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/TZVP
Calculated values were scaled by 0.9352.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 309 109 0.648
C2H4 Ethylene 7 B2g 940 727 -213 1.293
C2H2 Acetylene 4 Πg 612 340 -272 1.802
HCN+ hydrogen cyanide cation 2 Σ 1800 2650 850 0.679
CH3CCH propyne 10 E 328 164 -164 1.999
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 121 -54 1.450
CH3SCH3+ dimethyl sulfide cation 15 B1 172 126 -46 1.370
C10H8 naphthalene 10 Au 970 691 -279 1.403
C10H8 naphthalene 11 Au 841 600 -241 1.402
C10H8 naphthalene 12 Au 581 135 -446 4.302
C10H8 naphthalene 13 Au 195 -1362 -1557 -0.143
C10H8 naphthalene 14 B1g 943 671 -272 1.405
C10H8 naphthalene 16 B1g 386 -121 -507 -3.184
C10H8 naphthalene 25 B2g 980 722 -258 1.358
C10H8 naphthalene 26 B2g 876 588 -288 1.490
C10H8 naphthalene 27 B2g 770 -522 -1292 -1.476
C10H8 naphthalene 28 B2g 461 -2216 -2677 -0.208
C10H8 naphthalene 45 B3u 958 698 -260 1.373
C10H8 naphthalene 46 B3u 782 565 -217 1.383
C10H8 naphthalene 47 B3u 476 119 -357 3.999
C10H8 naphthalene 48 B3u 176 -457 -633 -0.385
C6H5CHO benzaldehyde 27 A" 996 752 -244 1.325
C6H5CHO benzaldehyde 28 A" 978 714 -264 1.369
C6H5CHO benzaldehyde 29 A" 918 678 -240 1.354
C6H5CHO benzaldehyde 30 A" 852 620 -232 1.373
C6H5CHO benzaldehyde 32 A" 688 183 -505 3.764
C6H5CHO benzaldehyde 33 A" 450 83 -367 5.403
C6H5CHO benzaldehyde 34 A" 400 -80 -480 -5.030
C6H5CHO benzaldehyde 35 A" 217 -232 -449 -0.937
C6H5CHO benzaldehyde 36 torsion A" 111 -1620 -1731 -0.069
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 667 -284 1.425
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 198 -207 2.041
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 258 -429 2.663
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1362 -1660 -0.219
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 293 -192 1.656
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 84 -38 1.457
CH3CH2CH2CH3 Butane 5 Ag 1442 404 -1038 3.569
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.423
CH3CH2CH2CH3 Butane 30 Bu 1461 2883 1422 0.507
CH3CH2CH2CH3 Butane 36 Bu 271 2957 2686 0.092
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 187 -2773 15.792
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 238 -2722 12.415
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 630 -816 2.296
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 735 -709 1.965
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1420 694 0.511
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1425 795 0.442
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2969 2718 0.085
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2978 2776 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.281
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 740 -2270 4.065
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 945 -314 1.332
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3026 2263 0.252
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3049 2926 0.040
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.649
C4H5N Pyrrole 10 A2 864 651 -213 1.328
C4H5N Pyrrole 12 A2 614 -264 -878 -2.327
C4H5N Pyrrole 16 B1 475 142 -333 3.354
CHSNH2 thioformamide 12 A" 393 -163 -556 -2.404
C3F6 hexafluoropropene 21 A" 60 33 -27 1.795
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 67 -77 2.164
C4H4Se selenophene 9 A2 915 685 -230 1.336
C4H4Se selenophene 11 A2 535 318 -217 1.685
C3H4N2 1H-Imidazole 21 A" 539 253 -286 2.130
CH2N4 1H-Tetrazole 15 A" 578 443 -135 1.303
C4H2 Diacetylene 7 Πg 482 278 -204 1.735
C4H2 Diacetylene 9 Πu 231 176 -55 1.313
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 997 -394 1.395
C3H6O Oxetane 18 B1 90 -40 -130 -2.243
C3O2 Carbon suboxide 7 Πu 61 -169 -230 -0.361
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 336 -196 1.583
C6H4Cl2 1,3-dichlorobenzene 14 A2 212 154 -58 1.376
C6H4Cl2 1,3-dichlorobenzene 15 B1 964 731 -233 1.318
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 240 -432 2.795
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 141 -292 3.069
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -1340 -1515 -0.131
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 650 -2428 4.734
HCCCl Chloroacetylene 5 Π 326 217 -109 1.505
P(CH3)3 trimethylphosphine 22 E 259 168 -91 1.537
C6H6 Benzvalene 10 A1 996 739 -257 1.348
CH3PHCH3 dimethylphosphine 24 A" 184 128 -56 1.432
H2CS- thioformaldehyde anion 4 B1 450 127 -323 3.542
CH2CHSH Ethenethiol 13 A" 972 718 -254 1.353
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 186 -151 1.809
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 110 -66 1.601
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.285
CN Cyano radical 1 Σ 2042 2512 470 0.813
C2H Ethynyl radical 2 Σ 1841 2256 416 0.816
C2H Ethynyl radical 3 torsion Π 372 704 333 0.528
CH3 Methyl radical 2 torsion A2" 606 431 -175 1.407
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.567
HCCN cyanomethylene 5 Π 129 -511 -640 -0.252
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 -195 -597 -2.057
BF3+ boron trifluoride cation 5 B2 1791 3129 1338 0.572
HN3+ Hydrazoic acid cation 2 A' 1850 2829 979 0.654
CaBr2 Calcium dibromide 3 Πu 72 46 -26 1.552
HOCl+ hypochlorous acid cation 3 A' 830 1197 367 0.694
O3 Ozone 3 B2 1042 1622 580 0.643
NO Nitric oxide 1 Σ 1876 2638 762 0.711
NO2 Nitrogen dioxide 3 B2 1618 2435 817 0.664
N2O4 Dinitrogen tetroxide 4 torsion Au 82 49 -33 1.671
C3O Tricarbon monoxide 5 Π 109 -136 -245 -0.802
AsSe Arsenic monoselenide 1 Σ 280 407 127 0.689
VO Vanadium monoxide 1 Σ 1002 1892 891 0.529
C3 carbon trimer 3 Πu 63 -188 -252 -0.337
C4 Carbon tetramer 4 Πg 323 71 -252 4.551
S3 Sulfur trimer 2 A1 281 555 274 0.507
SiH2D2 silane-d2 6 B1 2183 1556 -627 1.403
SiH2D2 silane-d2 8 B2 1601 2153 552 0.744
PO Phosphorus monoxide 1 Σ 1220 2270 1050 0.537
BH2NH2 Boranamine 8 B1 670 501 -169 1.337
C5H6N+ Pyridinium 19 B1 667 359 -308 1.858
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.457
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.532
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.670
B4H10 Tetraborane(10) 36 B2 236 341 105 0.693
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 772 -264 1.342
B5H9 pentaborane9 18 B2 600 456 -144 1.316
B5H9 pentaborane9 22 E 1409 1053 -356 1.338
CaS Calcium sulfide 1 Σ 459 303 -156 1.515
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.641
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.653
H2OH2O water dimer 8 A' 103 155 52 0.663
H2POH Phosphinous acid 9 A" 375 253 -122 1.483
Mg2 Magnesium diatomic 1 Σg 48 10 -38 4.670
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.381
H2CNCN cyanamide, methylene 3 A' 2208 2952 744 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2263 642 0.716
SNO Nitrogen oxide sulfide 3 A' 792 494 -298 1.603
ONNO NO dimer 3 A1 135 248 113 0.543
ONNO NO dimer 4 torsion A2 117 207 90 0.565
ONNO NO dimer 6 B2 429 631 202 0.680
ClONO chlorine nitrite 4 A' 406 592 186 0.686
ONONO Nitrosyl nitrite 9 B2 380 552 172 0.688
NSO sulfinyl amidogen 2 A' 1010 709 -301 1.425