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
B3PW91/6-31G(2df,p)
Calculated values were scaled by 0.9614.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.633 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.305 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.331 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 169 | -89 | 1.528 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 74 | -19 | 1.254 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 311 | 111 | 0.643 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.305 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -455 | -539 | -0.185 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 169 | -120 | 1.712 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 123 | -49 | 1.401 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 209 | -67 | 1.319 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.559 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.414 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2999 | 2728 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.681 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 173 | 114 | 0.340 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 104 | -26 | 1.250 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.252 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 133 | -121 | 1.910 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 101 | -139 | 2.370 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1011 | -380 | 1.376 | |
C6H4 | Benzyne | 24 | B2 | 472 | 349 | -123 | 1.351 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.682 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3481 | 881 | 0.747 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.316 | |
C3H6O | Oxetane | 18 | B1 | 90 | 61 | -29 | 1.467 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 120 | -104 | 1.871 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 99 | -35 | 1.349 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 672 | -2407 | 4.585 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 203 | -56 | 1.279 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.337 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -82 | -532 | -5.460 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.310 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.314 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 577 | -170 | 1.294 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 124 | -46 | 1.368 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 452 | -154 | 1.342 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.555 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 861 | -275 | 1.320 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 149 | -115 | 1.773 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.592 |
HCCN | cyanomethylene | 5 | Π | 129 | -241 | -370 | -0.534 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.654 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 104 | -298 | 3.855 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 749 | -1042 | 2.391 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 109 | -83 | 1.765 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 93 | -27 | 1.295 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 798 | -305 | 1.383 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 143 | 80 | 0.440 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 435 | 155 | 0.644 | |
C3 | carbon trimer | 3 | Πu | 63 | 128 | 65 | 0.495 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 591 | 310 | 0.475 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 341 | -618 | 2.812 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1557 | -626 | 1.402 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2154 | 553 | 0.743 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 391 | -242 | 1.618 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 87 | -114 | 2.310 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 639 | -188 | 1.293 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 561 | -224 | 1.400 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 195 | -364 | 2.865 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.663 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.336 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 465 | -135 | 1.289 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.374 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.676 | |
H2OH2O | water dimer | 7 | A' | 143 | 206 | 63 | 0.695 | |
H2OH2O | water dimer | 8 | A' | 103 | 155 | 52 | 0.664 | |
H2OH2O | water dimer | 11 | A" | 108 | 168 | 60 | 0.643 | |
H2OH2O | water dimer | 12 | A" | 88 | 55 | -33 | 1.599 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.454 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 87 | 39 | 0.552 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.379 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 574 | 259 | 0.549 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 287 | -202 | 1.706 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2231 | 610 | 0.726 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 325 | -165 | 1.509 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.614 | |
ONNO | NO dimer | 1 | A1 | 1868 | 404 | -1464 | 4.627 | |
ONNO | NO dimer | 5 | B2 | 1789 | 714 | -1075 | 2.505 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 75 | -25 | 1.327 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 129 | -83 | 1.638 |