![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
B1B95/6-31G(2df,p)
Calculated values were scaled by 0.9577.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 173 | 60 | 0.652 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 180 | -60 | 1.333 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.333 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 100 | -26 | 1.259 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 98 | -161 | 2.642 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 312 | 112 | 0.641 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 198 | -64 | 1.321 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -480 | -564 | -0.175 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 173 | -115 | 1.665 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.413 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 49 | -19 | 1.376 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 198 | -78 | 1.397 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 171 | -48 | 1.284 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 73 | -63 | 1.870 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 47 | -63 | 2.320 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 401 | -1041 | 3.598 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3011 | 2740 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.681 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 55 | 28 | 0.487 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 175 | 116 | 0.338 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 229 | -60 | 1.260 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.350 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 96 | -39 | 1.400 |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 145 | -109 | 1.748 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 57 | -18 | 1.327 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 549 | -170 | 1.310 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 134 | -106 | 1.794 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1018 | -373 | 1.367 | |
C6H4 | Benzyne | 24 | B2 | 472 | 334 | -138 | 1.411 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 292 | 89 | 0.696 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3475 | 875 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 74 | -88 | 2.198 | |
C3H6O | Oxetane | 18 | B1 | 90 | 30 | -60 | 3.031 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 100 | -34 | 1.342 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2404 | 4.565 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 280 | 143 | 0.490 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.280 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 93 | -24 | 1.258 |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -126 | -576 | -3.563 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 139 | -161 | 2.159 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.312 | |
CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 37 | A | 215 | 168 | -47 | 1.282 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.697 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.315 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 584 | -163 | 1.279 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 428 | -178 | 1.416 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 432 | 198 | 0.541 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 859 | -277 | 1.322 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 147 | -117 | 1.799 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.632 |
HCCN | cyanomethylene | 5 | Π | 129 | -186 | -315 | -0.692 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 28 | -374 | 14.243 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | -8861 | -11056 | -0.248 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | -7983 | -8560 | -0.072 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 716 | -1074 | 2.500 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 109 | -83 | 1.762 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 792 | -312 | 1.393 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 149 | 86 | 0.423 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 442 | 162 | 0.634 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 162 | 50 | 0.691 | |
C3 | carbon trimer | 3 | Πu | 63 | 122 | 59 | 0.520 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 603 | 322 | 0.466 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1557 | -626 | 1.402 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2154 | 553 | 0.743 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 141 | -49 | 1.346 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 393 | -240 | 1.611 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 642 | -185 | 1.289 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.373 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 204 | -355 | 2.746 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 385 | -277 | 1.720 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 258 | -69 | 1.268 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 357 | -90 | 1.253 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 584 | 344 | 0.411 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.277 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.374 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 494 | 186 | 0.624 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.652 | |
H2OH2O | water dimer | 11 | A" | 108 | 162 | 54 | 0.666 | |
H2OH2O | water dimer | 12 | A" | 88 | 57 | -31 | 1.531 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -114 | 1.434 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 74 | 26 | 0.646 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.377 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 565 | 250 | 0.557 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 291 | -198 | 1.680 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2252 | 631 | 0.720 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 321 | -169 | 1.525 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 488 | -304 | 1.622 | |
ONNO | NO dimer | 2 | A1 | 239 | 398 | 159 | 0.601 | |
ONNO | NO dimer | 3 | A1 | 135 | 325 | 191 | 0.413 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 234 | 117 | 0.499 |
ONNO | NO dimer | 6 | B2 | 429 | 724 | 295 | 0.593 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 76 | -24 | 1.317 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 133 | -79 | 1.591 |