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(T)/cc-pVTZ
Calculated values were scaled by 0.9748.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 300 100 0.667
C2Cl6 hexachloroethane 6 A2u 372 782 410 0.476
C2Cl6 hexachloroethane 8 Eg 340 854 514 0.398
C2Cl6 hexachloroethane 9 Eg 223 335 112 0.666
C2H4+ Ethylene cation 4 torsion Au 84 -298 -382 -0.282
CHONH2 formamide 12 torsion A" 289 -130 -419 -2.219
CH3SCH3+ dimethyl sulfide cation 15 B1 172 -105 -277 -1.646
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.507
CH3CH2CH2CH3 Butane 8 Ag 1151 828 -323 1.391
CH3CH2CH2CH3 Butane 36 Bu 271 3027 2756 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 189 -2771 15.692
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.123
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 647 -799 2.233
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 740 -704 1.951
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1449 723 0.501
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1457 827 0.432
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3028 2777 0.083
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3039 2837 0.066
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 111 -2899 26.998
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 745 -2265 4.042
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 954 -305 1.320
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3084 2321 0.247
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3109 2986 0.040
CH2ClCHO chloroacetaldehyde 15 A" 59 153 94 0.385
CHSNH2 thioformamide 12 A" 393 259 -134 1.518
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1024 -367 1.359
CH2CCH2 allene 1 A1 3015 1054 -1961 2.862
CH2CCH2 allene 8 E 3086 1450 -1636 2.128
C3H6O Oxetane 18 B1 90 -50 -140 -1.783
C3O2 Carbon suboxide 7 Πu 61 -32 -93 -1.907
HCNO fulminic acid 5 torsion Π 224 -204 -428 -1.101
CBr4 Carbon tetrabromide 3 T2 672 268 -404 2.508
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2405 4.566
H2CS- thioformaldehyde anion 4 B1 450 163 -287 2.762
CFCl2 dichlorofluoromethyl radical 2 A' 747 606 -141 1.234
CH3 Methyl radical 2 torsion A2" 606 484 -122 1.252
CH2OH Hydroxymethyl radical 9 torsion A 234 420 186 0.557
HCCN cyanomethylene 5 Π 129 -379 -508 -0.340
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.645
CH2Cl chloromethyl radical 4 B1 402 89 -313 4.537
BF3+ boron trifluoride cation 5 B2 1791 660 -1131 2.714
NF3 Nitrogen trifluoride 1 A1 1032 644 -388 1.604
NF3 Nitrogen trifluoride 2 A1 647 1036 389 0.624
NF3 Nitrogen trifluoride 3 E 907 489 -418 1.854
NF3 Nitrogen trifluoride 4 E 492 925 433 0.532
CaBr2 Calcium dibromide 3 Πu 72 36 -36 2.001
NO2 Nitrogen dioxide 1 A1 1318 2626 1308 0.502
NO2 Nitrogen dioxide 2 A1 750 2397 1647 0.313
NO2 Nitrogen dioxide 3 B2 1618 2859 1241 0.566
BCl3+ Boron Trichloride cation 3 E' 1104 611 -492 1.806
N2O3 Dinitrogen trioxide 9 torsion A" 63 143 80 0.440
SF5 Sulfur pentafluoride 7 E 818 545 -273 1.500
SiC2 Silicon dicarbide 3 B2 196 135 -61 1.455
S3 Sulfur trimer 2 A1 281 564 283 0.498
SiH3Cl chlorosilane 5 E 954 2224 1270 0.429
SiH2D2 silane-d2 6 B1 2183 1592 -591 1.371
SiH2D2 silane-d2 8 B2 1601 2201 600 0.727
SF5Cl sulfur chloropentafluoride 3 A1 603 394 -209 1.530
SF5Cl sulfur chloropentafluoride 8 E 909 629 -280 1.446
N(SiH3)3 trisilylamine 18 E' 190 930 740 0.204
B4H10 Tetraborane(10) 10 A1 827 667 -160 1.240
B4H10 Tetraborane(10) 11 A1 785 561 -224 1.398
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.530
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.651
B4H10 Tetraborane(10) 36 B2 236 346 110 0.681
OPCl Phosphorus oxychloride 2 A' 308 492 184 0.625
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.643
H2POH Phosphinous acid 9 A" 375 262 -113 1.433
CHFCl Chlorofluoromethyl radical 6 A 540 398 -142 1.356
H2CNCN cyanamide, methylene 3 A' 2208 3013 805 0.733
H2CNCN cyanamide, methylene 4 A' 1621 2191 570 0.740
SNO Nitrogen oxide sulfide 1 A' 1527 501 -1027 3.050
ONNO NO dimer 3 A1 135 211 77 0.637
ONNO NO dimer 4 torsion A2 117 203 86 0.575