- trichloride anion 2 Σu 327 264 -63 1.239
B5H9 pentaborane9 13 B1 240 622 382 0.386
B5H9 pentaborane9 16 B2 1036 815 -221 1.271
B5H9 pentaborane9 18 B2 600 497 -103 1.208
B5H9 pentaborane9 22 E 1409 1095 -314 1.287
OPCl Phosphorus oxychloride 2 A' 308 490 182 0.629
OPCl Phosphorus oxychloride 3 A' 492 311 -181 1.584
H2OH2O water dimer 6 A' 311 465 154 0.668
H2OH2O water dimer 7 A' 143 250 107 0.573
H2OH2O water dimer 11 A" 108 241 133 0.449
H2POH Phosphinous acid 9 A" 375 283 -93 1.327
Mg2 Magnesium diatomic 1 Σg 48 74 26 0.646
CHFCl Chlorofluoromethyl radical 6 A 540 413 -127 1.307
NH2NN+ hydrazoic acid, protonated 6 A' 489 385 -104 1.271
H2CNCN cyanamide, methylene 3 A' 2208 3114 906 0.709
H2CNCN cyanamide, methylene 4 A' 1621 2393 772 0.677
C2H3NO Nitrosoethylene 11 A' 490 358 -132 1.368
SNO Nitrogen oxide sulfide 3 A' 792 517 -275 1.532
ONNO NO dimer 2 A1 239 433 193 0.553
ONNO NO dimer 3 A1 135 363 229 0.370
ONNO NO dimer 4 torsion A2 117 246 129 0.475
ONNO NO dimer 6 B2 429 801 371 0.536
ClONO chlorine nitrite 4 A' 406 589 183 0.689
ONONO Nitrosyl nitrite 9 B2 380 557 177 0.682