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 MP3/6-31G*
Calculated values were scaled by 0.9386.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.676
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.284
C4H10O Ethoxy ethane 20 A2 137 90 -47 1.530
CH3OH Methyl alcohol 12 torsion A" 200 325 125 0.616
C6H6 Benzene 8 B2g 703 515 -188 1.366
C2H4+ Ethylene cation 4 torsion Au 84 127 43 0.663
C2H2 Acetylene 4 Πg 612 409 -203 1.496
HCN+ hydrogen cyanide cation 1 Σ 3050 3518 468 0.867
HCN+ hydrogen cyanide cation 2 Σ 1800 2715 915 0.663
CH3CCH propyne 10 E 328 254 -74 1.290
CHONH2 formamide 12 torsion A" 289 -166 -455 -1.736
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.313
C3F8 perfluoropropane 13 A2 276 213 -63 1.296
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.312
CH3COOCH3 methyl acetate 27 torsion A" 110 80 -30 1.382
C10H8 naphthalene 27 B2g 770 422 -348 1.825
C10H8 naphthalene 28 B2g 461 310 -151 1.486
C6H5NO2 Nitrobenzene 22 B1 675 511 -164 1.321
C6H5CHO benzaldehyde 32 A" 688 519 -169 1.326
C6H4O2 parabenzoquinone 17 B2g 241 185 -56 1.304
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.509
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.401
CH3CH2CH2CH3 Butane 36 Bu 271 2981 2710 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 190 -2770 15.551
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.267
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 629 -817 2.301
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 749 -695 1.927
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1453 727 0.500
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1457 827 0.432
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2982 2731 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2993 2791 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.419
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 740 -2270 4.070
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 954 -305 1.320
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3039 2276 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3063 2940 0.040
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.780
CH2ClCHO chloroacetaldehyde 15 torsion A 27 43 16 0.632
CH2ClCHO chloroacetaldehyde 15 A" 59 145 86 0.408
C6H5Cl chlorobenzene 18 B1 685 509 -176 1.345
CHSNH2 thioformamide 12 A" 393 270 -123 1.457
C3F6 hexafluoropropene 21 A" 60 33 -27 1.844
C5H8 Cyclopentene 18 torsion A' 254 157 -97 1.622
NH2CN cyanamide 5 torsion A' 408 643 235 0.635
C4H6O2 2,3-Butanedione 21 torsion Bg 240 122 -118 1.974
C4H2 Diacetylene 7 Πg 482 294 -188 1.638
C4H2 Diacetylene 8 Πu 630 487 -143 1.293
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1019 -372 1.365
C6H5F Fluorobenzene 18 B1 685 521 -164 1.316
C2H3NO3 Oxamic acid 3 A' 2600 3442 842 0.755
C2H3NO3 Oxamic acid 16 A" 984 769 -215 1.280
C2H3NO3 Oxamic acid 20 A" 315 239 -76 1.319
C2H3NO3 Oxamic acid 21 A" 162 40 -122 4.049
CH3CCCH3 2-Butyne 16 E" 371 218 -153 1.703
C3H6O Oxetane 18 B1 90 -44 -133 -2.058
C6H4F2 1,4-difluorobenzene 16 B2g 692 516 -176 1.342
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 502 -170 1.338
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 670 -2408 4.593
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
HCCCl Chloroacetylene 5 Π 326 230 -96 1.418
P(CH3)3 trimethylphosphine 22 E 259 193 -66 1.344
C6H6 Benzvalene 10 A1 996 745 -251 1.336
H2CS- thioformaldehyde anion 4 B1 450 -139 -589 -3.237
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 222 -115 1.520
NaOH sodium hydroxide 3 torsion Π 300 171 -129 1.757
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.668
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.375
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.558
CH2NH+ Methanimine cation 4 A' 1370 1774 404 0.772
CN Cyano radical 1 Σ 2042 2516 474 0.812
C2H Ethynyl radical 2 Σ 1841 2260 420 0.814
C2H Ethynyl radical 3 torsion Π 372 734 362 0.507
CH3 Methyl radical 2 torsion A2" 606 395 -212 1.536
CH2OH Hydroxymethyl radical 8 torsion A 482 713 231 0.676
CH2OH Hydroxymethyl radical 9 torsion A 234 416 182 0.562
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.323
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 118 -146 2.235
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 86 -272 4.172
HCCN cyanomethylene 5 Π 129 -470 -598 -0.275
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.347
CH2Cl chloromethyl radical 4 B1 402 -201 -603 -2.004
C2Cl2 dichloroacetylene 4 Πg 333 202 -131 1.650
BF3+ boron trifluoride cation 5 B2 1791 3633 1842 0.493
HN3+ Hydrazoic acid cation 2 A' 1850 2851 1001 0.649
NF3 Nitrogen trifluoride 1 A1 1032 632 -400 1.632
NF3 Nitrogen trifluoride 2 A1 647 1032 385 0.627
NF3 Nitrogen trifluoride 3 E 907 477 -430 1.902
NF3 Nitrogen trifluoride 4 E 492 968 476 0.508
HOCl+ hypochlorous acid cation 3 A' 830 1231 401 0.674
O3 Ozone 3 B2 1042 1694 652 0.615
NO Nitric oxide 1 Σ 1876 2971 1095 0.631
NO2 Nitrogen dioxide 1 A1 1318 4980 3662 0.265
NO2 Nitrogen dioxide 2 A1 750 -8584 -9334 -0.087
NO2 Nitrogen dioxide 3 B2 1618 11575 9957 0.140
N2O3 Dinitrogen trioxide 9 torsion A" 63 130 67 0.484
AsSe Arsenic monoselenide 1 Σ 280 411 131 0.682
NaO2 Sodium superoxide 3 B2 333 510 177 0.653
VO Vanadium monoxide 1 Σ 1002 1782 781 0.562
C3 carbon trimer 3 Πu 63 93 29 0.684
SiP Silicon monophosphide 1 Σ 611 1000 389 0.611
S3 Sulfur trimer 2 A1 281 565 284 0.497
SiH2D2 silane-d2 6 B1 2183 1567 -616 1.393
SiH2D2 silane-d2 8 B2 1601 2168 567 0.738
ZnH2 Zinc hydride 3 Πu 633 487 -145 1.298
PO Phosphorus monoxide 1 Σ 1220 2725 1505 0.448
ClOO chloroperoxy radical 2 A' 414 1010 596 0.410
ClOO chloroperoxy radical 3 A' 201 466 265 0.432
B4H10 Tetraborane(10) 11 A1 785 561 -224 1.399
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.486
B4H10 Tetraborane(10) 19 A2 662 416 -246 1.591
B4H10 Tetraborane(10) 36 B2 236 363 127 0.649
Cl3- trichloride anion 2 Σu 327 246 -81 1.328
B5H9 pentaborane9 13 B1 240 607 367 0.395
B5H9 pentaborane9 16 B2 1036 780 -256 1.328
B5H9 pentaborane9 22 E 1409 1074 -335 1.312
CaS Calcium sulfide 1 Σ 459 347 -112 1.323
OPCl Phosphorus oxychloride 2 A' 308 493 185 0.625
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.635
H2POH Phosphinous acid 9 A" 375 254 -122 1.480
Mg2 Magnesium diatomic 1 Σg 48 26 -22 1.822
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.391
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2268 647 0.715
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.589
ONNO NO dimer 3 A1 135 246 111 0.547
ONNO NO dimer 4 torsion A2 117 229 112 0.510
ClONO chlorine nitrite 4 A' 406 603 197 0.673
ZnCN Zinc monocyanide 3 Π 212 80 -132 2.638
ONONO Nitrosyl nitrite 9 B2 380 590 210 0.644
NSO sulfinyl amidogen 2 A' 1010 752 -258 1.343