return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 QCISD/TZVP
Calculated values were scaled by 0.9553.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 314 114 0.638
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.285
C2H2 Acetylene 4 Πg 612 302 -310 2.027
CH3CCH propyne 10 E 328 152 -176 2.163
CHONH2 formamide 12 torsion A" 289 -319 -608 -0.904
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 125 -50 1.402
CH3SCH3+ dimethyl sulfide cation 15 B1 172 127 -45 1.352
C9H8 Indene 36 A" 917 699 -219 1.313
C9H8 Indene 37 A" 854 677 -177 1.262
C9H8 Indene 40 A" 690 335 -355 2.058
C9H8 Indene 41 A" 549 204 -344 2.683
C9H8 Indene 42 A" 415 165 -249 2.509
C9H8 Indene 43 A" 388 148 -240 2.618
C9H8 Indene 44 A" 206 -160 -367 -1.285
C9H8 Indene 45 A" 189 -1229 -1418 -0.154
C6H4Cl2 1,2-dichlorobenzene 12 A2 975 733 -242 1.330
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 263 -432 2.642
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 102 -402 4.941
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -1436 -1588 -0.106
C6H4Cl2 1,2-dichlorobenzene 17 B1 940 695 -245 1.353
C6H4Cl2 1,2-dichlorobenzene 19 B1 435 275 -160 1.583
C6H4Cl2 1,2-dichlorobenzene 20 B1 239 182 -57 1.310
C6H5CHO benzaldehyde 27 A" 996 772 -224 1.291
C6H5CHO benzaldehyde 28 A" 978 739 -239 1.323
C6H5CHO benzaldehyde 29 A" 918 708 -210 1.296
C6H5CHO benzaldehyde 30 A" 852 660 -192 1.291
C6H5CHO benzaldehyde 32 A" 688 191 -497 3.593
C6H5CHO benzaldehyde 33 A" 450 163 -287 2.759
C6H5CHO benzaldehyde 34 A" 400 89 -311 4.483
C6H5CHO benzaldehyde 35 A" 217 -132 -349 -1.643
C6H5CHO benzaldehyde 36 torsion A" 111 -1540 -1651 -0.072
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 699 -252 1.360
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 245 -160 1.653
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 262 -425 2.619
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1308 -1606 -0.228
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 316 -169 1.535
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 87 -35 1.401
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.509
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 2990 2719 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 190 -2770 15.551
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.269
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 633 -813 2.284
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 739 -705 1.953
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1445 719 0.503
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1449 819 0.435
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3003 2752 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3012 2810 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.908
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 753 -2257 3.999
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 961 -298 1.310
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3061 2298 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3085 2962 0.040
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.629
C4H5N Pyrrole 10 A2 864 668 -196 1.293
C4H5N Pyrrole 12 A2 614 -79 -693 -7.745
C4H5N Pyrrole 16 B1 475 156 -319 3.046
CHSNH2 thioformamide 12 A" 393 -159 -552 -2.475
C3F6 hexafluoropropene 21 A" 60 34 -26 1.773
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 74 -70 1.934
C4H4Se selenophene 9 A2 915 706 -209 1.297
C4H4Se selenophene 11 A2 535 355 -180 1.508
C3H4N2 1H-Imidazole 21 A" 539 263 -276 2.046
CH2N4 1H-Tetrazole 15 A" 578 433 -145 1.335
C4H2 Diacetylene 7 Πg 482 286 -196 1.685
C4H2 Diacetylene 9 Πu 231 176 -55 1.311
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.382
C3H6O Oxetane 18 B1 90 -50 -140 -1.790
C3O2 Carbon suboxide 7 Πu 61 -155 -216 -0.393
HCNO fulminic acid 5 torsion Π 224 107 -117 2.098
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 358 -174 1.488
C6H4Cl2 1,3-dichlorobenzene 14 A2 212 165 -47 1.287
C6H4Cl2 1,3-dichlorobenzene 15 B1 964 749 -215 1.288
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 273 -399 2.464
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 147 -286 2.943
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -1287 -1462 -0.136
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2420 4.671
HCCBr bromoacetylene 5 Π 295 229 -66 1.288
HCCCl Chloroacetylene 5 Π 326 203 -123 1.608
P(CH3)3 trimethylphosphine 22 E 259 172 -87 1.505
C6H6 Benzvalene 10 A1 996 749 -247 1.329
CH3PHCH3 dimethylphosphine 24 A" 184 131 -53 1.404
H2CS- thioformaldehyde anion 4 B1 450 46 -404 9.785
CH2CHSH Ethenethiol 13 A" 972 750 -222 1.297
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 184 -153 1.836
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 116 -60 1.518
CaO Calcium monoxide 1 Σ 723 520 -202 1.389
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.295
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 290 -166 1.572
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 82 -89 2.094
C3H5 Allyl radical 11 B1 802 606 -196 1.323
C2H- Ethynyl anion 3 Π 505 398 -107 1.270
CH3 Methyl radical 2 torsion A2" 606 447 -160 1.357
CNN Diazocarbene 3 Π 396 294 -102 1.347
CH2OH Hydroxymethyl radical 9 torsion A 234 424 190 0.551
HCCN cyanomethylene 5 Π 129 -529 -657 -0.244
C6H6 Trimethylenecycopropane 10 A2" 212 120 -92 1.771
C6H6 Trimethylenecycopropane 20 E" 340 130 -210 2.609
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.647
CH2Cl chloromethyl radical 4 B1 402 -176 -578 -2.279
BF3+ boron trifluoride cation 5 B2 1791 424 -1367 4.222
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.287
NF3 Nitrogen trifluoride 1 A1 1032 635 -397 1.625
NF3 Nitrogen trifluoride 2 A1 647 1014 367 0.638
NF3 Nitrogen trifluoride 3 E 907 484 -423 1.873
NF3 Nitrogen trifluoride 4 E 492 926 434 0.531
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.519
OClO- Chlorine dioxide anion 2 A1 418 316 -102 1.324
BCl3+ Boron Trichloride cation 3 E' 1104 677 -427 1.630
N2O4 Dinitrogen tetroxide 4 torsion Au 82 58 -24 1.407
C3O Tricarbon monoxide 5 Π 109 -118 -227 -0.924
NaO2 Sodium superoxide 3 B2 333 246 -87 1.353
Li2O dilithium oxide 3 Πu 112 62 -49 1.788
SiC2 Silicon dicarbide 3 B2 196 -131 -328 -1.496
C3 carbon trimer 3 Πu 63 -194 -258 -0.326
TiO Titanium monoxide 1 Σ 1000 4710 3710 0.212
SiP Silicon monophosphide 1 Σ 611 1226 615 0.498
C4 Carbon tetramer 4 Πg 323 -240 -563 -1.347
C4 Carbon tetramer 5 Πu 160 113 -47 1.422
SiH2D2 silane-d2 6 B1 2183 1574 -609 1.387
SiH2D2 silane-d2 8 B2 1601 2177 576 0.735
BH2NH2 Boranamine 8 B1 670 517 -153 1.296
GeF Germanium monofluoride 1 Σ 809 623 -186 1.298
BrO+ Bromine monoxide cation 1 Σ 840 606 -234 1.387
C5H6N+ Pyridinium 19 B1 667 375 -292 1.779
B4H10 Tetraborane(10) 11 A1 785 542 -243 1.449
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.481
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.652
B4H10 Tetraborane(10) 36 B2 236 340 104 0.694
Cl3- trichloride anion 2 Σu 327 214 -113 1.531
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 785 -251 1.319
B5H9 pentaborane9 18 B2 600 464 -136 1.293
B5H9 pentaborane9 22 E 1409 1074 -335 1.312
CaS Calcium sulfide 1 Σ 459 313 -146 1.467
OPCl Phosphorus oxychloride 2 A' 308 479 171 0.643
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.669
H2OH2O water dimer 8 A' 103 155 52 0.663
F3- trifluoride anion 2 Σu 550 304 -246 1.807
H2POH Phosphinous acid 9 A" 375 256 -119 1.463
Mg2 Magnesium diatomic 1 Σg 48 10 -38 4.661
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.371
H2CNCN cyanamide, methylene 3 A' 2208 2987 779 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2211 590 0.733
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.613
ONNO NO dimer 2 A1 239 359 120 0.667
ONNO NO dimer 3 A1 135 305 170 0.441
ONNO NO dimer 4 torsion A2 117 189 72 0.620
ONNO NO dimer 6 B2 429 698 269 0.615