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/aug-cc-pVDZ
Calculated values were scaled by 0.9106.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.650
CH3CONH2 Acetamide 20 A 259 127 -132 2.035
CH3OH Methyl alcohol 12 A" 200 293 93 0.682
CH3COCH3 Acetone 12 A2 77 37 -40 2.086
C2H4+ Ethylene cation 4 Au 84 347 263 0.242
CHONH2 formamide 12 A" 289 163 -125 1.767
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.692
C4H8S Thiophene, tetrahydro- 5 A 1464 2923 1459 0.501
C4H8S Thiophene, tetrahydro- 6 A 1441 2921 1480 0.493
C4H8S Thiophene, tetrahydro- 7 A 1321 2896 1575 0.456
C4H8S Thiophene, tetrahydro- 8 A 1276 2892 1616 0.441
C4H8S Thiophene, tetrahydro- 11 A 1023 1448 425 0.707
C4H8S Thiophene, tetrahydro- 12 A 888 1446 558 0.614
C4H8S Thiophene, tetrahydro- 13 A 829 1345 516 0.616
C4H8S Thiophene, tetrahydro- 14 A 822 1320 498 0.623
C4H8S Thiophene, tetrahydro- 15 A 678 1291 613 0.525
C4H8S Thiophene, tetrahydro- 16 A 472 1262 790 0.374
C4H8S Thiophene, tetrahydro- 17 A 290 1216 926 0.239
C5H8 Cyclopentene 18 A' 254 140 -114 1.818
C2H2N4 sym-tetrazine 18 B3u 254 367 113 0.693
SiC silicon monocarbide 1 Σ 965 729 -236 1.323
NH2CN cyanamide 5 A' 408 625 217 0.652
C4H6O2 2,3-Butanedione 21 Bg 240 132 -108 1.817
C6H4 Benzyne 24 B2 472 263 -209 1.798
C2H3NO3 Oxamic acid 1 A' 3340 3741 401 0.893
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
C2H3NO3 Oxamic acid 21 A" 162 50 -112 3.223
HCNO fulminic acid 5 Π 224 530 306 0.423
C5H8 1,4-Pentadiene 16 A 137 292 155 0.468
CH3ONO Methyl nitrite 15 A" 186 95 -91 1.949
C6H6 Benzvalene 10 A1 996 752 -244 1.325
C2F2 difluoroacetylene 4 Πg 270 461 191 0.585
H2CS- thioformaldehyde anion 4 B1 450 128 -322 3.506
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 125 -46 1.363
C2H+ Ethynyl cation 3 Π 550 827 278 0.664
CH3 Methyl radical 2 A2" 606 383 -224 1.585
CH2OH Hydroxymethyl radical 8 A 482 693 211 0.696
CH2OH Hydroxymethyl radical 9 A 234 364 130 0.642
ClCO carbonyl monochloride 3 A' 335 134 -200 2.493
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 858 -278 1.323
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 144 -120 1.834
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 94 -264 3.806
HCCN cyanomethylene 5 Π 129 -428 -557 -0.301
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
FOOF Perfluoroperoxide 2 A 630 1017 387 0.619
FOOF Perfluoroperoxide 3 A 360 523 163 0.689
FOOF Perfluoroperoxide 5 B 614 1012 398 0.607
N2O4 Dinitrogen tetroxide 3 Ag 265 411 146 0.645
N2O4 Dinitrogen tetroxide 4 Au 82 57 -25 1.450
N2O3 Dinitrogen trioxide 6 A' 241 388 147 0.621
N2O3 Dinitrogen trioxide 7 A' 205 323 118 0.635
N2O3 Dinitrogen trioxide 8 A" 414 629 215 0.658
N2O3 Dinitrogen trioxide 9 A" 63 107 44 0.589
C3O Tricarbon monoxide 5 Π 109 38 -71 2.888
NS Mononitrogen monosulfide 1 Σ 1219 808 -411 1.509
SiN Silicon nitride 1 Σ 1151 740 -411 1.555
VO Vanadium monoxide 1 Σ 1011 528 -484 1.917
C3 carbon trimer 3 Πu 63 -87 -150 -0.733
SiP Silicon monophosphide 1 Σ 616 420 -196 1.467
PS phosphorus sulfide 1 Σ 739 484 -255 1.528
CP Carbon monophosphide 1 Σ 1240 916 -324 1.354
BH3CO Borane carbonyl 4 A1 691 506 -185 1.367
AlO Aluminum monoxide 1 Σ 979 681 -298 1.438
C2H4O4 Formic acid dimer 24 Bu 268 201 -67 1.333
PN+ phosphorus nitride cation 1 Σ 1200 613 -587 1.958
Cl3- trichloride anion 2 Σu 327 -115 -442 -2.848
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.653
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.628
F3- trifluoride anion 2 Σu 550 -507 -1057 -1.086
H2POH Phosphinous acid 9 A" 375 242 -133 1.548
Mg2 Magnesium diatomic 1 Σg 51 2 -49 25.493
Al2 Aluminum diatomic 1 Σg 286 455 170 0.628
H2COO dioxymethyl 6 A' 908 510 -398 1.780
NNS Nitrogen sulfide 2 Σ 752 503 -249 1.496
ClONO chlorine nitrite 4 A' 406 688 282 0.590
HSO3 HOSO2 4 A 1097 818 -280 1.342
ONONO Nitrosyl nitrite 9 B2 380 693 313 0.549