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/6-31G(2df,p)
Calculated values were scaled by 0.9455.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 214 69 0.679
CH3OH Methyl alcohol 12 torsion A" 200 307 107 0.652
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.281
CHONH2 formamide 12 torsion A" 289 -130 -419 -2.219
CH3CH2CH2CH3 Butane 5 Ag 1442 405 -1037 3.564
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.413
CH3CH2CH2CH3 Butane 36 Bu 271 2989 2718 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.453
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 245 -2715 12.104
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 655 -791 2.207
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 743 -701 1.944
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1433 707 0.507
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1437 807 0.439
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2979 2728 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2986 2784 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 109 -2901 27.580
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 733 -2277 4.107
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 946 -313 1.331
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3036 2273 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3056 2933 0.040
C3F6 hexafluoropropene 21 A" 60 38 -22 1.559
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1010 -381 1.377
C3H6O Oxetane 18 B1 90 -21 -110 -4.371
C3O2 Carbon suboxide 7 Πu 61 -18 -79 -3.383
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 676 -2403 4.552
C6H6 Benzvalene 10 A1 996 745 -251 1.337
H2CS- thioformaldehyde anion 4 B1 450 -151 -601 -2.983
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
CH2Cl chloromethyl radical 4 B1 402 -180 -582 -2.233
GaF3 Gallium trifluoride 4 E' 192 134 -58 1.434
NF3 Nitrogen trifluoride 1 A1 1032 649 -383 1.590
NF3 Nitrogen trifluoride 2 A1 647 1049 402 0.617
NF3 Nitrogen trifluoride 3 E 907 492 -415 1.842
NF3 Nitrogen trifluoride 4 E 492 979 487 0.502
BCl3+ Boron Trichloride cation 3 E' 1104 736 -367 1.499
AsSe Arsenic monoselenide 1 Σ 280 428 148 0.655
SiC2 Silicon dicarbide 3 B2 196 117 -79 1.680
C3 carbon trimer 3 Πu 63 135 72 0.470
SiP Silicon monophosphide 1 Σ 611 1496 885 0.409
S3 Sulfur trimer 2 A1 281 585 304 0.480
SiHF3 trifluorosilane 6 E 306 811 505 0.377
SiH2D2 silane-d2 6 B1 2183 1569 -614 1.392
SiH2D2 silane-d2 8 B2 1601 2170 569 0.738
Br3- tribromide anion 2 Σu 214 156 -58 1.370
B4H10 Tetraborane(10) 11 A1 785 545 -240 1.440
B4H10 Tetraborane(10) 12 A1 559 220 -339 2.538
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.674
B4H10 Tetraborane(10) 36 B2 236 341 105 0.692
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 779 -257 1.330
B5H9 pentaborane9 18 B2 600 461 -139 1.302
B5H9 pentaborane9 22 E 1409 1049 -360 1.343
OPCl Phosphorus oxychloride 2 A' 308 491 183 0.627
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.648
H2OH2O water dimer 12 A" 88 59 -29 1.500
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.386
H2CNCN cyanamide, methylene 3 A' 2208 2969 761 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2216 595 0.732
C2H3NO Nitrosoethylene 11 A' 490 326 -164 1.501
SNO Nitrogen oxide sulfide 1 A' 1527 485 -1042 3.146
ONNO NO dimer 2 A1 239 367 128 0.652
ONNO NO dimer 3 A1 135 335 201 0.401
ONNO NO dimer 4 torsion A2 117 224 107 0.523
ONNO NO dimer 6 B2 429 706 277 0.608
ZnCN Zinc monocyanide 3 Π 212 143 -69 1.479