return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3CONH2 Acetamide 20 A 259 163 -96 1.591
CH3OH Methyl alcohol 12 A" 200 286 86 0.699
CH3COCH3 Acetone 12 A2 77 39 -38 1.971
C2H4+ Ethylene cation 4 Au 84 352 268 0.239
CHONH2 formamide 12 A" 289 143 -146 2.017
CH3NO2 Methane, nitro- 8 A' 657 954 297 0.689
CH3NO2 Methane, nitro- 11 A" 1583 3015 1432 0.525
CBr2F2 Methane, dibromodifluoro- 3 A1 140 339 199 0.413
CH3COCH2CH3 2-Butanone 33 A" 87 22 -65 3.983
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.331
CF2CCl2 difluorodichloroethylene 7 B1 1327 663 -664 2.000
CF2CCl2 difluorodichloroethylene 8 B1 989 332 -657 2.981
CF2CCl2 difluorodichloroethylene 12 B2 323 186 -137 1.733
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
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 616 265 0.569
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 359 -850 3.367
NH2CN cyanamide 5 A' 408 621 213 0.657
C4H6O2 2,3-Butanedione 21 Bg 240 130 -110 1.849
C6H4 Benzyne 24 B2 472 294 -178 1.606
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
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 radical 3 Π 372 552 180 0.673
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
CH3 Methyl radical 2 A2" 606 365 -241 1.659
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
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.359
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
NS Mononitrogen monosulfide 1 Σ 1219 844 -375 1.444
SiN Silicon nitride 1 Σ 1151 854 -297 1.348
VO Vanadium monoxide 1 Σ 1011 536 -475 1.887
SiP Silicon monophosphide 1 Σ 616 427 -189 1.443
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
SF5Cl sulfur chloropentafluoride 7 B2 505 344 -161 1.468
SF5Cl sulfur chloropentafluoride 11 E 397 269 -128 1.474
SO+ sulfur monoxide cation 1 Σ 1360 906 -454 1.501
AlO Aluminum monoxide 1 Σ 979 724 -256 1.353
C2H4O4 Formic acid dimer 13 Au 1050 67 -983 15.596
C2H4O4 Formic acid dimer 24 Bu 268 201 -67 1.335
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
PN+ phosphorus nitride cation 1 Σ 1200 736 -464 1.630
Cl3- trichloride anion 2 Σu 327 -119 -446 -2.753
F3- trifluoride anion 2 Σu 550 -456 -1006 -1.206
H2POH Phosphinous acid 9 A" 375 261 -115 1.440
Mg2 Magnesium diatomic 1 Σg 51 2 -49 21.137
NNS Nitrogen sulfide 2 Σ 752 547 -205 1.374
ClONO chlorine nitrite 4 A' 406 701 295 0.579
CH3BO Borane, methyloxo- 7 E 897 1431 534 0.627
ONONO Nitrosyl nitrite 9 B2 380 702 322 0.541