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=FULL/6-31G(2df,p)
Calculated values were scaled by 0.9416.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 220 75 0.658
CH3OH Methyl alcohol 12 torsion A" 200 309 109 0.647
CHONH2 formamide 12 torsion A" 289 -71 -359 -4.083
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.531
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 35 Bu 964 2986 2022 0.323
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 195 -2765 15.164
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 248 -2712 11.930
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 669 -777 2.160
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 750 -694 1.926
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1440 714 0.504
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1441 811 0.437
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2976 2725 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2982 2780 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 111 -2899 27.127
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 737 -2273 4.082
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 952 -307 1.323
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3030 2267 0.252
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3050 2927 0.040
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1018 -373 1.367
C3H6O Oxetane 18 B1 90 -23 -112 -3.990
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 678 -2401 4.541
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 -126 -576 -3.580
CaO Calcium monoxide 1 Σ 723 558 -164 1.294
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.287
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 -164 -566 -2.458
GaF3 Gallium trifluoride 4 E' 192 95 -97 2.031
NF3 Nitrogen trifluoride 1 A1 1032 650 -382 1.589
NF3 Nitrogen trifluoride 2 A1 647 1049 402 0.617
NF3 Nitrogen trifluoride 3 E 907 493 -414 1.840
NF3 Nitrogen trifluoride 4 E 492 981 489 0.502
BeBr2 Beryllium bromide 3 Πu 207 341 134 0.607
BCl3+ Boron Trichloride cation 3 E' 1104 757 -347 1.459
AsSe Arsenic monoselenide 1 Σ 280 436 156 0.642
C3 carbon trimer 3 Πu 63 147 84 0.431
S3 Sulfur trimer 2 A1 281 590 309 0.477
SiHF3 trifluorosilane 6 E 306 809 503 0.378
SiH2D2 silane-d2 6 B1 2183 1570 -613 1.391
SiH2D2 silane-d2 8 B2 1601 2172 571 0.737
Br3- tribromide anion 2 Σu 214 158 -56 1.355
B4H10 Tetraborane(10) 11 A1 785 561 -224 1.400
B4H10 Tetraborane(10) 12 A1 559 237 -322 2.362
B4H10 Tetraborane(10) 19 A2 662 387 -275 1.712
B5H9 pentaborane9 13 B1 240 571 331 0.420
B5H9 pentaborane9 16 B2 1036 784 -252 1.321
B5H9 pentaborane9 22 E 1409 1058 -351 1.331
OPCl Phosphorus oxychloride 2 A' 308 493 185 0.624
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.644
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.381
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2223 602 0.729
SNO Nitrogen oxide sulfide 3 A' 792 482 -311 1.645
ONNO NO dimer 2 A1 239 364 125 0.657
ONNO NO dimer 3 A1 135 336 201 0.401
ONNO NO dimer 4 torsion A2 117 226 109 0.519
ONNO NO dimer 6 B2 429 706 277 0.608
BrOO Bromine dioxide 1 A' 1487 1143 -344 1.301