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 CID/6-31G*
Calculated values were scaled by 0.9237.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.671
C4H10O Ethoxy ethane 20 A2 137 91 -46 1.501
CH3OH Methyl alcohol 12 torsion A" 200 320 120 0.625
CH3COCH3 Acetone 12 torsion A2 77 48 -29 1.599
C2H4+ Ethylene cation 4 torsion Au 84 185 101 0.455
HCN+ hydrogen cyanide cation 2 Σ 1800 2604 804 0.691
CHONH2 formamide 12 torsion A" 289 -102 -390 -2.840
CH3COOCH3 methyl acetate 27 torsion A" 110 81 -29 1.360
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.509
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.399
CH3CH2CH2CH3 Butane 36 Bu 271 2978 2707 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.432
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.188
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 634 -812 2.281
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 751 -693 1.922
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1457 731 0.498
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1461 831 0.431
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2984 2733 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2993 2791 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.396
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 740 -2270 4.066
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 959 -300 1.313
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3041 2278 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3064 2941 0.040
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.743
CH2ClCHO chloroacetaldehyde 15 A" 59 146 87 0.405
CH3OCHO methyl formate 17 torsion A" 332 161 -171 2.058
CH3OCHO methyl formate 18 torsion A" 130 55 -75 2.374
C3F6 hexafluoropropene 21 A" 60 36 -24 1.662
C6F6 hexafluorobenzene 7 B2g 719 483 -236 1.490
NH2CN cyanamide 5 torsion A' 408 631 223 0.646
C4H6O2 2,3-Butanedione 21 torsion Bg 240 122 -118 1.960
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1019 -372 1.365
C2H3NO3 Oxamic acid 3 A' 2600 3472 872 0.749
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.321
C3H6O Oxetane 18 B1 90 17 -73 5.382
C3O2 Carbon suboxide 7 Πu 61 93 32 0.656
HCNO fulminic acid 5 torsion Π 224 346 122 0.647
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 688 -2391 4.474
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.321
CH3ONO Methyl nitrite 15 torsion A" 186 36 -150 5.222
C6H6 Benzvalene 10 A1 996 758 -238 1.314
H2CS- thioformaldehyde anion 4 B1 450 -124 -574 -3.632
NaOH sodium hydroxide 3 torsion Π 300 164 -136 1.831
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.668
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.496
C2H Ethynyl radical 3 torsion Π 372 705 334 0.527
CH3 Methyl radical 2 torsion A2" 606 393 -214 1.544
CH2OH Hydroxymethyl radical 8 torsion A 482 707 225 0.682
CH2OH Hydroxymethyl radical 9 torsion A 234 404 170 0.579
HCCN cyanomethylene 5 Π 129 -448 -577 -0.288
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
CH2Cl chloromethyl radical 4 B1 402 -196 -598 -2.046
BF3+ boron trifluoride cation 5 B2 1791 3367 1576 0.532
HN3+ Hydrazoic acid cation 2 A' 1850 2685 835 0.689
FOOF Perfluoroperoxide 5 B 614 928 314 0.661
NF3 Nitrogen trifluoride 1 A1 1032 653 -379 1.580
NF3 Nitrogen trifluoride 2 A1 647 1069 422 0.605
NF3 Nitrogen trifluoride 3 E 907 494 -413 1.837
NF3 Nitrogen trifluoride 4 E 492 1021 529 0.482
BeBr2 Beryllium bromide 3 Πu 207 331 124 0.626
O3 Ozone 3 B2 1042 1544 502 0.675
NO Nitric oxide 1 Σ 1876 2814 938 0.667
NO2 Nitrogen dioxide 3 B2 1618 2441 823 0.663
N2O3 Dinitrogen trioxide 6 A' 241 349 108 0.691
N2O3 Dinitrogen trioxide 7 A' 205 294 89 0.697
N2O3 Dinitrogen trioxide 9 torsion A" 63 124 61 0.508
AsSe Arsenic monoselenide 1 Σ 280 413 133 0.678
VO Vanadium monoxide 1 Σ 1002 1764 762 0.568
FO Oxygen monofluoride 1 Σ 1033 2744 1711 0.377
SiC2 Silicon dicarbide 3 B2 196 -193 -389 -1.018
C3 carbon trimer 3 Πu 63 123 59 0.517
S3 Sulfur trimer 2 A1 281 588 307 0.478
SiHF3 trifluorosilane 6 E 306 831 525 0.368
SiH2D2 silane-d2 6 B1 2183 1537 -646 1.420
SiH2D2 silane-d2 8 B2 1601 2127 526 0.753
PO Phosphorus monoxide 1 Σ 1220 2511 1291 0.486
ClOO chloroperoxy radical 2 A' 414 989 575 0.418
ClOO chloroperoxy radical 3 A' 201 458 257 0.440
B4H10 Tetraborane(10) 11 A1 785 545 -240 1.442
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.525
B4H10 Tetraborane(10) 19 A2 662 409 -253 1.620
B4H10 Tetraborane(10) 36 B2 236 350 114 0.674
Cl3- trichloride anion 2 Σu 327 181 -146 1.804
B5H9 pentaborane9 13 B1 240 602 362 0.399
B5H9 pentaborane9 16 B2 1036 785 -251 1.320
B5H9 pentaborane9 22 E 1409 1078 -331 1.306
OPCl Phosphorus oxychloride 2 A' 308 490 182 0.629
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.627
F3- trifluoride anion 2 Σu 550 416 -134 1.322
H2POH Phosphinous acid 9 A" 375 256 -119 1.464
Mg2 Magnesium diatomic 1 Σg 48 15 -33 3.285
Al2 Aluminum diatomic 1 Σg 284 447 163 0.636
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.392
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2271 650 0.714
SNO Nitrogen oxide sulfide 1 A' 1527 495 -1033 3.087
ONNO NO dimer 1 A1 1868 383 -1486 4.883
ONNO NO dimer 2 A1 239 344 104 0.697
ONNO NO dimer 5 B2 1789 779 -1010 2.295
ClONO chlorine nitrite 4 A' 406 650 244 0.624
ZnCN Zinc monocyanide 3 Π 212 103 -109 2.053
ONONO Nitrosyl nitrite 9 B2 380 644 264 0.590
NSO sulfinyl amidogen 2 A' 1010 721 -289 1.401