Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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/6-31G(2df,p)
Calculated values were scaled by 0.9474.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 214 | 69 | 0.678 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 312 | 112 | 0.641 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.288 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -227 | -311 | -0.370 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1178 | 418 | 0.645 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -127 | -416 | -2.268 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.559 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.411 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2991 | 2720 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.454 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 245 | -2715 | 12.104 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 654 | -792 | 2.211 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 742 | -702 | 1.947 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1435 | 709 | 0.506 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1438 | 808 | 0.438 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2982 | 2731 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2989 | 2787 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 109 | -2901 | 27.566 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 734 | -2276 | 4.102 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 947 | -312 | 1.330 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3039 | 2276 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3059 | 2936 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.759 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 55 | 28 | 0.492 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 159 | 100 | 0.370 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 308 | -85 | 1.276 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.564 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 649 | 241 | 0.629 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 3 | -58 | 21.963 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 127 | -97 | 1.770 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 677 | -2402 | 4.550 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.307 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.336 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -169 | -619 | -2.670 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.274 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.678 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.330 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 120 | -51 | 1.421 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 799 | 249 | 0.688 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 402 | -204 | 1.508 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 420 | 186 | 0.557 |
HCCN | cyanomethylene | 5 | Π | 129 | -379 | -508 | -0.340 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.656 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -194 | -596 | -2.072 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 412 | -1379 | 4.348 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 133 | -59 | 1.440 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 646 | -386 | 1.598 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1041 | 394 | 0.621 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 490 | -417 | 1.853 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 970 | 478 | 0.507 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 84 | -36 | 1.434 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 689 | -415 | 1.603 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 139 | 76 | 0.453 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 418 | 138 | 0.670 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 144 | -52 | 1.360 | |
C3 | carbon trimer | 3 | Πu | 63 | 124 | 61 | 0.511 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 731 | -269 | 1.368 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1140 | 529 | 0.536 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1571 | -612 | 1.389 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2174 | 573 | 0.737 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 362 | -270 | 1.745 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 546 | -239 | 1.439 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.524 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.673 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 342 | 106 | 0.691 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 221 | -106 | 1.478 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.329 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.301 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1050 | -359 | 1.341 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.659 | |
H2OH2O | water dimer | 12 | A" | 88 | 58 | -30 | 1.526 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.433 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 23 | -25 | 2.103 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.388 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 578 | 263 | 0.545 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2205 | 584 | 0.735 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 483 | -309 | 1.639 | |
ONNO | NO dimer | 2 | A1 | 239 | 377 | 138 | 0.635 | |
ONNO | NO dimer | 3 | A1 | 135 | 337 | 203 | 0.399 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.525 |
ONNO | NO dimer | 6 | B2 | 429 | 706 | 277 | 0.608 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1108 | -379 | 1.342 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 143 | -69 | 1.479 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 549 | 169 | 0.692 |