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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 QCISD/6-311G*
Calculated values were scaled by 0.9574.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 392 133 0.660
CH3OH Methyl alcohol 12 torsion A" 200 346 146 0.578
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.257
C2Cl6 hexachloroethane 4 A1u 61 90 29 0.678
C2H4+ Ethylene cation 4 torsion Au 84 -252 -336 -0.334
C2H2 Acetylene 4 Πg 612 408 -204 1.502
CH3CCH propyne 10 E 328 255 -73 1.285
CH2I2 Diiodomethane 3 A1 704 468 -236 1.504
CH2I2 Diiodomethane 4 A1 285 116 -169 2.462
CH2I2 Diiodomethane 9 B2 738 568 -170 1.300
CHONH2 formamide 12 torsion A" 289 -257 -546 -1.123
CH3SCH3+ dimethyl sulfide cation 15 B1 172 130 -42 1.320
CH3COOCH3 methyl acetate 27 torsion A" 110 55 -55 1.987
C10H8 naphthalene 27 B2g 770 423 -347 1.822
C10H8 naphthalene 28 B2g 461 -55 -516 -8.351
C9H8 Indene 40 A" 690 537 -153 1.285
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 469 -226 1.481
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 477 -210 1.439
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.256
C6H4O2 parabenzoquinone 17 B2g 241 173 -68 1.390
C6H4O2 parabenzoquinone 30 B3u 109 82 -27 1.325
CH3CH2CH2CH3 Butane 5 Ag 1442 414 -1028 3.479
CH3CH2CH2CH3 Butane 8 Ag 1151 823 -328 1.398
CH3CH2CH2CH3 Butane 36 Bu 271 2974 2703 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 193 -2767 15.361
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.125
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 641 -805 2.255
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 749 -695 1.928
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1452 726 0.500
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1454 824 0.433
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2981 2730 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2988 2786 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 114 -2896 26.395
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 749 -2261 4.020
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 973 -286 1.293
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3036 2273 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3058 2935 0.040
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.744
CH2ClCHO chloroacetaldehyde 15 torsion A 27 55 28 0.489
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.396
C6H5Cl chlorobenzene 18 B1 685 490 -194 1.396
CHSNH2 thioformamide 12 A" 393 151 -242 2.605
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 147 -46 1.313
C3F6 hexafluoropropene 21 A" 60 36 -24 1.645
C5H8 Cyclopentene 18 torsion A' 254 164 -90 1.551
NH2CN cyanamide 5 torsion A' 408 682 274 0.598
C4H6O2 2,3-Butanedione 21 torsion Bg 240 121 -119 1.981
C4H2 Diacetylene 7 Πg 482 -302 -784 -1.598
C4H2 Diacetylene 8 Πu 630 491 -139 1.283
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1020 -371 1.364
CH3CCCH3 2-Butyne 16 E" 371 229 -142 1.617
C3H6O Oxetane 18 B1 90 37 -53 2.438
C3O2 Carbon suboxide 7 Πu 61 -54 -115 -1.138
HCNO fulminic acid 5 torsion Π 224 102 -122 2.194
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 475 -197 1.414
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2418 4.656
C5H8 1,4-Pentadiene 16 A 137 291 154 0.472
HCCBr bromoacetylene 5 Π 295 218 -77 1.354
HCCCl Chloroacetylene 5 Π 326 213 -113 1.534
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.338
C6H8 1,4-Cyclohexadiene 19 B1u 108 85 -23 1.266
C6H6 Benzvalene 10 A1 996 739 -257 1.349
H2CS- thioformaldehyde anion 4 B1 450 -128 -578 -3.515
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 247 -90 1.362
LiOH lithium hydroxide 3 Π 257 389 132 0.660
NaOH sodium hydroxide 3 torsion Π 300 202 -98 1.486
ZnO zinc monoxide 1 Σ 720 557 -163 1.292
ZnS Zinc sulfide 1 Σ 455 345 -110 1.319
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.669
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 331 -125 1.378
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 105 -66 1.636
CH3 Methyl radical 2 torsion A2" 606 427 -179 1.419
CH2OH Hydroxymethyl radical 8 torsion A 482 690 208 0.698
CH2OH Hydroxymethyl radical 9 torsion A 234 451 217 0.519
HCCN cyanomethylene 5 Π 129 -429 -558 -0.301
CHCl2 dichloromethyl radical 4 A' 190 302 112 0.629
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.348
CH2Cl chloromethyl radical 4 B1 402 -160 -562 -2.518
C2Cl2 dichloroacetylene 4 Πg 333 153 -180 2.177
BF3+ boron trifluoride cation 5 B2 1791 408 -1382 4.385
N2 Nitrogen diatomic 1 Σg 2330 1579 -751 1.475
NF3 Nitrogen trifluoride 1 A1 1032 647 -385 1.595
NF3 Nitrogen trifluoride 2 A1 647 1031 384 0.627
NF3 Nitrogen trifluoride 3 E 907 493 -414 1.840
NF3 Nitrogen trifluoride 4 E 492 953 461 0.517
CaBr2 Calcium dibromide 3 Πu 72 35 -37 2.082
CaF2 Calcium difluoride 2 A1 120 55 -65 2.175
ZnCl Zinc monochloride 1 Σ 388 299 -89 1.297
OClO- Chlorine dioxide anion 2 A1 418 310 -108 1.348
BCl3+ Boron Trichloride cation 3 E' 1104 707 -396 1.560
N2O3 Dinitrogen trioxide 9 torsion A" 63 137 74 0.458
Li2O dilithium oxide 3 Πu 112 55 -56 2.018
SiC2 Silicon dicarbide 3 B2 196 63 -134 3.139
C3 carbon trimer 3 Πu 63 34 -29 1.846
TiO Titanium monoxide 1 Σ 1000 3162 2162 0.316
C4 Carbon tetramer 4 Πg 323 249 -74 1.296
SiH2D2 silane-d2 6 B1 2183 1542 -641 1.416
SiH2D2 silane-d2 8 B2 1601 2134 533 0.750
BrO+ Bromine monoxide cation 1 Σ 840 565 -275 1.488
B4H10 Tetraborane(10) 11 A1 785 551 -234 1.424
B4H10 Tetraborane(10) 12 A1 559 226 -333 2.476
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.679
B4H10 Tetraborane(10) 36 B2 236 344 108 0.687
Cl3- trichloride anion 2 Σu 327 186 -141 1.755
B5H9 pentaborane9 13 B1 240 588 348 0.408
B5H9 pentaborane9 16 B2 1036 775 -261 1.337
B5H9 pentaborane9 18 B2 600 471 -129 1.275
B5H9 pentaborane9 22 E 1409 1059 -350 1.330
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.656
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.645
H2OH2O water dimer 11 A" 108 164 56 0.660
H2POH Phosphinous acid 9 A" 375 263 -113 1.429
Mg2 Magnesium diatomic 1 Σg 48 14 -33 3.315
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.360
ZnCH3 Zinc monomethyl 6 E 315 614 299 0.513
H2CNCN cyanamide, methylene 3 A' 2208 2967 759 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2205 584 0.735
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.588
ONNO NO dimer 3 A1 135 312 178 0.431
ONNO NO dimer 4 torsion A2 117 219 102 0.534
ONNO NO dimer 6 B2 429 686 257 0.625