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/6-311G*
Calculated values were scaled by 0.9291.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 336 136 0.595
C2Cl6 hexachloroethane 4 A1u 61 90 29 0.681
C2H4+ Ethylene cation 4 torsion Au 84 190 106 0.442
HCN+ hydrogen cyanide cation 2 Σ 1800 2549 749 0.706
CH2I2 Diiodomethane 3 A1 704 475 -229 1.482
CH2I2 Diiodomethane 4 A1 285 117 -168 2.432
CHONH2 formamide 12 torsion A" 289 -183 -472 -1.574
CH3COOCH3 methyl acetate 27 torsion A" 110 67 -43 1.630
C10H8 naphthalene 27 B2g 770 570 -200 1.352
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.501
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.403
CH3CH2CH2CH3 Butane 35 Bu 964 2972 2008 0.324
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 193 -2767 15.359
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 244 -2716 12.120
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 646 -800 2.238
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 751 -693 1.922
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1450 724 0.501
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1452 822 0.434
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2982 2731 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2988 2786 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.756
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 744 -2266 4.046
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 971 -288 1.297
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3038 2275 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3059 2936 0.040
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.718
CH2ClCHO chloroacetaldehyde 15 torsion A 27 58 31 0.469
CH2ClCHO chloroacetaldehyde 15 A" 59 151 92 0.392
CHSNH2 thioformamide 12 A" 393 262 -131 1.501
C3F6 hexafluoropropene 21 A" 60 40 -20 1.516
C4H6O2 2,3-Butanedione 21 torsion Bg 240 121 -119 1.976
C4H2 Diacetylene 7 Πg 482 269 -213 1.793
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1018 -373 1.366
C2H3NO3 Oxamic acid 2 A' 3229 3648 419 0.885
C2H3NO3 Oxamic acid 3 A' 2600 3522 922 0.738
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.540
C3H6O Oxetane 18 B1 90 61 -29 1.466
C3O2 Carbon suboxide 7 Πu 61 -37 -98 -1.656
HCNO fulminic acid 5 torsion Π 224 342 118 0.655
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 677 -2402 4.549
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.310
C6H6 Benzvalene 10 A1 996 748 -248 1.331
H2CS- thioformaldehyde anion 4 B1 450 -44 -494 -10.222
LiOH lithium hydroxide 3 Π 257 382 126 0.671
ZnS Zinc sulfide 1 Σ 455 342 -113 1.331
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.560
C2H Ethynyl radical 3 torsion Π 372 700 328 0.531
CH3 Methyl radical 2 torsion A2" 606 412 -195 1.473
CH2OH Hydroxymethyl radical 9 torsion A 234 428 194 0.547
HCCN cyanomethylene 5 Π 129 -396 -525 -0.325
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.635
CH2Cl chloromethyl radical 4 B1 402 -188 -590 -2.137
BF3+ boron trifluoride cation 5 B2 1791 2963 1172 0.604
HN3+ Hydrazoic acid cation 2 A' 1850 2670 820 0.693
FOOF Perfluoroperoxide 5 B 614 924 310 0.665
NF3 Nitrogen trifluoride 1 A1 1032 680 -352 1.517
NF3 Nitrogen trifluoride 2 A1 647 1092 445 0.592
NF3 Nitrogen trifluoride 3 E 907 519 -388 1.746
NF3 Nitrogen trifluoride 4 E 492 1040 548 0.473
CaBr2 Calcium dibromide 3 Πu 72 35 -37 2.038
ZnCl Zinc monochloride 1 Σ 388 292 -95 1.325
O3 Ozone 3 B2 1042 1520 478 0.686
NO Nitric oxide 1 Σ 1876 2546 670 0.737
N2O4 Dinitrogen tetroxide 3 Ag 265 389 124 0.682
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.691
VO Vanadium monoxide 1 Σ 1002 1547 545 0.647
SiC2 Silicon dicarbide 3 B2 196 -185 -381 -1.062
C3 carbon trimer 3 Πu 63 114 51 0.556
MgOH magnesium hydroxide 3 torsion Π 188 86 -102 2.188
S3 Sulfur trimer 2 A1 281 576 295 0.487
NI3 Nitrogen triiodide 3 E 354 612 258 0.578
SiH2D2 silane-d2 6 B1 2183 1514 -669 1.442
SiH2D2 silane-d2 8 B2 1601 2094 493 0.765
PO Phosphorus monoxide 1 Σ 1220 1936 716 0.630
B4H10 Tetraborane(10) 11 A1 785 537 -248 1.461
B4H10 Tetraborane(10) 12 A1 559 218 -341 2.558
B4H10 Tetraborane(10) 19 A2 662 391 -271 1.692
Cl3- trichloride anion 2 Σu 327 139 -188 2.347
B5H9 pentaborane9 13 B1 240 585 345 0.410
B5H9 pentaborane9 16 B2 1036 778 -258 1.332
B5H9 pentaborane9 18 B2 600 464 -136 1.294
B5H9 pentaborane9 22 E 1409 1057 -352 1.333
OPCl Phosphorus oxychloride 2 A' 308 474 166 0.650
OPCl Phosphorus oxychloride 3 A' 492 306 -186 1.607
F3- trifluoride anion 2 Σu 550 395 -155 1.393
H2POH Phosphinous acid 9 A" 375 266 -109 1.409
Mg2 Magnesium diatomic 1 Σg 48 16 -31 2.919
Al2 Aluminum diatomic 1 Σg 284 452 168 0.628
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.362
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
H2CNCN cyanamide, methylene 3 A' 2208 2968 760 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2275 654 0.713
SNO Nitrogen oxide sulfide 1 A' 1527 503 -1024 3.035
ONNO NO dimer 1 A1 1868 374 -1494 4.996
ONNO NO dimer 2 A1 239 345 106 0.693
ONNO NO dimer 5 B2 1789 800 -989 2.236
ClONO chlorine nitrite 4 A' 406 634 228 0.640
ONONO Nitrosyl nitrite 9 B2 380 650 270 0.585
NSO sulfinyl amidogen 2 A' 1010 739 -271 1.367