return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 HF/cc-pVTZ
Calculated values were scaled by 0.9101.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 286 86 0.699
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3COCH3 Acetone 12 A2 77 39 -38 1.971
CH3CONH2 Acetamide 20 A 259 163 -96 1.591
C2H4+ Ethylene cation 4 Au 84 352 268 0.239
CHONH2 formamide 12 A" 289 143 -146 2.017
CH3COCH2CH3 2-Butanone 33 A" 87 22 -65 3.983
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.331
C4H8S Thiophene, tetrahydro- 16 A 472 1275 803 0.370
C4H8S Thiophene, tetrahydro- 17 A 290 1224 934 0.237
C4H8S Thiophene, tetrahydro- 5 A 1464 2908 1444 0.503
C4H8S Thiophene, tetrahydro- 6 A 1441 2905 1464 0.496
C4H8S Thiophene, tetrahydro- 7 A 1321 2881 1560 0.458
C4H8S Thiophene, tetrahydro- 8 A 1276 2880 1604 0.443
C4H8S Thiophene, tetrahydro- 11 A 1023 1465 442 0.698
C4H8S Thiophene, tetrahydro- 12 A 888 1463 575 0.607
C4H8S Thiophene, tetrahydro- 13 A 829 1352 523 0.613
C4H8S Thiophene, tetrahydro- 14 A 822 1333 511 0.617
C4H8S Thiophene, tetrahydro- 15 A 678 1303 625 0.520
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.673
C5H8 Cyclopentene 18 A' 254 138 -116 1.836
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.683
C4H6O2 2,3-Butanedione 21 Bg 240 130 -110 1.849
C6H4 Benzyne 24 B2 472 294 -178 1.606
NH2CN cyanamide 5 A' 408 621 213 0.657
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.295
HCNO fulminic acid 5 Π 224 545 320 0.412
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C2F2 difluoroacetylene 4 Πg 270 460 190 0.588
H2CS- thioformaldehyde anion 4 B1 450 57 -393 7.848
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.350
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
C2H Ethynyl radical 3 Π 372 552 180 0.673
CH3 Methyl radical 2 A2" 606 365 -241 1.659
HCCN cyanomethylene 5 Π 129 -379 -508 -0.340
HNCS Isothiocyanic acid 5 A' 469 340 -130 1.382
CH2OH Hydroxymethyl radical 8 A 482 705 223 0.684
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.642
ClCO carbonyl monochloride 3 A' 335 212 -122 1.577
CH3CO Acetyl radical 4 A' 1420 830 -590 1.710
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
FOOF Perfluoroperoxide 2 A 630 1046 416 0.602
FOOF Perfluoroperoxide 3 A 360 517 157 0.696
FOOF Perfluoroperoxide 5 B 614 1041 427 0.590
SiN Silicon nitride 1 Σ 1151 854 -297 1.348
N2O3 Dinitrogen trioxide 6 A' 241 393 152 0.613
N2O3 Dinitrogen trioxide 7 A' 205 329 124 0.623
N2O3 Dinitrogen trioxide 8 A" 414 633 219 0.655
N2O3 Dinitrogen trioxide 9 A" 63 111 48 0.566
VO Vanadium monoxide 1 Σ 1011 536 -475 1.887
SO+ sulfur monoxide cation 1 Σ 1360 906 -454 1.501
PS phosphorus sulfide 1 Σ 739 491 -248 1.505
CP Carbon monophosphide 1 Σ 1240 924 -315 1.341
BH3CO Borane carbonyl 4 A1 691 507 -184 1.364
C2H4O4 Formic acid dimer 24 Bu 268 201 -67 1.335
NS Mononitrogen monosulfide 1 Σ 1219 844 -375 1.444
PN+ phosphorus nitride cation 1 Σ 1200 736 -464 1.630
SiP Silicon monophosphide 1 Σ 616 427 -189 1.443
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 314 -178 1.565
AlO Aluminum monoxide 1 Σ 979 724 -256 1.353
Cl3- trichloride anion 2 Σu 327 -119 -446 -2.753
ONONO Nitrosyl nitrite 9 B2 380 702 322 0.541
F3- trifluoride anion 2 Σu 550 -456 -1006 -1.206
Mg2 Magnesium diatomic 1 Σg 51 2 -49 21.137
ClOO chloroperoxy radical 1 A' 1443 1092 -351 1.321
ClOO chloroperoxy radical 2 A' 414 696 283 0.594
ClOO chloroperoxy radical 3 A' 201 433 231 0.465
H2COO dioxymethyl 6 A' 908 525 -383 1.731
ClONO chlorine nitrite 4 A' 406 701 295 0.579
H2POH Phosphinous acid 9 A" 375 261 -115 1.440
NNS Nitrogen sulfide 2 Σ 752 547 -205 1.374