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 CCSD/6-311G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 341 141 0.586
C2Cl6 hexachloroethane 4 A1u 61 94 33 0.646
CH2I2 Diiodomethane 3 A1 704 492 -212 1.432
CH2I2 Diiodomethane 4 A1 285 122 -163 2.344
CH2I2 Diiodomethane 7 B1 896 739 -157 1.213
CH2I2 Diiodomethane 9 B2 738 599 -139 1.232
CH3SCH3+ dimethyl sulfide cation 15 B1 172 137 -35 1.254
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 202 -2758 14.654
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 257 -2703 11.530
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 676 -770 2.139
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 790 -654 1.828
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1507 781 0.482
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1510 880 0.417
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3130 2879 0.080
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3137 2935 0.064
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 121 -2889 24.845
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 784 -2226 3.839
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 1014 -245 1.242
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3187 2424 0.239
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3209 3086 0.038
CHSNH2 thioformamide 12 A" 393 66 -327 5.955
C3F6 hexafluoropropene 21 A" 60 38 -22 1.564
C3O2 Carbon suboxide 7 Πu 61 -60 -121 -1.011
H2CS- thioformaldehyde anion 4 B1 450 -71 -521 -6.367
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 268 -69 1.258
HOCO Hydrocarboxyl radical 1 A' 3316 3745 429 0.885
CH2Cl chloromethyl radical 4 B1 402 -136 -538 -2.964
NF3 Nitrogen trifluoride 1 A1 1032 682 -350 1.514
NF3 Nitrogen trifluoride 2 A1 647 1089 442 0.594
NF3 Nitrogen trifluoride 3 E 907 520 -387 1.746
NF3 Nitrogen trifluoride 4 E 492 1008 516 0.488
CaBr2 Calcium dibromide 3 Πu 72 36 -36 1.982
OClO- Chlorine dioxide anion 2 A1 418 334 -84 1.252
BCl3+ Boron Trichloride cation 3 E' 1104 795 -309 1.388
SiC2 Silicon dicarbide 3 B2 196 -68 -264 -2.887
S3 Sulfur trimer 2 A1 281 580 299 0.484
SiHF3 trifluorosilane 6 E 306 878 572 0.348
SiH2D2 silane-d2 6 B1 2183 1665 -518 1.311
SiH2D2 silane-d2 8 B2 1601 2303 702 0.695
Br3- tribromide anion 2 Σu 214 171 -43 1.255
OPCl Phosphorus oxychloride 2 A' 308 496 188 0.621
OPCl Phosphorus oxychloride 3 A' 492 316 -176 1.557
CHFCl Chlorofluoromethyl radical 6 A 540 417 -123 1.296
H2CNCN cyanamide, methylene 3 A' 2208 3111 903 0.710
H2CNCN cyanamide, methylene 4 A' 1621 2321 700 0.699
C2H3NO Nitrosoethylene 11 A' 490 351 -139 1.398
SNO Nitrogen oxide sulfide 1 A' 1527 526 -1001 2.902
ONNO NO dimer 2 A1 239 346 106 0.692
ONNO NO dimer 3 A1 135 327 192 0.412
ONNO NO dimer 4 torsion A2 117 230 113 0.508
ONNO NO dimer 6 B2 429 717 288 0.598