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 CISD/6-311G*
Calculated values were scaled by 0.9253.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 335 135 0.598
C2Cl6 hexachloroethane 4 A1u 61 89 28 0.684
HCN+ hydrogen cyanide cation 2 Σ 1800 2342 542 0.769
CH2I2 Diiodomethane 3 A1 704 472 -232 1.493
CH2I2 Diiodomethane 4 A1 285 116 -169 2.448
CHONH2 formamide 12 torsion A" 289 -181 -470 -1.592
CH3COOCH3 methyl acetate 27 torsion A" 110 66 -44 1.662
C10H8 naphthalene 27 B2g 770 573 -197 1.344
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.518
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 35 Bu 964 2955 1991 0.326
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 191 -2769 15.457
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.199
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 641 -805 2.257
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 745 -699 1.939
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1444 718 0.503
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1446 816 0.436
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2967 2716 0.085
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2973 2771 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.924
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 741 -2269 4.065
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 966 -293 1.304
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3022 2259 0.252
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3043 2920 0.040
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.723
CH2ClCHO chloroacetaldehyde 15 torsion A 27 56 29 0.482
CH2ClCHO chloroacetaldehyde 15 A" 59 150 91 0.394
CHSNH2 thioformamide 12 A" 393 259 -134 1.517
C3F6 hexafluoropropene 21 A" 60 39 -21 1.523
C4H6O2 2,3-Butanedione 21 torsion Bg 240 121 -119 1.987
C4H2 Diacetylene 7 Πg 482 267 -215 1.806
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
C2H3NO3 Oxamic acid 2 A' 3229 3630 401 0.889
C2H3NO3 Oxamic acid 3 A' 2600 3505 905 0.742
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.535
C3H6O Oxetane 18 B1 90 59 -30 1.510
C3O2 Carbon suboxide 7 Πu 61 -34 -95 -1.777
HCNO fulminic acid 5 torsion Π 224 327 103 0.686
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 673 -2406 4.575
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.317
C6H6 Benzvalene 10 A1 996 744 -252 1.338
H2CS- thioformaldehyde anion 4 B1 450 -85 -535 -5.313
LiOH lithium hydroxide 3 Π 257 378 121 0.679
ZnS Zinc sulfide 1 Σ 455 339 -115 1.340
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.560
C2H Ethynyl radical 3 torsion Π 372 611 239 0.609
CH3 Methyl radical 2 torsion A2" 606 408 -199 1.488
CH2OH Hydroxymethyl radical 9 torsion A 234 431 197 0.542
HCCN cyanomethylene 5 Π 129 -389 -518 -0.331
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
CH2Cl chloromethyl radical 4 B1 402 -191 -593 -2.110
BF3+ boron trifluoride cation 5 B2 1791 2735 945 0.655
HN3+ Hydrazoic acid cation 2 A' 1850 2461 611 0.752
FOOF Perfluoroperoxide 5 B 614 904 290 0.680
NF3 Nitrogen trifluoride 1 A1 1032 675 -357 1.529
NF3 Nitrogen trifluoride 2 A1 647 1083 436 0.598
NF3 Nitrogen trifluoride 3 E 907 515 -392 1.762
NF3 Nitrogen trifluoride 4 E 492 1026 534 0.479
CaBr2 Calcium dibromide 3 Πu 72 35 -37 2.055
ZnCl Zinc monochloride 1 Σ 388 291 -96 1.330
NO Nitric oxide 1 Σ 1876 2412 536 0.778
VO Vanadium monoxide 1 Σ 1002 1458 457 0.687
Li2O dilithium oxide 3 Πu 112 83 -29 1.345
SiC2 Silicon dicarbide 3 B2 196 -161 -357 -1.221
C3 carbon trimer 3 Πu 63 111 48 0.569
S3 Sulfur trimer 2 A1 281 571 290 0.492
NI3 Nitrogen triiodide 3 E 354 606 252 0.584
TiO2 Titanium dioxide 1 A1 959 362 -597 2.647
SiH2D2 silane-d2 6 B1 2183 1504 -679 1.451
SiH2D2 silane-d2 8 B2 1601 2081 480 0.769
PO Phosphorus monoxide 1 Σ 1220 2112 892 0.578
Br3- tribromide anion 2 Σu 214 147 -67 1.457
B4H10 Tetraborane(10) 11 A1 785 533 -252 1.473
B4H10 Tetraborane(10) 12 A1 559 217 -342 2.571
B4H10 Tetraborane(10) 19 A2 662 389 -273 1.704
Cl3- trichloride anion 2 Σu 327 148 -179 2.214
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.655
OPCl Phosphorus oxychloride 3 A' 492 303 -189 1.622
H2POH Phosphinous acid 9 A" 375 265 -110 1.416
Mg2 Magnesium diatomic 1 Σg 48 16 -32 3.019
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.372
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
H2CNCN cyanamide, methylene 3 A' 2208 2953 745 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2255 634 0.719
SNO Nitrogen oxide sulfide 1 A' 1527 500 -1028 3.057
ONNO NO dimer 1 A1 1868 375 -1493 4.983
ONNO NO dimer 2 A1 239 346 106 0.692
ONNO NO dimer 5 B2 1789 794 -995 2.254
ClONO chlorine nitrite 4 A' 406 626 220 0.648
BrOO Bromine dioxide 1 A' 1487 1129 -358 1.317
ONONO Nitrosyl nitrite 9 B2 380 637 257 0.596
NSO sulfinyl amidogen 2 A' 1010 768 -242 1.315