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 CCD/6-311G*
Calculated values were scaled by 0.9551.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 345 145 0.580
C2H4+ Ethylene cation 4 torsion Au 84 148 64 0.570
C2H2 Acetylene 4 Πg 612 434 -178 1.410
HCN+ hydrogen cyanide cation 1 Σ 3050 3457 407 0.882
HCN+ hydrogen cyanide cation 2 Σ 1800 2672 872 0.674
CH2I2 Diiodomethane 3 A1 704 473 -231 1.489
CH2I2 Diiodomethane 4 A1 285 117 -168 2.444
CH2I2 Diiodomethane 9 B2 738 578 -160 1.276
CHONH2 formamide 12 torsion A" 289 -259 -547 -1.117
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.304
CH3COOCH3 methyl acetate 27 torsion A" 110 64 -46 1.715
C10H8 naphthalene 12 Au 581 460 -121 1.264
C10H8 naphthalene 27 B2g 770 422 -348 1.827
C10H8 naphthalene 28 B2g 461 -191 -652 -2.412
C9H8 Indene 40 A" 690 533 -157 1.295
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 469 -226 1.483
C6H5CHO benzaldehyde 32 A" 688 504 -184 1.364
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 472 -215 1.456
C6H4O2 parabenzoquinone 17 B2g 241 180 -61 1.337
C6H4O2 parabenzoquinone 30 B3u 109 84 -25 1.296
CH3CH2CH2CH3 Butane 5 Ag 1442 414 -1028 3.480
CH3CH2CH2CH3 Butane 8 Ag 1151 824 -327 1.397
CH3CH2CH2CH3 Butane 36 Bu 271 2981 2710 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 194 -2766 15.277
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 246 -2714 12.053
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 652 -794 2.218
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 760 -684 1.899
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1451 725 0.500
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1452 822 0.434
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2981 2730 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2988 2786 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 115 -2895 26.254
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 748 -2262 4.023
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 974 -285 1.292
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3038 2275 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3059 2936 0.040
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.751
CH2ClCHO chloroacetaldehyde 15 torsion A 27 61 34 0.445
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.396
C6H5Cl chlorobenzene 18 B1 685 481 -203 1.423
CHSNH2 thioformamide 12 A" 393 165 -228 2.378
C3F6 hexafluoropropene 21 A" 60 37 -23 1.633
C5H8 Cyclopentene 18 torsion A' 254 163 -91 1.556
CH2NN diazomethane 6 B1 406 290 -116 1.400
NH2CN cyanamide 5 torsion A' 408 686 278 0.595
C4H6O2 2,3-Butanedione 21 torsion Bg 240 124 -116 1.936
C4H2 Diacetylene 7 Πg 482 -277 -759 -1.743
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1023 -368 1.359
C3H6O Oxetane 18 B1 90 48 -42 1.888
C3O2 Carbon suboxide 7 Πu 61 -64 -125 -0.947
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 470 -202 1.431
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 664 -2415 4.637
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
HCCBr bromoacetylene 5 Π 295 231 -64 1.275
HCCCl Chloroacetylene 5 Π 326 229 -97 1.426
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.336
C6H8 1,4-Cyclohexadiene 19 B1u 108 85 -23 1.277
CO+ carbon monoxide cation 1 Σ 2184 2616 432 0.835
C6H6 Benzvalene 10 A1 996 741 -255 1.345
H2CS- thioformaldehyde anion 4 B1 450 55 -395 8.250
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 258 -79 1.308
LiOH lithium hydroxide 3 Π 257 394 137 0.651
NaOH sodium hydroxide 3 torsion Π 300 229 -71 1.309
ZnS Zinc sulfide 1 Σ 455 351 -104 1.295
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.375
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 103 -68 1.668
CN Cyano radical 1 Σ 2042 2536 494 0.805
C2H Ethynyl radical 2 Σ 1841 2249 408 0.819
C2H Ethynyl radical 3 torsion Π 372 727 356 0.511
CH3 Methyl radical 2 torsion A2" 606 432 -175 1.405
CH2OH Hydroxymethyl radical 9 torsion A 234 442 208 0.530
HCCN cyanomethylene 5 Π 129 -411 -540 -0.314
CHCl2 dichloromethyl radical 4 A' 190 304 114 0.626
CH2Cl chloromethyl radical 4 B1 402 -146 -548 -2.745
C2Cl2 dichloroacetylene 4 Πg 333 180 -153 1.854
BF3+ boron trifluoride cation 5 B2 1791 3136 1345 0.571
N2 Nitrogen diatomic 1 Σg 2330 1590 -740 1.465
HN3+ Hydrazoic acid cation 2 A' 1850 2897 1047 0.639
NF3 Nitrogen trifluoride 1 A1 1032 662 -370 1.560
NF3 Nitrogen trifluoride 2 A1 647 1054 407 0.614
NF3 Nitrogen trifluoride 3 E 907 504 -403 1.799
NF3 Nitrogen trifluoride 4 E 492 989 497 0.498
CaBr2 Calcium dibromide 3 Πu 72 35 -37 2.043
CaF2 Calcium difluoride 2 A1 120 51 -69 2.338
HOCl+ hypochlorous acid cation 3 A' 830 1231 401 0.674
ZnCl Zinc monochloride 1 Σ 388 298 -89 1.299
O3 Ozone 3 B2 1042 1643 601 0.634
NO Nitric oxide 1 Σ 1876 2816 940 0.666
NO2 Nitrogen dioxide 3 B2 1618 3545 1927 0.456
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.457
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.692
VO Vanadium monoxide 1 Σ 1002 1630 628 0.615
Li2O dilithium oxide 3 Πu 112 83 -29 1.350
SiC2 Silicon dicarbide 3 B2 196 -151 -348 -1.298
C3 carbon trimer 3 Πu 63 103 40 0.614
S3 Sulfur trimer 2 A1 281 567 286 0.496
NI3 Nitrogen triiodide 3 E 354 546 192 0.648
SiH2D2 silane-d2 6 B1 2183 1543 -640 1.414
SiH2D2 silane-d2 8 B2 1601 2135 534 0.750
PO Phosphorus monoxide 1 Σ 1220 2488 1267 0.491
B4H10 Tetraborane(10) 11 A1 785 556 -229 1.413
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.482
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.670
B4H10 Tetraborane(10) 36 B2 236 346 110 0.682
Cl3- trichloride anion 2 Σu 327 183 -144 1.788
B5H9 pentaborane9 13 B1 240 591 351 0.406
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 473 -127 1.269
B5H9 pentaborane9 22 E 1409 1061 -348 1.328
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.645
OPCl Phosphorus oxychloride 3 A' 492 305 -187 1.613
H2OH2O water dimer 11 A" 108 162 54 0.666
H2POH Phosphinous acid 9 A" 375 263 -112 1.425
Mg2 Magnesium diatomic 1 Σg 48 15 -33 3.267
CHFCl Chlorofluoromethyl radical 6 A 540 400 -140 1.350
ZnCH3 Zinc monomethyl 6 E 315 615 300 0.512
H2CNCN cyanamide, methylene 3 A' 2208 2968 760 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2242 621 0.723
SNO Nitrogen oxide sulfide 1 A' 1527 513 -1014 2.978
ONNO NO dimer 3 A1 135 316 181 0.426
ONNO NO dimer 4 torsion A2 117 228 111 0.513
ONNO NO dimer 6 B2 429 693 264 0.619
ClONO chlorine nitrite 4 A' 406 585 179 0.693
ONONO Nitrosyl nitrite 9 B2 380 578 198 0.657
NSO sulfinyl amidogen 2 A' 1010 799 -211 1.264