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" 200 327 127 0.611
C2H4+ Ethylene cation 4 torsion Au 84 154 70 0.546
HCN+ hydrogen cyanide cation 1 Σ 3050 3453 403 0.883
HCN+ hydrogen cyanide cation 2 Σ 1800 2676 876 0.673
CH2I2 Diiodomethane 3 A1 704 474 -230 1.485
CH2I2 Diiodomethane 4 A1 285 117 -168 2.437
CH2I2 Diiodomethane 7 B1 896 708 -188 1.266
CH2I2 Diiodomethane 9 B2 738 582 -156 1.269
CHONH2 formamide 12 torsion A" 289 -280 -569 -1.031
CH3SCH3+ dimethyl sulfide cation 15 B1 172 133 -39 1.296
C10H8 naphthalene 12 Au 581 447 -134 1.301
C10H8 naphthalene 27 B2g 770 418 -352 1.840
C10H8 naphthalene 28 B2g 461 -286 -747 -1.610
C9H8 Indene 40 A" 690 531 -159 1.299
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 466 -229 1.490
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 446 -241 1.539
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.517
CH3CH2CH2CH3 Butane 8 Ag 1151 824 -327 1.397
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 194 -2766 15.252
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 247 -2713 11.996
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 656 -790 2.204
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 766 -678 1.886
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1441 715 0.504
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1444 814 0.436
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2994 2743 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3001 2799 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 116 -2894 25.854
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 750 -2260 4.016
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 971 -288 1.297
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3049 2286 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3070 2947 0.040
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.713
CH2ClCHO chloroacetaldehyde 15 torsion A 27 68 41 0.399
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.395
CHSNH2 thioformamide 12 A" 393 91 -302 4.300
C3F6 hexafluoropropene 21 A" 60 37 -23 1.633
CH2NN diazomethane 6 B1 406 310 -96 1.312
NH2CN cyanamide 5 torsion A' 408 691 283 0.591
C4H2 Diacetylene 7 Πg 482 232 -250 2.078
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1023 -368 1.360
C3H6O Oxetane 18 B1 90 57 -33 1.569
C3O2 Carbon suboxide 7 Πu 61 -64 -125 -0.947
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 444 -228 1.515
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 666 -2413 4.624
HCCCl Chloroacetylene 5 Π 326 258 -68 1.262
P(CH3)3 trimethylphosphine 22 E 259 187 -72 1.385
CO+ carbon monoxide cation 1 Σ 2184 2616 432 0.835
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 81 -369 5.529
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 264 -73 1.277
ZnS Zinc sulfide 1 Σ 455 351 -104 1.295
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 330 -126 1.382
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 109 -62 1.575
CN Cyano radical 1 Σ 2042 2536 494 0.805
C2H Ethynyl radical 2 Σ 1841 2253 413 0.817
C2H Ethynyl radical 3 torsion Π 372 760 389 0.489
C2H+ Ethynyl cation 3 Π 550 788 239 0.697
CH3 Methyl radical 2 torsion A2" 606 409 -197 1.481
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.551
HCCN cyanomethylene 5 Π 129 -372 -501 -0.347
CHCl2 dichloromethyl radical 4 A' 190 304 114 0.625
CH2Cl chloromethyl radical 4 B1 402 -141 -543 -2.844
BF3+ boron trifluoride cation 5 B2 1791 3136 1345 0.571
HN3+ Hydrazoic acid cation 2 A' 1850 2902 1052 0.637
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
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
SiH2D2 silane-d2 6 B1 2183 1595 -588 1.369
SiH2D2 silane-d2 8 B2 1601 2207 606 0.725
PO Phosphorus monoxide 1 Σ 1220 2486 1266 0.491
B4H10 Tetraborane(10) 11 A1 785 544 -241 1.442
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.514
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.676
B4H10 Tetraborane(10) 36 B2 236 339 103 0.696
Cl3- trichloride anion 2 Σu 327 183 -144 1.788
B5H9 pentaborane9 13 B1 240 588 348 0.408
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 461 -139 1.301
B5H9 pentaborane9 22 E 1409 1064 -345 1.324
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.645
OPCl Phosphorus oxychloride 3 A' 492 305 -187 1.613
H2POH Phosphinous acid 9 A" 375 256 -119 1.467
Mg2 Magnesium diatomic 1 Σg 48 15 -33 3.247
CHFCl Chlorofluoromethyl radical 6 A 540 400 -140 1.348
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2243 622 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