return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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-pVDZ
Calculated values were scaled by 0.9669.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 338 138 0.591
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.299
HCN+ hydrogen cyanide cation 1 Σ 3050 3546 496 0.860
HCN+ hydrogen cyanide cation 2 Σ 1800 2740 940 0.657
CHONH2 formamide 12 torsion A" 289 -272 -560 -1.063
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.312
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.248
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.518
CH3CH2CH2CH3 Butane 8 Ag 1151 825 -326 1.395
CH3CH2CH2CH3 Butane 36 Bu 271 3029 2758 0.089
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.699
CHSNH2 thioformamide 12 A" 393 87 -306 4.526
C3F6 hexafluoropropene 21 A" 60 37 -23 1.642
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1023 -368 1.360
F2CCCF2 tetrafluoroallene 5 B2 2052 699 -1353 2.935
F2CCCF2 tetrafluoroallene 6 B2 1030 558 -472 1.845
F2CCCF2 tetrafluoroallene 7 B2 581 375 -206 1.549
C3H6O Oxetane 18 B1 90 -51 -141 -1.753
HCNO fulminic acid 5 torsion Π 224 -465 -689 -0.482
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 658 -2421 4.680
P(CH3)3 trimethylphosphine 22 E 259 195 -64 1.325
CO+ carbon monoxide cation 1 Σ 2184 2635 451 0.829
C6H6 Benzvalene 10 A1 996 730 -266 1.364
H2CS- thioformaldehyde anion 4 B1 450 -218 -668 -2.065
BeO beryllium oxide 1 Σ 1435 671 -764 2.138
CaO Calcium monoxide 1 Σ 723 2514 1791 0.287
SiF2+ Silicon difluoride cation 2 A1 350 263 -87 1.333
FCO+ Carbonyl fluoride cation 3 Π 650 511 -139 1.272
CH2NH+ Methanimine cation 4 A' 1370 1802 432 0.760
CN Cyano radical 1 Σ 2042 2576 534 0.793
C2H Ethynyl radical 2 Σ 1841 2280 440 0.807
C2H Ethynyl radical 3 torsion Π 372 713 341 0.521
CH3 Methyl radical 2 torsion A2" 606 376 -230 1.611
CH2OH Hydroxymethyl radical 8 torsion A 482 698 216 0.690
CH2OH Hydroxymethyl radical 9 torsion A 234 447 213 0.524
HCCN cyanomethylene 5 Π 129 -437 -566 -0.295
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2Cl chloromethyl radical 4 B1 402 -257 -659 -1.565
SeO2 Selenium dioxide 1 A1 922 737 -185 1.251
SO2 Sulfur dioxide 1 A1 1151 907 -244 1.269
BF3+ boron trifluoride cation 5 B2 1791 2520 729 0.711
HN3+ Hydrazoic acid cation 2 A' 1850 2966 1116 0.624
TiF4 Titanium tetrafluoride 1 A1 712 546 -166 1.305
CaBr2 Calcium dibromide 3 Πu 72 37 -35 1.936
HOCl+ hypochlorous acid cation 3 A' 830 1315 485 0.631
O3 Ozone 3 B2 1042 1492 450 0.698
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.283
NO Nitric oxide 1 Σ 1876 3494 1618 0.537
NO2+ Nitrogen dioxide cation 1 Σg 1397 1022 -374 1.366
SF5 Sulfur pentafluoride 7 E 818 596 -222 1.373
C3O Tricarbon monoxide 5 Π 109 163 54 0.668
NaO2 Sodium superoxide 1 A1 1094 2032 938 0.538
NaO2 Sodium superoxide 3 B2 333 1299 967 0.256
VO Vanadium monoxide 1 Σ 1002 2357 1356 0.425
Li2O dilithium oxide 3 Πu 112 50 -62 2.249
C3 carbon trimer 3 Πu 63 190 126 0.334
TiO Titanium monoxide 1 Σ 1000 1737 737 0.576
KrF2 Krypton difluoride 1 Σg 449 291 -158 1.545
SiH2D2 silane-d2 6 B1 2183 1584 -599 1.378
SiH2D2 silane-d2 8 B2 1601 2192 591 0.731
CrH Chromium hydride 1 Σ 1534 2131 597 0.720
PO Phosphorus monoxide 1 Σ 1220 981 -239 1.244
B4H10 Tetraborane(10) 10 A1 827 653 -174 1.266
B4H10 Tetraborane(10) 11 A1 785 547 -238 1.434
B4H10 Tetraborane(10) 12 A1 559 216 -343 2.586
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.659
B4H10 Tetraborane(10) 36 B2 236 342 106 0.690
B5H9 pentaborane9 12 B1 741 585 -156 1.267
B5H9 pentaborane9 14 B2 2610 1639 -971 1.592
B5H9 pentaborane9 16 B2 1036 454 -582 2.280
B5H9 pentaborane9 19 E 2610 1898 -712 1.375
B5H9 pentaborane9 21 E 1634 1040 -594 1.571
B5H9 pentaborane9 22 E 1409 909 -500 1.550
GeO Germanium monoxide 1 Σ 977 387 -590 2.526
OPCl Phosphorus oxychloride 2 A' 308 458 150 0.672
OPCl Phosphorus oxychloride 3 A' 492 275 -217 1.789
S2N2 Disulfur dinitride 1 Ag 913 715 -198 1.276
H2OH2O water dimer 11 A" 108 171 63 0.633
H2OH2O water dimer 12 A" 88 70 -18 1.253
F3- trifluoride anion 1 Σg 461 305 -156 1.510
H2POH Phosphinous acid 9 A" 375 237 -139 1.585
AsN Arsenic mononitride 1 Σ 1058 673 -385 1.572
Mg2 Magnesium diatomic 1 Σg 48 19 -29 2.585
ClOF3 Chlorine trifluoride oxide 2 A' 694 540 -154 1.285
ClOF3 Chlorine trifluoride oxide 4 A' 482 376 -106 1.281
ClOF3 Chlorine trifluoride oxide 5 A' 319 242 -77 1.317
ClOF3 Chlorine trifluoride oxide 6 A' 224 173 -51 1.297
ClOF3 Chlorine trifluoride oxide 9 A" 412 308 -104 1.337
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.381
BrONO2 Bromine nitrate 5 A' 564 427 -137 1.322
H2CNCN cyanamide, methylene 3 A' 2208 2993 785 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2062 441 0.786
SNO Nitrogen oxide sulfide 3 A' 792 515 -277 1.538
ONNO NO dimer 3 A1 135 65 -70 2.079
ONNO NO dimer 4 torsion A2 117 -47 -164 -2.516
ONNO NO dimer 5 B2 1789 -144 -1934 -12.382
ONNO NO dimer 6 B2 429 -4321 -4750 -0.099
ClONO chlorine nitrite 4 A' 406 289 -117 1.403
ONONO Nitrosyl nitrite 9 B2 380 201 -179 1.890