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 TPSSh/TZVP
Calculated values were scaled by 0.9637.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 311 111 0.643
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.325
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.252
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 72 -19 1.264
CH3CH2CH2CH3 Butane 5 Ag 1442 399 -1043 3.612
CH3CH2CH2CH3 Butane 8 Ag 1151 807 -344 1.427
CH3CH2CH2CH3 Butane 36 Bu 271 2978 2707 0.091
C3F6 hexafluoropropene 21 A" 60 34 -26 1.785
C3H6O 2-Propen-1-ol 24 A 188 113 -76 1.672
CH3SCH3+ dimethyl sulfide cation 15 B1 172 109 -63 1.579
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 981 -410 1.418
C3H6O Oxetane 18 B1 90 52 -37 1.714
C3H6O Oxetane 23 B2 1228 985 -243 1.247
HCNO fulminic acid 5 torsion Π 224 79 -146 2.853
C6H4F2 1,4-difluorobenzene 16 B2g 692 538 -154 1.287
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2414 4.634
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.334
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 106 -344 4.250
CaO Calcium monoxide 1 Σ 723 549 -173 1.315
SiF2+ Silicon difluoride cation 2 A1 350 258 -92 1.355
CFCl2 dichlorofluoromethyl radical 2 A' 747 577 -170 1.294
C2H Ethynyl radical 3 torsion Π 372 264 -108 1.410
CH2OH Hydroxymethyl radical 9 torsion A 234 422 188 0.554
HCCN cyanomethylene 5 Π 129 -301 -430 -0.428
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
CH2Cl chloromethyl radical 4 B1 402 24 -378 16.898
BF3+ boron trifluoride cation 5 B2 1791 1038 -753 1.725
CaBr2 Calcium dibromide 3 Πu 72 48 -24 1.507
OClO- Chlorine dioxide anion 2 A1 418 315 -103 1.328
BCl3+ Boron Trichloride cation 3 E' 1104 799 -304 1.381
N2O4 Dinitrogen tetroxide 9 B2u 265 198 -67 1.336
Li2O dilithium oxide 3 Πu 112 75 -36 1.482
SiC2 Silicon dicarbide 3 B2 196 98 -98 1.999
S3 Sulfur trimer 2 A1 281 562 281 0.500
SiH2D2 silane-d2 6 B1 2183 1569 -614 1.392
SiH2D2 silane-d2 8 B2 1601 2171 569 0.738
HSSSH trisulfane 5 A' 240 192 -48 1.251
GeF Germanium monofluoride 1 Σ 809 618 -191 1.309
B4H10 Tetraborane(10) 10 A1 827 649 -178 1.274
B4H10 Tetraborane(10) 11 A1 785 546 -239 1.438
B4H10 Tetraborane(10) 12 A1 559 193 -366 2.899
B4H10 Tetraborane(10) 19 A2 662 385 -277 1.719
B5H9 pentaborane9 13 B1 240 592 352 0.406
B5H9 pentaborane9 16 B2 1036 782 -254 1.325
B5H9 pentaborane9 18 B2 600 461 -139 1.301
B5H9 pentaborane9 22 E 1409 1047 -362 1.345
CaS Calcium sulfide 1 Σ 459 354 -105 1.296
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.662
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.720
H2OH2O water dimer 8 A' 103 153 50 0.673
H2OH2O water dimer 12 A" 88 130 42 0.676
H2POH Phosphinous acid 9 A" 375 242 -133 1.551
ClOF3 Chlorine trifluoride oxide 5 A' 319 255 -64 1.253
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.401
NH2NN+ hydrazoic acid, protonated 6 A' 489 299 -190 1.637
H2CNCN cyanamide, methylene 3 A' 2208 2955 747 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2197 576 0.738
C2H3NO Nitrosoethylene 11 A' 490 326 -164 1.501
SNO Nitrogen oxide sulfide 3 A' 792 494 -298 1.602
ONNO NO dimer 2 A1 239 394 154 0.608
ONNO NO dimer 3 A1 135 272 137 0.495
ONNO NO dimer 4 torsion A2 117 228 111 0.513
ONNO NO dimer 6 B2 429 674 245 0.637
ClONO chlorine nitrite 4 A' 406 304 -102 1.336
ClONO chlorine nitrite 5 A' 270 184 -86 1.468