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
HSEh1PBE/6-31G*
Calculated values were scaled by 0.951.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.649 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.293 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.352 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 73 | -20 | 1.278 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 333 | 133 | 0.601 |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 306 | 92 | 0.699 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 139 | -150 | 2.076 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.449 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 47 | -21 | 1.450 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -25 | -112 | -3.438 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 47 | -63 | 2.354 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.542 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2991 | 2720 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.670 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 167 | 108 | 0.354 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.862 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 143 | -111 | 1.782 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.288 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 507 | -212 | 1.418 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 103 | -137 | 2.338 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1016 | -375 | 1.369 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 304 | 101 | 0.667 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3453 | 853 | 0.753 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.278 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 68 | -94 | 2.390 | |
C3H6O | Oxetane | 18 | B1 | 90 | 36 | -54 | 2.521 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 114 | 53 | 0.534 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 670 | -2409 | 4.597 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.302 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.338 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -91 | -541 | -4.948 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -145 | -445 | -2.067 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.692 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.334 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 591 | -156 | 1.264 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 893 | 343 | 0.616 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 441 | -166 | 1.376 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 423 | 189 | 0.553 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.313 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 150 | -114 | 1.765 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.581 |
HCCN | cyanomethylene | 5 | Π | 129 | -295 | -424 | -0.436 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.643 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 280 | -80 | 1.284 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 109 | -293 | 3.680 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 179 | -54 | 1.305 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 686 | -1105 | 2.612 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 337 | 130 | 0.614 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 798 | -306 | 1.383 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 142 | 79 | 0.445 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 173 | 64 | 0.630 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 403 | 123 | 0.694 | |
C3 | carbon trimer | 3 | Πu | 63 | 136 | 72 | 0.467 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 577 | 296 | 0.487 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1560 | -623 | 1.399 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2158 | 557 | 0.742 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 492 | -140 | 1.285 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 290 | -124 | 1.427 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 129 | -72 | 1.560 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.275 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 568 | -217 | 1.381 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 197 | -362 | 2.832 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.678 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 337 | 101 | 0.699 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 599 | 359 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.348 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.265 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1044 | -365 | 1.350 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 291 | -201 | 1.692 | |
H2OH2O | water dimer | 7 | A' | 143 | 229 | 86 | 0.625 | |
H2OH2O | water dimer | 11 | A" | 108 | 165 | 57 | 0.653 | |
H2OH2O | water dimer | 12 | A" | 88 | 30 | -58 | 2.955 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 250 | -125 | 1.499 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 88 | 40 | 0.546 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 207 | -77 | 1.370 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.386 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 592 | 277 | 0.532 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 263 | -226 | 1.860 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2235 | 614 | 0.725 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 329 | -161 | 1.491 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -298 | 1.602 | |
ONNO | NO dimer | 2 | A1 | 239 | 394 | 154 | 0.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 320 | 186 | 0.420 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 233 | 116 | 0.501 |
ONNO | NO dimer | 6 | B2 | 429 | 716 | 287 | 0.600 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 59 | -153 | 3.619 |