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 MP3/6-31+G**
Calculated values were scaled by 0.9305.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 209 64 0.694
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.689
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.300
C4H10O Ethoxy ethane 20 A2 137 86 -51 1.587
CH3OH Methyl alcohol 12 torsion A" 200 298 98 0.670
C6H6 Benzene 8 B2g 703 502 -201 1.400
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 307 93 0.698
C2H4+ Ethylene cation 4 torsion Au 84 155 71 0.542
C2H2 Acetylene 4 Πg 612 465 -147 1.315
HCN+ hydrogen cyanide cation 1 Σ 3050 3502 452 0.871
HCN+ hydrogen cyanide cation 2 Σ 1800 2701 901 0.666
CHONH2 formamide 12 torsion A" 289 -131 -420 -2.198
CH3SCH3+ dimethyl sulfide cation 15 B1 172 129 -43 1.332
C2Br4 tetrabromoethene 7 B2g 464 934 470 0.497
C10H8 naphthalene 27 B2g 770 415 -355 1.856
C10H8 naphthalene 28 B2g 461 265 -196 1.736
C6H5CHO benzaldehyde 32 A" 688 502 -186 1.371
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 258 -429 2.658
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -472 -770 -0.631
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 373 -112 1.300
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 91 -31 1.339
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 69 -22 1.312
CH3CH2CH2CH3 Butane 5 Ag 1442 405 -1037 3.557
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.419
CH3CH2CH2CH3 Butane 36 Bu 271 2981 2710 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 183 -2777 16.186
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 240 -2720 12.318
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 632 -814 2.289
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 742 -702 1.945
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1436 710 0.506
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1439 809 0.438
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2979 2728 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2989 2787 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 131 -2879 23.039
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 739 -2271 4.074
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 956 -303 1.316
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3038 2275 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3061 2938 0.040
C3H6O 2-Propen-1-ol 24 A 188 104 -84 1.805
CHSNH2 thioformamide 12 A" 393 229 -164 1.716
C3F6 hexafluoropropene 21 A" 60 32 -28 1.849
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 97 -47 1.487
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 996 -395 1.396
C3H6O Oxetane 18 B1 90 -73 -163 -1.224
C3O2 Carbon suboxide 7 Πu 61 109 48 0.562
C6H4F2 1,4-difluorobenzene 16 B2g 692 491 -201 1.409
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 389 -143 1.369
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 383 -289 1.756
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 150 -283 2.883
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -236 -411 -0.742
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2417 4.649
HCCBr bromoacetylene 5 Π 295 425 130 0.695
HCCCl Chloroacetylene 5 Π 326 229 -97 1.424
P(CH3)3 trimethylphosphine 22 E 259 183 -76 1.418
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 259 -191 1.736
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 214 -68 1.319
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 164 -173 2.053
CN Cyano radical 1 Σ 2042 2485 443 0.822
C2H Ethynyl radical 3 torsion Π 372 726 354 0.512
CH3 Methyl radical 2 torsion A2" 606 444 -162 1.366
CH2OH Hydroxymethyl radical 8 torsion A 482 713 231 0.676
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.567
HCCN cyanomethylene 5 Π 129 -501 -630 -0.257
C6H6 Trimethylenecycopropane 10 A2" 212 155 -57 1.370
C6H6 Trimethylenecycopropane 20 E" 340 239 -101 1.425
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
CH2Cl chloromethyl radical 4 B1 402 -116 -518 -3.474
BF3+ boron trifluoride cation 5 B2 1791 3306 1516 0.542
HN3+ Hydrazoic acid cation 2 A' 1850 2833 983 0.653
NF3 Nitrogen trifluoride 1 A1 1032 627 -405 1.646
NF3 Nitrogen trifluoride 2 A1 647 1023 376 0.633
NF3 Nitrogen trifluoride 3 E 907 473 -434 1.918
NF3 Nitrogen trifluoride 4 E 492 960 468 0.512
O3 Ozone 3 B2 1042 1679 637 0.621
NO Nitric oxide 1 Σ 1876 2882 1006 0.651
NO2 Nitrogen dioxide 1 A1 1318 4653 3335 0.283
NO2 Nitrogen dioxide 3 B2 1618 11687 10069 0.138
AsSe Arsenic monoselenide 1 Σ 280 413 133 0.678
VO Vanadium monoxide 1 Σ 1002 1804 802 0.555
C3 carbon trimer 3 Πu 63 -91 -154 -0.700
SiP Silicon monophosphide 1 Σ 611 1012 401 0.604
S3 Sulfur trimer 2 A1 281 560 279 0.502
SiHF3 trifluorosilane 6 E 306 805 499 0.380
SiH2D2 silane-d2 6 B1 2183 1575 -608 1.386
SiH2D2 silane-d2 8 B2 1601 2180 579 0.735
PO Phosphorus monoxide 1 Σ 1220 2702 1482 0.452
ClOO chloroperoxy radical 2 A' 414 1001 587 0.413
ClOO chloroperoxy radical 3 A' 201 462 260 0.436
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.430
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.530
B4H10 Tetraborane(10) 19 A2 662 413 -249 1.602
B4H10 Tetraborane(10) 36 B2 236 353 117 0.668
B5H9 pentaborane9 13 B1 240 604 364 0.398
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 462 -138 1.298
B5H9 pentaborane9 22 E 1409 1066 -343 1.322
CaS Calcium sulfide 1 Σ 459 346 -113 1.326
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.638
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.647
H2OH2O water dimer 8 A' 103 155 52 0.666
H2OH2O water dimer 11 A" 108 160 52 0.673
H2OH2O water dimer 12 A" 88 132 44 0.666
H2POH Phosphinous acid 9 A" 375 258 -117 1.452
Mg2 Magnesium diatomic 1 Σg 48 27 -21 1.766
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.402
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2237 616 0.725
SNO Nitrogen oxide sulfide 3 A' 792 493 -299 1.607
ONNO NO dimer 3 A1 135 242 107 0.556
ONNO NO dimer 4 torsion A2 117 209 92 0.560
ClONO chlorine nitrite 4 A' 406 590 184 0.689
ONONO Nitrosyl nitrite 9 B2 380 547 167 0.694
NSO sulfinyl amidogen 2 A' 1010 746 -264 1.355