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/6-31+G**
Calculated values were scaled by 0.9522.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SCH3+ dimethyl sulfide cation 15 B1 172 133 -39 1.289
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -267 -457 -0.713
C2Br4 tetrabromoethene 7 B2g 464 990 526 0.469
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.508
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 2996 2725 0.090
C3H6O 2-Propen-1-ol 24 A 188 117 -71 1.601
CH2ClCHO chloroacetaldehyde 15 torsion A 27 54 27 0.501
CH2ClCHO chloroacetaldehyde 15 A" 59 151 92 0.390
C3F6 hexafluoropropene 21 A" 60 -9 -69 -6.780
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.381
CH2FCH2CH3 1-Fluoropropane 27 torsion A" 129 97 -32 1.337
C3H6O Oxetane 18 B1 90 41 -49 2.206
C3O2 Carbon suboxide 7 Πu 61 156 95 0.392
HCNO fulminic acid 5 torsion Π 224 403 179 0.556
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 690 -2389 4.462
HCCBr bromoacetylene 5 Π 295 460 165 0.642
P(CH3)3 trimethylphosphine 22 E 259 180 -79 1.435
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 278 -172 1.617
SiF2+ Silicon difluoride cation 2 A1 350 278 -72 1.261
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.698
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
CFCl2 dichlorofluoromethyl radical 2 A' 747 592 -155 1.261
C2H5 Ethyl radical 9 A' 528 418 -110 1.264
CH3 Methyl radical 2 torsion A2" 606 406 -200 1.493
CH2OH Hydroxymethyl radical 9 torsion A 234 394 160 0.594
HCCN cyanomethylene 5 Π 129 -346 -475 -0.373
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.656
CH2Cl chloromethyl radical 4 B1 402 -124 -526 -3.253
HClO4 perchloric acid 12 A" 191 151 -40 1.265
BF3+ boron trifluoride cation 5 B2 1791 599 -1192 2.990
BeBr2 Beryllium bromide 3 Πu 207 296 89 0.699
BCl3+ Boron Trichloride cation 3 E' 1104 689 -414 1.601
C3O Tricarbon monoxide 5 Π 109 194 85 0.561
AsSe Arsenic monoselenide 1 Σ 280 401 121 0.698
SiC2 Silicon dicarbide 3 B2 196 -148 -345 -1.324
C3 carbon trimer 3 Πu 63 156 92 0.408
S3 Sulfur trimer 2 A1 281 593 312 0.474
H2S2 Disulfane 4 torsion A 417 260 -158 1.607
SiH2D2 silane-d2 6 B1 2183 1558 -625 1.401
SiH2D2 silane-d2 8 B2 1601 2156 555 0.743
HSSSH trisulfane 5 A' 240 188 -52 1.274
H3O+ hydronium cation 2 A1 954 710 -244 1.344
B4H10 Tetraborane(10) 11 A1 785 563 -222 1.395
B4H10 Tetraborane(10) 12 A1 559 223 -336 2.510
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.662
B4H10 Tetraborane(10) 36 B2 236 357 121 0.661
BH3PH3 borane phosphine 12 E 447 352 -95 1.270
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 777 -259 1.334
B5H9 pentaborane9 18 B2 600 473 -127 1.267
B5H9 pentaborane9 22 E 1409 1044 -365 1.350
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.639
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.669
H2OH2O water dimer 7 A' 143 223 80 0.642
H2OH2O water dimer 8 A' 103 178 75 0.580
H2OH2O water dimer 11 A" 108 217 109 0.498
H2OH2O water dimer 12 A" 88 213 125 0.414
F3- trifluoride anion 2 Σu 550 252 -298 2.186
H2POH Phosphinous acid 9 A" 375 262 -113 1.432
Mg2 Magnesium diatomic 1 Σg 48 72 24 0.669
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.382
NH2NN+ hydrazoic acid, protonated 6 A' 489 283 -206 1.726
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2276 655 0.712
C2H3NO Nitrosoethylene 11 A' 490 341 -149 1.439
SNO Nitrogen oxide sulfide 3 A' 792 488 -305 1.625
ONNO NO dimer 2 A1 239 429 190 0.558
ONNO NO dimer 3 A1 135 343 208 0.393
ONNO NO dimer 4 torsion A2 117 203 86 0.575
ONNO NO dimer 6 B2 429 764 335 0.562
AlNC Aluminum isocyanide 3 Π 100 162 62 0.617
ClONO chlorine nitrite 4 A' 406 596 190 0.682