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/TZVP
Calculated values were scaled by 0.9475.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 205 -57 1.277
C2Cl6 hexachloroethane 4 A1u 61 87 26 0.700
C2H2 Acetylene 4 Πg 612 327 -285 1.873
CH3CCH propyne 10 E 328 187 -141 1.753
CHONH2 formamide 12 torsion A" 289 -311 -600 -0.928
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 124 -51 1.416
CH3SCH3+ dimethyl sulfide cation 15 B1 172 127 -45 1.354
C6H4Cl2 1,2-dichlorobenzene 12 A2 975 737 -238 1.324
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 293 -402 2.369
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 106 -398 4.754
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -1404 -1556 -0.108
C6H4Cl2 1,2-dichlorobenzene 17 B1 940 698 -242 1.347
C6H4Cl2 1,2-dichlorobenzene 19 B1 435 294 -141 1.479
C6H5CHO benzaldehyde 27 A" 996 769 -227 1.296
C6H5CHO benzaldehyde 28 A" 978 738 -240 1.326
C6H5CHO benzaldehyde 29 A" 918 706 -212 1.301
C6H5CHO benzaldehyde 30 A" 852 658 -194 1.295
C6H5CHO benzaldehyde 32 A" 688 191 -497 3.595
C6H5CHO benzaldehyde 33 A" 450 166 -284 2.705
C6H5CHO benzaldehyde 34 A" 400 89 -311 4.488
C6H5CHO benzaldehyde 35 A" 217 -101 -318 -2.139
C6H5CHO benzaldehyde 36 torsion A" 111 -1536 -1647 -0.072
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 714 -237 1.332
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 265 -140 1.526
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 266 -421 2.582
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1269 -1567 -0.235
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 338 -147 1.437
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 87 -35 1.395
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.533
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 2968 2697 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 189 -2771 15.656
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 240 -2720 12.309
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 634 -812 2.281
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 739 -705 1.954
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1433 707 0.507
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1438 808 0.438
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2981 2730 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2990 2788 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.977
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 746 -2264 4.036
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 954 -305 1.319
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3039 2276 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3063 2940 0.040
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.645
C4H5N Pyrrole 10 A2 864 666 -198 1.297
C4H5N Pyrrole 12 A2 614 30 -584 20.398
C4H5N Pyrrole 16 B1 475 179 -295 2.646
CHSNH2 thioformamide 12 A" 393 -129 -522 -3.047
C3F6 hexafluoropropene 21 A" 60 34 -26 1.753
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 78 -66 1.852
C4H4Se selenophene 9 A2 915 720 -195 1.271
C4H4Se selenophene 11 A2 535 383 -152 1.398
CH2N4 1H-Tetrazole 15 A" 578 442 -136 1.307
C4H2 Diacetylene 7 Πg 482 333 -149 1.448
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1003 -388 1.387
C3H6O Oxetane 18 B1 90 -41 -131 -2.174
C3O2 Carbon suboxide 7 Πu 61 -136 -197 -0.449
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2416 4.648
HCCCl Chloroacetylene 5 Π 326 248 -78 1.314
P(CH3)3 trimethylphosphine 22 E 259 171 -88 1.518
C6H6 Benzvalene 10 A1 996 745 -251 1.336
CH3PHCH3 dimethylphosphine 24 A" 184 130 -54 1.414
H2CS- thioformaldehyde anion 4 B1 450 98 -352 4.588
CH2CHSH Ethenethiol 13 A" 972 755 -217 1.288
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 214 -123 1.571
CaO Calcium monoxide 1 Σ 723 497 -226 1.454
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
C3H5 Allyl radical 11 B1 802 611 -191 1.313
CNN Diazocarbene 3 Π 396 300 -96 1.321
CH2OH Hydroxymethyl radical 9 torsion A 234 419 185 0.558
HCCN cyanomethylene 5 Π 129 -512 -641 -0.252
C6H6 Trimethylenecycopropane 10 A2" 212 124 -88 1.710
C6H6 Trimethylenecycopropane 20 E" 340 141 -199 2.405
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
CH2Cl chloromethyl radical 4 B1 402 -152 -554 -2.646
BF3+ boron trifluoride cation 5 B2 1791 795 -996 2.254
MgF2 Magnesium fluoride 3 Πu 165 129 -36 1.279
NF3 Nitrogen trifluoride 1 A1 1032 638 -394 1.619
NF3 Nitrogen trifluoride 2 A1 647 1019 372 0.635
NF3 Nitrogen trifluoride 3 E 907 486 -421 1.865
NF3 Nitrogen trifluoride 4 E 492 935 443 0.526
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.543
OClO- Chlorine dioxide anion 2 A1 418 324 -94 1.290
BCl3+ Boron Trichloride cation 3 E' 1104 731 -373 1.509
C3O Tricarbon monoxide 5 Π 109 -108 -217 -1.012
Li2O dilithium oxide 3 Πu 112 77 -35 1.455
SiC2 Silicon dicarbide 3 B2 196 -149 -345 -1.318
C3 carbon trimer 3 Πu 63 -183 -246 -0.347
C4 Carbon tetramer 4 Πg 323 -178 -501 -1.817
S3 Sulfur trimer 2 A1 281 563 282 0.499
SiHF3 trifluorosilane 6 E 306 789 483 0.388
SiH2D2 silane-d2 6 B1 2183 1558 -625 1.401
SiH2D2 silane-d2 8 B2 1601 2156 555 0.743
BH2NH2 Boranamine 8 B1 670 519 -151 1.291
GeF Germanium monofluoride 1 Σ 809 626 -183 1.293
C5H6N+ Pyridinium 19 B1 667 380 -287 1.755
B4H10 Tetraborane(10) 11 A1 785 541 -244 1.452
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.484
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.658
B4H10 Tetraborane(10) 36 B2 236 340 104 0.694
Cl3- trichloride anion 2 Σu 327 214 -113 1.525
B5H9 pentaborane9 13 B1 240 591 351 0.406
B5H9 pentaborane9 16 B2 1036 782 -254 1.324
B5H9 pentaborane9 18 B2 600 463 -137 1.296
B5H9 pentaborane9 22 E 1409 1067 -342 1.320
CaS Calcium sulfide 1 Σ 459 307 -151 1.493
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.640
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.663
H2OH2O water dimer 8 A' 103 155 52 0.666
F3- trifluoride anion 2 Σu 550 370 -180 1.487
H2POH Phosphinous acid 9 A" 375 252 -123 1.489
Mg2 Magnesium diatomic 1 Σg 48 11 -37 4.472
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2214 593 0.732
SNO Nitrogen oxide sulfide 3 A' 792 490 -302 1.615
ONNO NO dimer 2 A1 239 347 107 0.690
ONNO NO dimer 3 A1 135 305 171 0.441
ONNO NO dimer 4 torsion A2 117 188 71 0.623
ONNO NO dimer 6 B2 429 699 270 0.614