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 HF/CEP-31G*
Calculated values were scaled by 0.898.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.671
C4H10O Ethoxy ethane 20 A2 137 91 -46 1.500
CH3OH Methyl alcohol 12 torsion A" 200 307 107 0.651
C2H4+ Ethylene cation 4 torsion Au 84 396 312 0.212
CHONH2 formamide 12 torsion A" 289 -166 -454 -1.743
CH3COOCH3 methyl acetate 27 torsion A" 110 77 -33 1.428
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.776
CH2ClCHO chloroacetaldehyde 15 torsion A 27 51 24 0.530
CH2ClCHO chloroacetaldehyde 15 A" 59 142 83 0.414
C3F6 hexafluoropropene 21 A" 60 38 -22 1.570
C5H8 Cyclopentene 18 torsion A' 254 177 -77 1.432
NH2CN cyanamide 5 torsion A' 408 680 272 0.600
C4H6O2 2,3-Butanedione 21 torsion Bg 240 120 -120 1.993
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 992 -399 1.402
C6H4 Benzyne 24 B2 472 82 -390 5.744
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C2H3NO3 Oxamic acid 21 A" 162 30 -132 5.451
C3O2 Carbon suboxide 7 Πu 61 159 98 0.384
HCNO fulminic acid 5 torsion Π 224 539 315 0.415
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
C6H6 Benzvalene 10 A1 996 738 -258 1.349
H2CS- thioformaldehyde anion 4 B1 450 -241 -691 -1.870
LiOH lithium hydroxide 3 Π 257 367 111 0.698
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.684
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 123 -48 1.386
C2H+ Ethynyl cation 3 Π 550 844 295 0.651
CH3 Methyl radical 2 torsion A2" 606 288 -319 2.107
CH2OH Hydroxymethyl radical 8 torsion A 482 783 301 0.616
CH2OH Hydroxymethyl radical 9 torsion A 234 372 138 0.630
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 848 -288 1.340
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 142 -122 1.854
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 97 -261 3.674
HCCN cyanomethylene 5 Π 129 -455 -584 -0.283
H2CCCCH2 Butatriene 16 B3g 330 197 -133 1.671
HNCS Isothiocyanic acid 5 A' 469 305 -164 1.539
CHCl2 dichloromethyl radical 4 A' 190 283 93 0.670
CH2Cl chloromethyl radical 4 B1 402 -388 -790 -1.037
HCP+ Phosphaethyne cation 2 Σ 1282 950 -332 1.349
FOOF Perfluoroperoxide 2 A 630 1044 414 0.604
FOOF Perfluoroperoxide 5 B 614 1030 416 0.596
HeH+ Helium hydride cation 1 Σ 2911 4704 1794 0.619
N2O4 Dinitrogen tetroxide 3 Ag 265 409 144 0.649
N2O4 Dinitrogen tetroxide 4 torsion Au 82 52 -30 1.582
N2O3 Dinitrogen trioxide 6 A' 241 413 172 0.584
N2O3 Dinitrogen trioxide 7 A' 205 326 121 0.628
N2O3 Dinitrogen trioxide 8 A" 414 608 194 0.681
N2O3 Dinitrogen trioxide 9 torsion A" 63 96 33 0.654
C3O Tricarbon monoxide 5 Π 109 224 115 0.486
NS Mononitrogen monosulfide 1 Σ 1204 789 -415 1.526
SiN Silicon nitride 1 Σ 1138 779 -359 1.461
Li2O dilithium oxide 3 Πu 112 183 71 0.611
SiC2 Silicon dicarbide 3 B2 196 -355 -552 -0.553
C3 carbon trimer 3 Πu 63 260 196 0.244
SiP Silicon monophosphide 1 Σ 611 413 -198 1.480
CP Carbon monophosphide 1 Σ 1226 873 -354 1.405
BH3CO Borane carbonyl 4 A1 691 441 -250 1.567
SiH2D2 silane-d2 6 B1 2183 1502 -681 1.453
SiH2D2 silane-d2 8 B2 1601 2078 477 0.770
AlO Aluminum monoxide 1 Σ 965 698 -268 1.384
C2H4O4 Formic acid dimer 17 Bu 3084 3496 412 0.882
C2H4O4 Formic acid dimer 24 Bu 268 186 -82 1.442
ClOO chloroperoxy radical 2 A' 414 644 231 0.642
ClOO chloroperoxy radical 3 A' 201 402 200 0.502
B4H10 Tetraborane(10) 11 A1 785 476 -309 1.648
B4H10 Tetraborane(10) 12 A1 559 216 -343 2.582
B4H10 Tetraborane(10) 19 A2 662 383 -279 1.728
Cl3- trichloride anion 2 Σu 327 -82 -409 -3.979
BH3PH3 borane phosphine 5 A1 572 343 -229 1.669
B5H9 pentaborane9 13 B1 240 582 342 0.412
B5H9 pentaborane9 16 B2 1036 755 -281 1.372
B5H9 pentaborane9 18 B2 600 421 -179 1.425
B5H9 pentaborane9 22 E 1409 1052 -357 1.339
OPCl Phosphorus oxychloride 2 A' 308 479 171 0.643
OPCl Phosphorus oxychloride 3 A' 492 305 -187 1.611
F3- trifluoride anion 2 Σu 550 -417 -967 -1.320
H2POH Phosphinous acid 9 A" 375 260 -116 1.446
H2NN Isodiazene 5 B2 2805 3317 512 0.846
Mg2 Magnesium diatomic 1 Σg 48 2 -45 19.582
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.402
H2CNCN cyanamide, methylene 3 A' 2208 2982 774 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2316 695 0.700
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.466
H2COO Dioxymethyl radical 6 A' 908 510 -398 1.780
NNS Nitrogen sulfide 2 Σ 752 537 -215 1.401
SNO Nitrogen oxide sulfide 3 A' 792 463 -329 1.709
ONNO NO dimer 2 A1 239 571 332 0.419
ONNO NO dimer 3 A1 135 387 253 0.347
ONNO NO dimer 4 torsion A2 117 -126 -243 -0.925
ONNO NO dimer 6 B2 429 864 435 0.497
ClONO chlorine nitrite 4 A' 406 681 275 0.596
C60 Buckminsterfullerene 14 T2g 614 -388 -1002 -1.582
C60 Buckminsterfullerene 23 Gg 758 552 -206 1.373
C60 Buckminsterfullerene 30 Gu 707 346 -361 2.045
C60 Buckminsterfullerene 31 Gu 354 -229 -583 -1.544
HSO3 Hydroxysulfonyl radical 4 A 1097 813 -285 1.350
ONONO Nitrosyl nitrite 9 B2 380 714 334 0.533
NSO sulfinyl amidogen 2 A' 1010 666 -344 1.517