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 CCD/6-31+G**
Calculated values were scaled by 0.9423.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 305 105 0.657
C2H4+ Ethylene cation 4 torsion Au 84 148 63 0.570
C2H2 Acetylene 4 Πg 612 471 -141 1.298
HCN+ hydrogen cyanide cation 1 Σ 3050 3496 446 0.872
HCN+ hydrogen cyanide cation 2 Σ 1800 2708 908 0.665
CHONH2 formamide 12 torsion A" 289 -166 -455 -1.734
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.303
C3F8 perfluoropropane 13 A2 276 217 -59 1.274
CH3COOCH3 methyl acetate 27 torsion A" 110 57 -53 1.942
C2Br4 tetrabromoethene 7 B2g 464 946 482 0.491
C9H8 Indene 40 A" 690 468 -223 1.476
C9H8 Indene 41 A" 549 413 -136 1.329
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 425 -270 1.636
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 118 -386 4.270
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -684 -836 -0.222
C6H5CHO benzaldehyde 32 A" 688 425 -263 1.618
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 264 -423 2.607
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -423 -721 -0.704
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 92 -30 1.321
C6H4O2 parabenzoquinone 16 B2g 794 571 -223 1.391
C6H4O2 parabenzoquinone 17 B2g 241 94 -147 2.569
C6H4O2 parabenzoquinone 30 B3u 109 75 -33 1.446
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 70 -21 1.291
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.518
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.404
CH3CH2CH2CH3 Butane 36 Bu 271 3001 2730 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 185 -2775 15.958
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.161
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 643 -803 2.249
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 754 -690 1.915
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1451 725 0.500
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1454 824 0.433
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2995 2744 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3004 2802 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 132 -2878 22.771
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 746 -2264 4.034
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 968 -291 1.301
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3055 2292 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3077 2954 0.040
C3H6O 2-Propen-1-ol 24 A 188 104 -84 1.801
CH2ClCHO chloroacetaldehyde 15 torsion A 27 49 22 0.548
CH2ClCHO chloroacetaldehyde 15 A" 59 135 76 0.436
CHSNH2 thioformamide 12 A" 393 232 -161 1.694
C3F6 hexafluoropropene 21 A" 60 33 -27 1.810
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 99 -45 1.457
C5H8 Cyclopentene 18 torsion A' 254 163 -91 1.558
NH2CN cyanamide 5 torsion A' 408 633 225 0.645
C4H6O2 2,3-Butanedione 21 torsion Bg 240 111 -129 2.158
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1004 -387 1.385
C6H5F Fluorobenzene 18 B1 685 479 -206 1.429
C3H6O Oxetane 18 B1 90 -73 -163 -1.227
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
C6H4F2 1,4-difluorobenzene 16 B2g 692 460 -232 1.503
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 402 -130 1.323
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 391 -281 1.717
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 152 -281 2.843
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -147 -322 -1.190
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 670 -2409 4.596
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
HCCBr bromoacetylene 5 Π 295 427 132 0.691
HCCCl Chloroacetylene 5 Π 326 229 -97 1.423
P(CH3)3 trimethylphosphine 22 E 259 186 -73 1.396
C6H8 1,4-Cyclohexadiene 19 B1u 108 75 -33 1.450
C6H8 1,4-Cyclohexadiene 23 B2g 403 291 -112 1.383
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 266 -184 1.695
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 215 -67 1.312
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 165 -172 2.036
CaO Calcium monoxide 1 Σ 723 559 -163 1.292
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 319 -137 1.428
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 92 -79 1.867
CN Cyano radical 1 Σ 2042 2503 461 0.816
C2H Ethynyl radical 3 torsion Π 372 708 337 0.524
CH3 Methyl radical 2 torsion A2" 606 454 -152 1.335
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.568
HCCN cyanomethylene 5 Π 129 -501 -630 -0.257
C6H6 Trimethylenecycopropane 10 A2" 212 160 -52 1.324
C6H6 Trimethylenecycopropane 20 E" 340 253 -87 1.342
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
CH2Cl chloromethyl radical 4 B1 402 -73 -475 -5.502
BF3+ boron trifluoride cation 5 B2 1791 3239 1448 0.553
HN3+ Hydrazoic acid cation 2 A' 1850 2908 1058 0.636
FOOF Perfluoroperoxide 1 A 1210 949 -261 1.275
O3 Ozone 3 B2 1042 1644 602 0.634
NO Nitric oxide 1 Σ 1876 3050 1174 0.615
NO2 Nitrogen dioxide 1 A1 1318 2280 962 0.578
NO2 Nitrogen dioxide 2 A1 750 -315 -1065 -2.380
NO2 Nitrogen dioxide 3 B2 1618 8152 6534 0.198
N2O4 Dinitrogen tetroxide 4 torsion Au 82 64 -18 1.282
N2O3 Dinitrogen trioxide 9 torsion A" 63 122 59 0.517
AsSe Arsenic monoselenide 1 Σ 280 415 135 0.674
VO Vanadium monoxide 1 Σ 1002 1883 881 0.532
Li2O dilithium oxide 3 Πu 112 84 -28 1.330
FO Oxygen monofluoride 1 Σ 1033 2383 1350 0.434
SiC2 Silicon dicarbide 3 B2 196 -196 -392 -1.002
C3 carbon trimer 3 Πu 63 -83 -146 -0.766
S3 Sulfur trimer 2 A1 281 574 293 0.490
SiHF3 trifluorosilane 6 E 306 811 505 0.377
SiH2D2 silane-d2 6 B1 2183 1583 -600 1.379
SiH2D2 silane-d2 8 B2 1601 2190 589 0.731
PO Phosphorus monoxide 1 Σ 1220 2251 1030 0.542
B4H10 Tetraborane(10) 11 A1 785 552 -233 1.422
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.501
B4H10 Tetraborane(10) 19 A2 662 417 -245 1.589
B4H10 Tetraborane(10) 36 B2 236 354 118 0.667
Cl3- trichloride anion 2 Σu 327 185 -142 1.766
B5H9 pentaborane9 13 B1 240 609 369 0.394
B5H9 pentaborane9 16 B2 1036 787 -249 1.316
B5H9 pentaborane9 18 B2 600 469 -131 1.280
B5H9 pentaborane9 22 E 1409 1081 -328 1.304
CaS Calcium sulfide 1 Σ 459 350 -109 1.311
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.640
H2OH2O water dimer 8 A' 103 154 51 0.671
H2OH2O water dimer 11 A" 108 160 52 0.675
H2OH2O water dimer 12 A" 88 131 43 0.671
F3- trifluoride anion 2 Σu 550 169 -381 3.255
H2POH Phosphinous acid 9 A" 375 258 -117 1.454
Mg2 Magnesium diatomic 1 Σg 48 15 -33 3.183
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.389
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
H2CNCN cyanamide, methylene 3 A' 2208 2995 787 0.737
H2CNCN cyanamide, methylene 4 A' 1621 2209 588 0.734
SNO Nitrogen oxide sulfide 1 A' 1527 498 -1029 3.064
ONNO NO dimer 3 A1 135 301 166 0.447
ONNO NO dimer 4 torsion A2 117 201 84 0.581
ONNO NO dimer 6 B2 429 677 247 0.634
AlNC Aluminum isocyanide 3 Π 100 158 58 0.634
NSO sulfinyl amidogen 2 A' 1010 765 -245 1.320