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 MP4/cc-pVTZ
Calculated values were scaled by 0.9692.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 300 100 0.667
C2H4+ Ethylene cation 4 torsion Au 84 -188 -272 -0.448
HCN+ hydrogen cyanide cation 1 Σ 3050 3493 443 0.873
HCN+ hydrogen cyanide cation 2 Σ 1800 2702 902 0.666
CHONH2 formamide 12 torsion A" 289 -120 -408 -2.411
CH3SCH3+ dimethyl sulfide cation 15 B1 172 60 -112 2.857
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.522
CH3CH2CH2CH3 Butane 8 Ag 1151 823 -328 1.398
CH3CH2CH2CH3 Butane 36 Bu 271 3016 2745 0.090
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.703
CHSNH2 thioformamide 12 A" 393 245 -148 1.602
C5H8 Bicyclo[1.1.1]pentane 3 A1' 1509 2958 1449 0.510
C5H8 Bicyclo[1.1.1]pentane 9 A2" 1220 3014 1795 0.405
C5H8 Bicyclo[1.1.1]pentane 9 A2" 832 1209 377 0.688
C5H8 Bicyclo[1.1.1]pentane 12 E' 1456 2954 1498 0.493
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1014 -377 1.371
C3H6O Oxetane 18 B1 90 -43 -133 -2.079
HCNO fulminic acid 5 torsion Π 224 -388 -612 -0.577
CBr4 Carbon tetrabromide 3 T2 672 262 -410 2.567
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 666 -2413 4.624
P(CH3)3 trimethylphosphine 9 A2 1421 3028 1607 0.469
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.317
CO+ carbon monoxide cation 1 Σ 2184 2651 467 0.824
H2CS- thioformaldehyde anion 4 B1 450 187 -263 2.410
BeO beryllium oxide 1 Σ 1435 963 -471 1.489
CaO Calcium monoxide 1 Σ 723 1673 950 0.432
MgO magnesium oxide 1 Σ 775 1113 338 0.697
NaOH sodium hydroxide 3 torsion Π 300 206 -94 1.456
SiF2+ Silicon difluoride cation 2 A1 350 282 -68 1.242
CFCl2 dichlorofluoromethyl radical 2 A' 747 600 -147 1.244
FCO+ Carbonyl fluoride cation 3 Π 650 525 -125 1.239
CH2NH+ Methanimine cation 4 A' 1370 1800 430 0.761
CN Cyano radical 1 Σ 2042 2635 593 0.775
C2H Ethynyl radical 2 Σ 1841 2347 506 0.784
C2H Ethynyl radical 3 torsion Π 372 716 344 0.519
CH3 Methyl radical 2 torsion A2" 606 479 -128 1.267
CH2OH Hydroxymethyl radical 9 torsion A 234 422 188 0.554
HCCN cyanomethylene 5 Π 129 -388 -517 -0.332
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.645
CH2CHO Vinyloxy radical 10 A" 703 1020 317 0.689
CH3CSCH3 Thioacetone 17 B1 153 68 -85 2.238
CH2Cl chloromethyl radical 4 B1 402 66 -336 6.096
HNC+ hydrogen isocyanide cation 2 Σ 2195 2604 409 0.843
BF3+ boron trifluoride cation 5 B2 1791 2577 786 0.695
O2+ diatomic oxygen cation 1 Σg 1873 1505 -368 1.245
HN3+ Hydrazoic acid cation 2 A' 1850 2923 1073 0.633
CaBr2 Calcium dibromide 3 Πu 72 36 -36 2.023
O3 Ozone 3 B2 1042 1543 501 0.675
NO Nitric oxide 1 Σ 1876 3328 1452 0.564
NO2 Nitrogen dioxide 3 B2 1618 2102 484 0.770
NO2+ Nitrogen dioxide cation 1 Σg 1397 1044 -353 1.339
N2O3 Dinitrogen trioxide 9 torsion A" 63 152 89 0.413
SF5 Sulfur pentafluoride 7 E 818 533 -285 1.534
NaO2 Sodium superoxide 1 A1 1094 1733 639 0.631
NaO2 Sodium superoxide 3 B2 333 1125 792 0.296
VO Vanadium monoxide 1 Σ 1002 2313 1312 0.433
Li2O dilithium oxide 3 Πu 112 76 -35 1.460
C3 carbon trimer 3 Πu 63 180 116 0.353
TiO Titanium monoxide 1 Σ 1000 1504 504 0.665
SiH2D2 silane-d2 6 B1 2183 1590 -593 1.373
SiH2D2 silane-d2 8 B2 1601 2199 598 0.728
SF5Cl sulfur chloropentafluoride 3 A1 603 387 -216 1.557
SF5Cl sulfur chloropentafluoride 10 E 441 896 455 0.492
SF5Cl sulfur chloropentafluoride 11 E 273 613 340 0.446
PO Phosphorus monoxide 1 Σ 1220 2388 1168 0.511
AlO Aluminum monoxide 1 Σ 965 9467 8502 0.102
FOO Dioxygen monofluoride radical 2 A' 579 73 -506 7.923
FOO Dioxygen monofluoride radical 3 A' 376 54 -322 6.937
ClOO chloroperoxy radical 2 A' 414 1051 637 0.394
ClOO chloroperoxy radical 3 A' 201 484 283 0.416
B4H10 Tetraborane(10) 10 A1 827 664 -163 1.246
B4H10 Tetraborane(10) 11 A1 785 563 -222 1.395
B4H10 Tetraborane(10) 12 A1 559 220 -339 2.536
B4H10 Tetraborane(10) 19 A2 662 402 -260 1.646
B4H10 Tetraborane(10) 36 B2 236 348 112 0.678
B5H9 pentaborane9 12 B1 741 590 -151 1.255
B5H9 pentaborane9 14 B2 2610 1644 -966 1.587
B5H9 pentaborane9 16 B2 1036 463 -573 2.236
B5H9 pentaborane9 19 E 2610 1895 -715 1.377
B5H9 pentaborane9 21 E 1634 1050 -584 1.556
B5H9 pentaborane9 22 E 1409 914 -495 1.541
GeO Germanium monoxide 1 Σ 977 726 -251 1.346
OPCl Phosphorus oxychloride 2 A' 308 479 171 0.644
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.712
F3- trifluoride anion 1 Σg 461 264 -197 1.748
H2POH Phosphinous acid 9 A" 375 261 -114 1.436
AsN Arsenic mononitride 1 Σ 1058 740 -318 1.430
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
BrONO2 Bromine nitrate 5 A' 564 450 -114 1.254
H2CNCN cyanamide, methylene 3 A' 2208 2990 782 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2069 448 0.783
SNO Nitrogen oxide sulfide 3 A' 792 512 -280 1.546
ONNO NO dimer 3 A1 135 78 -57 1.726
ONNO NO dimer 4 torsion A2 117 -58 -175 -2.033
ONNO NO dimer 5 B2 1789 -168 -1957 -10.659
ONNO NO dimer 6 B2 429 -4735 -5164 -0.091
ClONO chlorine nitrite 4 A' 406 326 -80 1.245
ONONO Nitrosyl nitrite 9 B2 380 235 -145 1.620