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 B3PW91/6-31+G**
Calculated values were scaled by 0.9601.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.640
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.293
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.367
CH3COOH Acetic acid 18 torsion A" 93 64 -29 1.463
CH3OH Methyl alcohol 12 torsion A" 200 305 105 0.656
C2H4+ Ethylene cation 4 torsion Au 84 -455 -539 -0.185
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.482
CH3COCl Acetyl Chloride 15 torsion A" 166 123 -43 1.355
C3F8 perfluoropropane 13 A2 276 212 -64 1.301
CH3COOCH3 methyl acetate 27 torsion A" 110 25 -85 4.466
C2Br4 tetrabromoethene 7 B2g 464 988 524 0.470
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 68 -23 1.335
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.539
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.415
CH3CH2CH2CH3 Butane 36 Bu 271 2998 2727 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 181 -2779 16.381
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 241 -2719 12.294
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 631 -815 2.293
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 719 -725 2.008
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1429 703 0.508
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1432 802 0.440
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2994 2743 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3005 2803 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 133 -2877 22.594
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 743 -2267 4.051
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 951 -308 1.324
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3056 2293 0.250
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3080 2957 0.040
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.712
CH2ClCHO chloroacetaldehyde 15 A" 59 163 104 0.362
C3F6 hexafluoropropene 21 A" 60 23 -37 2.570
C5H8 Cyclopentene 18 torsion A' 254 143 -111 1.782
C4H6O2 2,3-Butanedione 21 torsion Bg 240 101 -139 2.373
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 998 -393 1.393
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.670
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.532
C3H6O Oxetane 18 B1 90 32 -57 2.768
C3O2 Carbon suboxide 7 Πu 61 158 97 0.385
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 673 -2406 4.577
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
HCCBr bromoacetylene 5 Π 295 449 154 0.658
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.306
CH3ONO Methyl nitrite 15 torsion A" 186 105 -81 1.772
C6H6 Benzvalene 10 A1 996 742 -254 1.343
H2CS- thioformaldehyde anion 4 B1 450 283 -167 1.591
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.298
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
CFCl2 dichlorofluoromethyl radical 2 A' 747 587 -160 1.274
CH3OO methylperoxy radical 12 torsion A" 170 129 -41 1.320
CH2OH Hydroxymethyl radical 9 torsion A 234 405 171 0.578
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 141 -123 1.867
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.659
HCCN cyanomethylene 5 Π 129 -265 -394 -0.486
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
CH2Cl chloromethyl radical 4 B1 402 213 -189 1.890
BF3+ boron trifluoride cation 5 B2 1791 729 -1062 2.458
NF3 Nitrogen trifluoride 1 A1 1032 626 -406 1.648
NF3 Nitrogen trifluoride 2 A1 647 1021 374 0.634
NF3 Nitrogen trifluoride 3 E 907 471 -436 1.927
NF3 Nitrogen trifluoride 4 E 492 881 389 0.559
BeBr2 Beryllium bromide 3 Πu 207 301 94 0.688
OClO- Chlorine dioxide anion 2 A1 418 331 -87 1.264
N2O3 Dinitrogen trioxide 9 torsion A" 63 131 68 0.482
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.261
C3O Tricarbon monoxide 5 Π 109 189 80 0.577
AsSe Arsenic monoselenide 1 Σ 280 407 127 0.689
SiC2 Silicon dicarbide 3 B2 196 91 -105 2.155
C3 carbon trimer 3 Πu 63 150 87 0.422
S3 Sulfur trimer 2 A1 281 570 289 0.493
TiO2 Titanium dioxide 1 A1 959 334 -625 2.872
SiH2D2 silane-d2 6 B1 2183 1565 -618 1.395
SiH2D2 silane-d2 8 B2 1601 2165 564 0.740
H3O+ hydronium cation 2 A1 954 748 -206 1.275
ClOO chloroperoxy radical 2 A' 414 321 -92 1.287
ClOO chloroperoxy radical 3 A' 201 106 -95 1.895
B4H10 Tetraborane(10) 10 A1 827 645 -182 1.282
B4H10 Tetraborane(10) 11 A1 785 563 -222 1.395
B4H10 Tetraborane(10) 12 A1 559 200 -359 2.790
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.636
B4H10 Tetraborane(10) 36 B2 236 348 112 0.679
Cl3- trichloride anion 2 Σu 327 260 -67 1.256
B5H9 pentaborane9 13 B1 240 604 364 0.397
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 470 -130 1.277
B5H9 pentaborane9 22 E 1409 1038 -371 1.357
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.648
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.700
H2POH Phosphinous acid 9 A" 375 254 -121 1.476
Mg2 Magnesium diatomic 1 Σg 48 83 35 0.575
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.384
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.535
NH2NN+ hydrazoic acid, protonated 6 A' 489 33 -456 15.027
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2223 602 0.729
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.467
SNO Nitrogen oxide sulfide 1 A' 1527 495 -1032 3.084
ONNO NO dimer 1 A1 1868 394 -1475 4.746
ONNO NO dimer 5 B2 1789 704 -1085 2.542
AlNC Aluminum isocyanide 3 Π 100 150 50 0.667