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/aug-cc-pVDZ
Calculated values were scaled by 0.9769.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 305 105 0.656
C2H6O2S Dimethyl sulfone 20 B1 262 193 -69 1.354
C2H2 Acetylene 4 Πg 612 353 -259 1.732
C2H2+ acetylene cation 5 Πu 837 669 -168 1.251
HCN+ hydrogen cyanide cation 1 Σ 3050 3575 525 0.853
HCN+ hydrogen cyanide cation 2 Σ 1800 2751 951 0.654
CH3CCH propyne 10 E 328 242 -86 1.357
CHONH2 formamide 12 torsion A" 289 65 -224 4.473
CH3SCH3+ dimethyl sulfide cation 15 B1 172 138 -34 1.245
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.511
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 3029 2758 0.089
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.772
CHSNH2 thioformamide 12 A" 393 265 -128 1.483
C3F6 hexafluoropropene 21 A" 60 38 -22 1.571
CH(CN)3 tricyanomethane 12 E 149 121 -28 1.232
C4H2 Diacetylene 7 Πg 482 -648 -1130 -0.744
C4H2 Diacetylene 8 Πu 630 476 -154 1.324
C4H2 Diacetylene 9 Πu 231 110 -121 2.106
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 980 -411 1.419
F2CCCF2 tetrafluoroallene 5 B2 2052 681 -1371 3.012
F2CCCF2 tetrafluoroallene 6 B2 1030 542 -488 1.902
F2CCCF2 tetrafluoroallene 7 B2 581 369 -212 1.576
F2CCCF2 tetrafluoroallene 11 E 90 62 -28 1.447
C3H6O Oxetane 12 A2 986 800 -186 1.233
C3H6O Oxetane 18 B1 90 -93 -183 -0.968
C3H6O Oxetane 23 B2 1228 974 -254 1.261
C3O2 Carbon suboxide 7 Πu 61 -111 -172 -0.549
HCNO fulminic acid 5 torsion Π 224 -399 -623 -0.562
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 649 -2430 4.744
HCCCl Chloroacetylene 5 Π 326 229 -97 1.423
P(CH3)3 trimethylphosphine 22 E 259 195 -64 1.328
CO+ carbon monoxide cation 1 Σ 2184 2641 457 0.827
H2CS- thioformaldehyde anion 4 B1 450 239 -211 1.883
CH2ClCCCl 1,3-dichloropropyne 8 A' 424 345 -79 1.231
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 213 -124 1.579
BeO beryllium oxide 1 Σ 1435 798 -637 1.798
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.290
FCO+ Carbonyl fluoride cation 3 Π 650 528 -122 1.230
CH2NH+ Methanimine cation 4 A' 1370 1811 441 0.757
CN Cyano radical 1 Σ 2042 2589 547 0.789
C2H- Ethynyl anion 3 Π 505 382 -123 1.321
C2H Ethynyl radical 2 Σ 1841 2299 459 0.800
C2H Ethynyl radical 3 torsion Π 372 663 291 0.561
CH3 Methyl radical 2 torsion A2" 606 483 -123 1.255
CH2OH Hydroxymethyl radical 9 torsion A 234 423 189 0.553
HCCN cyanomethylene 5 Π 129 -489 -618 -0.264
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2Cl chloromethyl radical 4 B1 402 -178 -580 -2.259
SeO2 Selenium dioxide 2 A1 373 303 -70 1.231
SO2 Sulfur dioxide 1 A1 1151 903 -249 1.276
SO2 Sulfur dioxide 3 B2 1362 1079 -283 1.262
BF3+ boron trifluoride cation 5 B2 1791 2403 612 0.745
HN3+ Hydrazoic acid cation 2 A' 1850 3004 1154 0.616
F2SO Thionyl Fluoride 4 A' 378 296 -82 1.275
ClF3 Chlorine trifluoride 3 A1 328 248 -80 1.325
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.253
HOCl+ hypochlorous acid cation 3 A' 830 1326 496 0.626
O3 Ozone 3 B2 1042 1492 450 0.698
OClO- Chlorine dioxide anion 2 A1 418 334 -84 1.251
NO Nitric oxide 1 Σ 1876 3538 1662 0.530
NO2+ Nitrogen dioxide cation 1 Σg 1397 1036 -360 1.348
C3O Tricarbon monoxide 5 Π 109 59 -50 1.836
GaO Gallium monoxide 1 Σ 755 591 -164 1.277
NaO2 Sodium superoxide 3 B2 333 2067 1734 0.161
VO Vanadium monoxide 1 Σ 1002 2361 1359 0.424
FO Oxygen monofluoride 1 Σ 1033 1455 422 0.710
C3 carbon trimer 3 Πu 63 -22 -86 -2.845
TiO Titanium monoxide 1 Σ 1000 1611 611 0.621
C4 Carbon tetramer 4 Πg 323 -168 -491 -1.919
C4 Carbon tetramer 5 Πu 160 122 -38 1.312
SiH2D2 silane-d2 6 B1 2183 1585 -598 1.377
SiH2D2 silane-d2 8 B2 1601 2192 591 0.730
SF5Cl sulfur chloropentafluoride 11 E 273 876 603 0.312
HSSSH trisulfane 5 A' 240 193 -47 1.242
PO Phosphorus monoxide 1 Σ 1220 978 -242 1.247
B4H10 Tetraborane(10) 10 A1 827 661 -166 1.251
B4H10 Tetraborane(10) 11 A1 785 551 -234 1.426
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.491
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.680
B4H10 Tetraborane(10) 36 B2 236 340 104 0.693
FSN Thiazyl fluoride 3 A' 366 280 -86 1.306
BH3PH3 borane phosphine 12 E 447 362 -85 1.236
B5H9 pentaborane9 13 B1 240 592 352 0.405
B5H9 pentaborane9 16 B2 1036 769 -267 1.347
B5H9 pentaborane9 18 B2 600 459 -141 1.308
B5H9 pentaborane9 22 E 1409 1045 -364 1.349
GeO Germanium monoxide 1 Σ 977 633 -344 1.543
OPCl Phosphorus oxychloride 2 A' 308 449 141 0.686
OPCl Phosphorus oxychloride 3 A' 492 268 -224 1.838
S2N2 Disulfur dinitride 1 Ag 913 711 -202 1.284
H2OH2O water dimer 12 A" 88 126 38 0.697
F3- trifluoride anion 1 Σg 461 309 -152 1.494
F3- trifluoride anion 2 Σu 550 -1217 -1767 -0.452
H2POH Phosphinous acid 9 A" 375 251 -124 1.495
AsN Arsenic mononitride 1 Σ 1058 669 -389 1.582
Mg2 Magnesium diatomic 1 Σg 48 30 -18 1.605
ClOF3 Chlorine trifluoride oxide 2 A' 694 537 -157 1.293
ClOF3 Chlorine trifluoride oxide 4 A' 482 368 -114 1.308
ClOF3 Chlorine trifluoride oxide 5 A' 319 224 -95 1.422
ClOF3 Chlorine trifluoride oxide 6 A' 224 160 -64 1.399
ClOF3 Chlorine trifluoride oxide 8 A" 499 395 -104 1.265
ClOF3 Chlorine trifluoride oxide 9 A" 412 282 -130 1.463
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.388
BrONO2 Bromine nitrate 5 A' 564 423 -141 1.332
H2CNCN cyanamide, methylene 3 A' 2208 3010 802 0.734
H2CNCN cyanamide, methylene 4 A' 1621 2057 436 0.788
SNO Nitrogen oxide sulfide 3 A' 792 510 -282 1.554
ONONO Nitrosyl nitrite 3 A1 395 306 -89 1.292
ONONO Nitrosyl nitrite 9 B2 380 35 -345 10.973