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(T)=FULL/TZVP
Calculated values were scaled by 0.956.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 316 116 0.633
C2H6O2S Dimethyl sulfone 20 B1 262 196 -66 1.338
C2H4 Ethylene 7 B2g 940 723 -217 1.300
C2H2 Acetylene 4 Πg 612 150 -462 4.067
HCN+ hydrogen cyanide cation 3 Π 760 588 -172 1.293
CH3CCH propyne 9 E 633 489 -144 1.294
CH3CCH propyne 10 E 328 59 -269 5.535
CHONH2 formamide 12 torsion A" 289 -338 -627 -0.854
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 116 -59 1.513
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 655 -296 1.453
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 94 -311 4.330
C6H4Cl2 1,4-dichlorobenzene 15 B2g 934 726 -208 1.287
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 222 -465 3.089
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1364 -1662 -0.219
C6H4Cl2 1,4-dichlorobenzene 28 B3u 819 646 -173 1.267
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 262 -223 1.849
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.540
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 2977 2706 0.091
C2H2O2 Ethanedial 7 torsion Au 127 99 -28 1.281
C4H5N Pyrrole 10 A2 864 644 -220 1.342
C4H5N Pyrrole 11 A2 692 527 -165 1.314
C4H5N Pyrrole 12 A2 614 -341 -955 -1.802
C4H5N Pyrrole 16 B1 475 -64 -539 -7.426
CHSNH2 thioformamide 12 A" 393 -217 -610 -1.808
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 20 A" 926 714 -212 1.297
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 66 -78 2.179
C3H4N2 1H-Imidazole 21 A" 539 195 -344 2.761
CH2N4 1H-Tetrazole 15 A" 578 413 -165 1.401
CH3CHFCH3 2-Fluoropropane 27 A" 243 192 -51 1.267
C4H2 Diacetylene 7 Πg 482 240 -242 2.005
C4H2 Diacetylene 9 Πu 231 165 -66 1.396
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 998 -393 1.394
F2CCCF2 tetrafluoroallene 5 B2 2052 699 -1353 2.936
F2CCCF2 tetrafluoroallene 6 B2 1030 560 -470 1.839
F2CCCF2 tetrafluoroallene 7 B2 581 377 -204 1.540
CH2CCH2 allene 1 A1 3015 1036 -1979 2.910
CH2CCH2 allene 8 E 3086 1437 -1649 2.147
C3H6O Oxetane 18 B1 90 -72 -161 -1.252
C3O2 Carbon suboxide 7 Πu 61 -144 -205 -0.422
HCNO fulminic acid 5 torsion Π 224 -220 -444 -1.017
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 648 -2431 4.751
HCCCl Chloroacetylene 5 Π 326 195 -131 1.671
P(CH3)3 trimethylphosphine 22 E 259 168 -91 1.538
C6H6 Benzvalene 10 A1 996 740 -256 1.345
CH3PHCH3 dimethylphosphine 24 A" 184 122 -62 1.504
H2CS- thioformaldehyde anion 4 B1 450 35 -415 12.799
CH2CHSH Ethenethiol 13 A" 972 712 -260 1.365
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 182 -155 1.855
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 104 -72 1.689
C4H4 cyclobutadiene 11 B2g 531 371 -160 1.432
CaO Calcium monoxide 1 Σ 723 431 -292 1.677
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.308
C3H5 Allyl radical 11 B1 802 582 -220 1.377
C2H- Ethynyl anion 3 Π 505 349 -156 1.446
CH3 Methyl radical 2 torsion A2" 606 451 -155 1.344
CNN Diazocarbene 3 Π 396 287 -109 1.380
CH2OH Hydroxymethyl radical 9 torsion A 234 429 195 0.546
HCCN cyanomethylene 5 Π 129 -529 -658 -0.244
HCCF Fluoroacetylene 5 Π 367 289 -78 1.270
C6H6 Trimethylenecycopropane 9 A2" 885 645 -240 1.371
C6H6 Trimethylenecycopropane 10 A2" 212 81 -131 2.612
C6H6 Trimethylenecycopropane 20 E" 340 -89 -429 -3.805
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 -160 -562 -2.515
BF3+ boron trifluoride cation 5 B2 1791 614 -1177 2.919
MgF2 Magnesium fluoride 3 Πu 165 129 -36 1.284
NF3 Nitrogen trifluoride 1 A1 1032 617 -415 1.673
NF3 Nitrogen trifluoride 2 A1 647 988 341 0.655
NF3 Nitrogen trifluoride 3 E 907 470 -437 1.930
NF3 Nitrogen trifluoride 4 E 492 878 386 0.560
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.541
OClO- Chlorine dioxide anion 2 A1 418 309 -109 1.355
BCl3+ Boron Trichloride cation 3 E' 1104 627 -477 1.760
C3O Tricarbon monoxide 5 Π 109 -113 -222 -0.962
Li2O dilithium oxide 3 Πu 112 56 -56 1.991
SiC2 Silicon dicarbide 3 B2 196 -113 -310 -1.735
C3 carbon trimer 3 Πu 63 -185 -249 -0.342
C4 Carbon tetramer 4 Πg 323 -254 -577 -1.274
C4 Carbon tetramer 5 Πu 160 60 -100 2.673
S3 Sulfur trimer 2 A1 281 531 250 0.529
SiH3Cl chlorosilane 5 E 954 2195 1241 0.435
KrF2 Krypton difluoride 1 Σg 449 344 -105 1.306
SiH2D2 silane-d2 6 B1 2183 1568 -615 1.392
SiH2D2 silane-d2 8 B2 1601 2170 569 0.738
PO Phosphorus monoxide 1 Σ 1220 2102 881 0.581
BH2NH2 Boranamine 8 B1 670 510 -160 1.313
GeF Germanium monofluoride 1 Σ 809 623 -186 1.299
HBNH Boranimine 5 Π 461 364 -97 1.266
C5H6N+ Pyridinium 19 B1 667 351 -316 1.901
B4H10 Tetraborane(10) 11 A1 785 548 -237 1.433
B4H10 Tetraborane(10) 12 A1 559 228 -331 2.451
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.652
B4H10 Tetraborane(10) 36 B2 236 345 109 0.683
Cl3- trichloride anion 2 Σu 327 252 -75 1.296
CaS Calcium sulfide 1 Σ 459 322 -137 1.425
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.649
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.706
H2OH2O water dimer 8 A' 103 159 56 0.649
F3- trifluoride anion 1 Σg 461 349 -112 1.320
H2POH Phosphinous acid 9 A" 375 253 -122 1.480
Mg2 Magnesium diatomic 1 Σg 48 11 -36 4.177
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.382
SNO Nitrogen oxide sulfide 3 A' 792 488 -304 1.622
ONNO NO dimer 3 A1 135 59 -76 2.280
AlNC Aluminum isocyanide 3 Π 100 78 -22 1.281