return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 MP2/6-31G**
Calculated values were scaled by 0.9365.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 215 70 0.673
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.304
C4H10O Ethoxy ethane 20 A2 137 89 -48 1.534
CH3OH Methyl alcohol 12 torsion A" 200 322 122 0.620
C6H6 Benzene 8 B2g 703 468 -235 1.503
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 312 98 0.685
C2H4+ Ethylene cation 4 torsion Au 84 -59 -143 -1.427
C2H2 Acetylene 4 Πg 612 413 -199 1.481
HCN+ hydrogen cyanide cation 1 Σ 3050 3727 678 0.818
HCN+ hydrogen cyanide cation 2 Σ 1800 2775 975 0.649
CH3CCH propyne 10 E 328 255 -73 1.285
CHONH2 formamide 12 torsion A" 289 -84 -372 -3.454
C3F8 perfluoropropane 13 A2 276 210 -66 1.316
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.306
CH3COCH2CH3 2-Butanone 33 torsion A" 87 27 -60 3.164
CH3COOCH3 methyl acetate 27 torsion A" 110 62 -48 1.767
C13H10 Fluorene 29 A2 566 355 -211 1.594
C13H10 Fluorene 30 A2 430 321 -109 1.341
C10H8 naphthalene 12 Au 581 432 -149 1.346
C10H8 naphthalene 27 B2g 770 406 -364 1.897
C10H8 naphthalene 28 B2g 461 -222 -683 -2.079
C9H8 Indene 40 A" 690 496 -194 1.391
C9H8 Indene 41 A" 549 418 -131 1.314
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 460 -235 1.510
C6H5CN phenyl cyanide 19 B1 688 511 -177 1.346
C6H5CHO benzaldehyde 32 A" 688 462 -226 1.488
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 430 -257 1.598
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 95 -27 1.285
C6H4O2 parabenzoquinone 16 B2g 794 619 -175 1.282
C6H4O2 parabenzoquinone 17 B2g 241 159 -82 1.518
C6H4O2 parabenzoquinone 30 B3u 109 83 -25 1.304
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.538
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.405
CH3CH2CH2CH3 Butane 36 Bu 271 3015 2744 0.090
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.760
CH2ClCHO chloroacetaldehyde 15 torsion A 27 43 16 0.624
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.395
C6H5Cl chlorobenzene 18 B1 685 450 -234 1.520
CHSNH2 thioformamide 12 A" 393 265 -128 1.482
C3F6 hexafluoropropene 21 A" 60 32 -28 1.883
C5H8 Cyclopentene 18 torsion A' 254 173 -81 1.466
C6F6 hexafluorobenzene 7 B2g 719 194 -525 3.705
C6F6 hexafluorobenzene 8 B2g 205 -220 -425 -0.931
NH2CN cyanamide 5 torsion A' 408 637 229 0.641
C4H6O2 2,3-Butanedione 21 torsion Bg 240 111 -129 2.160
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1013 -378 1.373
F2CCCF2 tetrafluoroallene 11 E 90 66 -24 1.371
C6H5F Fluorobenzene 18 B1 685 481 -204 1.425
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 16 A" 984 751 -233 1.310
C2H3NO3 Oxamic acid 21 A" 162 53 -109 3.053
CH3CCCH3 2-Butyne 16 E" 371 214 -157 1.730
C3H6O Oxetane 18 B1 90 -88 -177 -1.025
C3O2 Carbon suboxide 7 Πu 61 99 38 0.614
HCNO fulminic acid 5 torsion Π 224 -359 -583 -0.624
C6H4F2 1,4-difluorobenzene 16 B2g 692 455 -237 1.520
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 430 -242 1.561
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2418 4.656
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
HCCCl Chloroacetylene 5 Π 326 182 -144 1.793
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.334
C6H8 1,4-Cyclohexadiene 19 B1u 108 75 -33 1.447
CO+ carbon monoxide cation 1 Σ 2184 2703 519 0.808
C6H6 Benzvalene 10 A1 996 739 -257 1.348
C2F2 difluoroacetylene 4 Πg 270 172 -98 1.566
H2CS- thioformaldehyde anion 4 B1 450 -185 -635 -2.437
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 215 -67 1.311
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 165 -172 2.046
NaOH sodium hydroxide 3 torsion Π 300 111 -189 2.699
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 323 -133 1.411
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.578
FCO+ Carbonyl fluoride cation 3 Π 650 505 -145 1.288
CH2NH+ Methanimine cation 4 A' 1370 1795 425 0.763
CN Cyano radical 1 Σ 2042 2681 638 0.762
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
C2H Ethynyl radical 3 torsion Π 372 762 390 0.488
CH3OO methylperoxy radical 12 torsion A" 170 123 -47 1.377
CH3 Methyl radical 2 torsion A2" 606 366 -240 1.656
CH2OH Hydroxymethyl radical 8 torsion A 482 736 254 0.655
CH2OH Hydroxymethyl radical 9 torsion A 234 431 197 0.543
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 858 -278 1.324
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 120 -144 2.192
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 89 -269 4.027
HCCN cyanomethylene 5 Π 129 -547 -676 -0.236
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
CH2CHO Vinyloxy radical 10 A" 703 1010 307 0.696
C4H6 Methylenecyclopropane 17 B1 360 259 -101 1.390
CH2Cl chloromethyl radical 4 B1 402 -237 -639 -1.698
HNC+ hydrogen isocyanide cation 2 Σ 2195 2637 441 0.833
BF3+ boron trifluoride cation 5 B2 1791 3688 1897 0.486
O2+ diatomic oxygen cation 1 Σg 1873 1257 -616 1.490
HN3+ Hydrazoic acid cation 2 A' 1850 3188 1338 0.580
BeBr2 Beryllium bromide 3 Πu 207 333 126 0.621
HOCl+ hypochlorous acid cation 3 A' 830 1195 365 0.694
O3 Ozone 3 B2 1042 2228 1186 0.468
NO Nitric oxide 1 Σ 1876 3665 1789 0.512
NO2 Nitrogen dioxide 3 B2 1618 2127 509 0.761
N2O4 Dinitrogen tetroxide 9 B2u 265 180 -85 1.471
N2O3 Dinitrogen trioxide 9 torsion A" 63 164 101 0.385
C3O Tricarbon monoxide 5 Π 109 166 57 0.658
NaO2 Sodium superoxide 3 B2 333 7121 6788 0.047
VO Vanadium monoxide 1 Σ 1002 2078 1076 0.482
Li2O dilithium oxide 3 Πu 112 61 -50 1.824
FO Oxygen monofluoride 1 Σ 1033 2331 1298 0.443
SiC2 Silicon dicarbide 3 B2 196 149 -47 1.319
C3 carbon trimer 3 Πu 63 164 101 0.386
LiO2 Lithium dioxide 3 B2 509 2337 1828 0.218
SiH2D2 silane-d2 6 B1 2183 1591 -592 1.372
SiH2D2 silane-d2 8 B2 1601 2202 601 0.727
ZnH2 Zinc hydride 3 Πu 633 476 -156 1.328
PO Phosphorus monoxide 1 Σ 1220 3842 2622 0.318
AlO Aluminum monoxide 1 Σ 965 719 -246 1.342
FOO Dioxygen monofluoride radical 1 A' 1487 2752 1265 0.540
FOO Dioxygen monofluoride radical 2 A' 579 1172 592 0.494
FOO Dioxygen monofluoride radical 3 A' 376 620 244 0.607
SCN thiocyanato radical 1 Σ 1942 2398 455 0.810
ClOO chloroperoxy radical 2 A' 414 1023 609 0.404
ClOO chloroperoxy radical 3 A' 201 465 264 0.433
B4H10 Tetraborane(10) 11 A1 785 568 -217 1.382
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.522
B4H10 Tetraborane(10) 19 A2 662 419 -243 1.581
B4H10 Tetraborane(10) 36 B2 236 362 126 0.652
B5H9 pentaborane9 13 B1 240 608 368 0.395
B5H9 pentaborane9 16 B2 1036 780 -256 1.329
B5H9 pentaborane9 22 E 1409 1065 -344 1.323
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.648
OPCl Phosphorus oxychloride 3 A' 492 284 -208 1.733
NCO isocyanato radical 1 Σ 1921 2349 428 0.818
H2POH Phosphinous acid 9 A" 375 255 -121 1.474
AsN Arsenic mononitride 1 Σ 1058 818 -239 1.292
Mg2 Magnesium diatomic 1 Σg 48 318 270 0.151
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.397
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2049 428 0.791
SNO Nitrogen oxide sulfide 3 A' 792 518 -274 1.530
ONNO NO dimer 2 A1 239 343 104 0.697
ONNO NO dimer 3 A1 135 304 170 0.442
ONNO NO dimer 4 torsion A2 117 266 149 0.439
ZnCN Zinc monocyanide 3 Π 212 -36 -248 -5.809
ONONO Nitrosyl nitrite 9 B2 380 257 -123 1.478