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 MP2/cc-pVDZ
Calculated values were scaled by 0.9525.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 210 65 0.692
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.306
C4H10O Ethoxy ethane 20 A2 137 91 -46 1.509
CH3OH Methyl alcohol 12 torsion A" 200 336 136 0.596
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.274
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 310 96 0.690
C2H4+ Ethylene cation 4 torsion Au 84 -74 -159 -1.129
HCN+ hydrogen cyanide cation 1 Σ 3050 3757 707 0.812
HCN+ hydrogen cyanide cation 2 Σ 1800 2788 988 0.646
CHONH2 formamide 12 torsion A" 289 -220 -509 -1.310
CH3SCH3+ dimethyl sulfide cation 15 B1 172 135 -37 1.272
C3F8 perfluoropropane 13 A2 276 214 -62 1.291
CH3COCH2CH3 2-Butanone 33 torsion A" 87 27 -60 3.224
CH3COOCH3 methyl acetate 27 torsion A" 110 65 -45 1.695
C10H8 naphthalene 27 B2g 770 509 -261 1.512
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.535
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 3026 2755 0.090
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.730
CH2ClCHO chloroacetaldehyde 15 torsion A 27 65 38 0.414
CH2ClCHO chloroacetaldehyde 15 A" 59 166 107 0.354
CHSNH2 thioformamide 12 A" 393 189 -204 2.076
C3F6 hexafluoropropene 21 A" 60 36 -24 1.660
C5H8 Cyclopentene 18 torsion A' 254 186 -68 1.368
NH2CN cyanamide 5 torsion A' 408 719 311 0.567
C4H6O2 2,3-Butanedione 21 torsion Bg 240 119 -121 2.023
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1022 -369 1.360
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.274
C2H3NO3 Oxamic acid 20 A" 315 172 -143 1.834
C2H3NO3 Oxamic acid 21 A" 162 29 -133 5.528
C3H6O Oxetane 18 B1 90 -65 -154 -1.389
HCNO fulminic acid 5 torsion Π 224 -410 -634 -0.547
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 658 -2420 4.676
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.302
CO+ carbon monoxide cation 1 Σ 2184 2728 544 0.800
C6H6 Benzvalene 10 A1 996 727 -269 1.370
H2CS- thioformaldehyde anion 4 B1 450 -213 -663 -2.114
NaOH sodium hydroxide 3 torsion Π 300 226 -74 1.328
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.308
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.373
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.406
CH2NH+ Methanimine cation 4 A' 1370 1808 438 0.758
CN Cyano radical 1 Σ 2042 2709 666 0.754
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
C2H Ethynyl radical 3 torsion Π 372 769 397 0.483
CH3 Methyl radical 2 torsion A2" 606 365 -242 1.662
CH2OH Hydroxymethyl radical 8 torsion A 482 698 216 0.691
CH2OH Hydroxymethyl radical 9 torsion A 234 444 210 0.526
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.321
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 136 -128 1.935
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 95 -263 3.782
HCCN cyanomethylene 5 Π 129 -499 -628 -0.258
CCl3 Trichloromethyl radical 2 A1 251 360 109 0.697
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.641
CH2CHO Vinyloxy radical 10 A" 703 1024 321 0.687
C4H6 Methylenecyclopropane 17 B1 360 263 -97 1.367
CH2Cl chloromethyl radical 4 B1 402 -278 -680 -1.448
HNC+ hydrogen isocyanide cation 2 Σ 2195 2657 461 0.826
BF3+ boron trifluoride cation 5 B2 1791 3257 1466 0.550
O2+ diatomic oxygen cation 1 Σg 1873 1373 -500 1.364
HN3+ Hydrazoic acid cation 2 A' 1850 3194 1344 0.579
FOOF Perfluoroperoxide 3 A 360 269 -91 1.337
FOOF Perfluoroperoxide 4 torsion A 202 144 -58 1.402
CaBr2 Calcium dibromide 3 Πu 72 37 -35 1.940
HOCl+ hypochlorous acid cation 3 A' 830 1236 406 0.671
O3 Ozone 3 B2 1042 2183 1141 0.477
NO Nitric oxide 1 Σ 1876 3487 1611 0.538
NO2 Nitrogen dioxide 3 B2 1618 2261 643 0.716
BCl3+ Boron Trichloride cation 3 E' 1104 1527 423 0.723
N2O4 Dinitrogen tetroxide 9 B2u 265 185 -80 1.430
N2O3 Dinitrogen trioxide 9 torsion A" 63 169 106 0.373
C3O Tricarbon monoxide 5 Π 109 171 62 0.639
NaO2 Sodium superoxide 3 B2 333 1122 789 0.297
VO Vanadium monoxide 1 Σ 1002 2105 1103 0.476
FO Oxygen monofluoride 1 Σ 1033 2259 1226 0.457
SiC2 Silicon dicarbide 3 B2 196 -126 -322 -1.557
C3 carbon trimer 3 Πu 63 185 121 0.344
LiO2 Lithium dioxide 3 B2 509 1163 654 0.438
SiH2D2 silane-d2 6 B1 2183 1578 -605 1.383
SiH2D2 silane-d2 8 B2 1601 2184 583 0.733
PO Phosphorus monoxide 1 Σ 1220 5966 4745 0.205
AlO Aluminum monoxide 1 Σ 965 731 -234 1.321
FOO Dioxygen monofluoride radical 1 A' 1487 2788 1301 0.533
FOO Dioxygen monofluoride radical 2 A' 579 1205 626 0.481
FOO Dioxygen monofluoride radical 3 A' 376 649 273 0.579
SCN thiocyanato radical 1 Σ 1942 2424 481 0.801
ClOO chloroperoxy radical 2 A' 414 1044 631 0.396
ClOO chloroperoxy radical 3 A' 201 488 287 0.412
B4H10 Tetraborane(10) 10 A1 827 649 -178 1.273
B4H10 Tetraborane(10) 11 A1 785 559 -226 1.404
B4H10 Tetraborane(10) 12 A1 559 215 -344 2.606
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.660
B4H10 Tetraborane(10) 36 B2 236 345 109 0.683
B5H9 pentaborane9 13 B1 240 585 345 0.411
B5H9 pentaborane9 16 B2 1036 762 -274 1.359
B5H9 pentaborane9 18 B2 600 458 -142 1.309
B5H9 pentaborane9 22 E 1409 1026 -383 1.373
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.656
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.744
NCO isocyanato radical 1 Σ 1921 2364 443 0.813
H2OH2O water dimer 11 A" 108 166 58 0.651
H2POH Phosphinous acid 9 A" 375 236 -140 1.593
AsN Arsenic mononitride 1 Σ 1058 792 -265 1.335
Mg2 Magnesium diatomic 1 Σg 48 20 -28 2.417
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.374
H2CNCN cyanamide, methylene 3 A' 2208 2983 775 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2063 442 0.786
SNO Nitrogen oxide sulfide 3 A' 792 523 -269 1.515
ONNO NO dimer 2 A1 239 348 109 0.688
ONNO NO dimer 3 A1 135 316 182 0.426
ONNO NO dimer 4 torsion A2 117 273 156 0.429
ClONO chlorine nitrite 4 A' 406 305 -101 1.332
ONONO Nitrosyl nitrite 9 B2 380 198 -182 1.923