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/aug-cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 312 112 0.641
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.307
C2H2 Acetylene 4 Πg 612 445 -167 1.374
CHONH2 formamide 12 torsion A" 289 70 -219 4.154
CH3SCH3+ dimethyl sulfide cation 15 B1 172 143 -29 1.201
CH3CH2CH2CH3 Butane 5 Ag 1442 426 -1016 3.383
CH3CH2CH2CH3 Butane 8 Ag 1151 851 -300 1.353
CH3CH2CH2CH3 Butane 36 Bu 271 3114 2843 0.087
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 197 -2763 14.995
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 252 -2708 11.732
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 662 -784 2.185
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 757 -687 1.907
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1477 751 0.491
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1485 855 0.424
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3121 2870 0.080
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3130 2928 0.065
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.384
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 763 -2247 3.946
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 982 -277 1.281
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3185 2422 0.240
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3207 3084 0.038
C3H6O 2-Propen-1-ol 24 A 188 111 -78 1.702
C3F6 hexafluoropropene 21 A" 60 42 -18 1.440
C4H2 Diacetylene 7 Πg 482 -600 -1082 -0.804
C4H2 Diacetylene 9 Πu 231 163 -68 1.414
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1043 -348 1.333
C3H6O Oxetane 18 B1 90 -64 -154 -1.405
C3O2 Carbon suboxide 7 Πu 61 -121 -182 -0.503
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 688 -2391 4.476
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.281
C6H6 Benzvalene 10 A1 996 768 -228 1.297
H2CS- thioformaldehyde anion 4 B1 450 262 -188 1.719
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 278 -59 1.210
LiOH lithium hydroxide 3 Π 257 405 149 0.633
SiF2+ Silicon difluoride cation 2 A1 350 288 -62 1.217
C2H Ethynyl radical 3 torsion Π 372 298 -73 1.246
CH3 Methyl radical 2 torsion A2" 606 500 -107 1.213
CH2OH Hydroxymethyl radical 9 torsion A 234 426 192 0.550
HCCN cyanomethylene 5 Π 129 -483 -612 -0.267
CHCl2 dichloromethyl radical 4 A' 190 303 113 0.628
CH2Cl chloromethyl radical 4 B1 402 -137 -539 -2.945
BF3+ boron trifluoride cation 5 B2 1791 774 -1017 2.315
NF3 Nitrogen trifluoride 1 A1 1032 655 -377 1.576
NF3 Nitrogen trifluoride 2 A1 647 1051 404 0.615
NF3 Nitrogen trifluoride 3 E 907 498 -409 1.820
NF3 Nitrogen trifluoride 4 E 492 954 462 0.516
OClO- Chlorine dioxide anion 2 A1 418 342 -76 1.221
NO2 Nitrogen dioxide 3 B2 1618 3399 1781 0.476
BCl3+ Boron Trichloride cation 3 E' 1104 778 -326 1.419
C3O Tricarbon monoxide 5 Π 109 -81 -190 -1.340
AsSe Arsenic monoselenide 1 Σ 280 403 123 0.695
Li2O dilithium oxide 3 Πu 112 207 95 0.539
SiC2 Silicon dicarbide 3 B2 196 -183 -379 -1.073
C3 carbon trimer 3 Πu 63 -188 -252 -0.337
SiP Silicon monophosphide 1 Σ 611 1111 500 0.550
C4 Carbon tetramer 4 Πg 323 -150 -473 -2.160
S3 Sulfur trimer 2 A1 281 589 308 0.477
SiH2D2 silane-d2 6 B1 2183 1635 -548 1.335
SiH2D2 silane-d2 8 B2 1601 2262 661 0.708
Br3- tribromide anion 2 Σu 214 169 -45 1.266
NH4 Ammonium radical 1 A1 2552 3056 504 0.835
GeF Germanium monofluoride 1 Σ 809 656 -153 1.234
B4H10 Tetraborane(10) 10 A1 827 687 -140 1.204
B4H10 Tetraborane(10) 11 A1 785 563 -222 1.394
B4H10 Tetraborane(10) 12 A1 559 231 -328 2.422
B4H10 Tetraborane(10) 19 A2 662 402 -260 1.647
B4H10 Tetraborane(10) 36 B2 236 344 108 0.687
Cl3- trichloride anion 2 Σu 327 228 -99 1.431
B5H9 pentaborane9 13 B1 240 616 376 0.390
B5H9 pentaborane9 16 B2 1036 802 -234 1.293
B5H9 pentaborane9 18 B2 600 478 -122 1.256
B5H9 pentaborane9 22 E 1409 1095 -314 1.287
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.631
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.648
H2OH2O water dimer 12 A" 88 129 41 0.681
F3- trifluoride anion 2 Σu 550 393 -157 1.400
H2POH Phosphinous acid 9 A" 375 254 -121 1.477
Mg2 Magnesium diatomic 1 Σg 48 23 -25 2.053
CHFCl Chlorofluoromethyl radical 6 A 540 406 -134 1.331
H2CNCN cyanamide, methylene 3 A' 2208 3112 904 0.709
H2CNCN cyanamide, methylene 4 A' 1621 2294 673 0.707
SNO Nitrogen oxide sulfide 3 A' 792 509 -283 1.557
ONNO NO dimer 2 A1 239 376 137 0.636
ONNO NO dimer 3 A1 135 323 189 0.416
ONNO NO dimer 4 torsion A2 117 222 105 0.526
ONNO NO dimer 6 B2 429 724 295 0.593