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
HF/CEP-31G*
Calculated values were scaled by 0.898.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 168 | 55 | 0.671 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 91 | -46 | 1.500 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 307 | 107 | 0.651 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 396 | 312 | 0.212 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -166 | -454 | -1.743 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 77 | -33 | 1.428 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.776 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 51 | 24 | 0.530 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 142 | 83 | 0.414 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.570 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 177 | -77 | 1.432 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 680 | 272 | 0.600 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 120 | -120 | 1.993 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 992 | -399 | 1.402 | |
C6H4 | Benzyne | 24 | B2 | 472 | 82 | -390 | 5.744 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3451 | 851 | 0.753 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 30 | -132 | 5.451 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 159 | 98 | 0.384 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 539 | 315 | 0.415 |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -241 | -691 | -1.870 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 367 | 111 | 0.698 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.684 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 123 | -48 | 1.386 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 844 | 295 | 0.651 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 288 | -319 | 2.107 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 783 | 301 | 0.616 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 372 | 138 | 0.630 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 848 | -288 | 1.340 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 142 | -122 | 1.854 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 97 | -261 | 3.674 |
HCCN | cyanomethylene | 5 | Π | 129 | -455 | -584 | -0.283 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 197 | -133 | 1.671 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 305 | -164 | 1.539 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 283 | 93 | 0.670 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -388 | -790 | -1.037 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 950 | -332 | 1.349 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1044 | 414 | 0.604 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1030 | 416 | 0.596 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 4704 | 1794 | 0.619 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 409 | 144 | 0.649 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 52 | -30 | 1.582 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 413 | 172 | 0.584 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 326 | 121 | 0.628 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 608 | 194 | 0.681 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 96 | 33 | 0.654 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 224 | 115 | 0.486 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 789 | -415 | 1.526 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 779 | -359 | 1.461 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 183 | 71 | 0.611 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -355 | -552 | -0.553 | |
C3 | carbon trimer | 3 | Πu | 63 | 260 | 196 | 0.244 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 413 | -198 | 1.480 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 873 | -354 | 1.405 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 441 | -250 | 1.567 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1502 | -681 | 1.453 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2078 | 477 | 0.770 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 698 | -268 | 1.384 | |
C2H4O4 | Formic acid dimer | 17 | Bu | 3084 | 3496 | 412 | 0.882 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 186 | -82 | 1.442 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 644 | 231 | 0.642 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 402 | 200 | 0.502 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 476 | -309 | 1.648 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 216 | -343 | 2.582 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 383 | -279 | 1.728 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -82 | -409 | -3.979 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 343 | -229 | 1.669 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 582 | 342 | 0.412 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 755 | -281 | 1.372 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 421 | -179 | 1.425 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1052 | -357 | 1.339 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 479 | 171 | 0.643 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 305 | -187 | 1.611 | |
F3- | trifluoride anion | 2 | Σu | 550 | -417 | -967 | -1.320 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -116 | 1.446 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3317 | 512 | 0.846 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -45 | 19.582 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.402 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2982 | 774 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2316 | 695 | 0.700 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.466 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 510 | -398 | 1.780 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 537 | -215 | 1.401 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 463 | -329 | 1.709 | |
ONNO | NO dimer | 2 | A1 | 239 | 571 | 332 | 0.419 | |
ONNO | NO dimer | 3 | A1 | 135 | 387 | 253 | 0.347 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -126 | -243 | -0.925 |
ONNO | NO dimer | 6 | B2 | 429 | 864 | 435 | 0.497 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 681 | 275 | 0.596 | |
C60 | Buckminsterfullerene | 14 | T2g | 614 | -388 | -1002 | -1.582 | |
C60 | Buckminsterfullerene | 23 | Gg | 758 | 552 | -206 | 1.373 | |
C60 | Buckminsterfullerene | 30 | Gu | 707 | 346 | -361 | 2.045 | |
C60 | Buckminsterfullerene | 31 | Gu | 354 | -229 | -583 | -1.544 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 813 | -285 | 1.350 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 714 | 334 | 0.533 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 666 | -344 | 1.517 |