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/aug-cc-pVDZ
Calculated values were scaled by 0.9106.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.650 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 88 | -49 | 1.553 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 127 | -132 | 2.035 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 294 | 94 | 0.679 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 347 | 263 | 0.242 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 163 | -125 | 1.767 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.692 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 44 | -16 | 1.359 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 140 | -114 | 1.818 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 367 | 113 | 0.693 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 625 | 217 | 0.652 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 132 | -108 | 1.817 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1000 | -391 | 1.391 | |
C6H4 | Benzyne | 24 | B2 | 472 | 263 | -209 | 1.798 | |
C2H3NO3 | Oxamic acid | 1 | A' | 3340 | 3741 | 401 | 0.893 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3480 | 880 | 0.747 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 50 | -112 | 3.223 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -100 | -161 | -0.612 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 531 | 307 | 0.422 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 695 | -2384 | 4.431 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.468 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 95 | -91 | 1.949 |
C6H6 | Benzvalene | 10 | A1 | 996 | 752 | -244 | 1.325 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 461 | 191 | 0.585 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 128 | -322 | 3.506 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 125 | -46 | 1.363 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 827 | 278 | 0.664 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 383 | -224 | 1.585 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 693 | 211 | 0.696 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 364 | 130 | 0.642 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 134 | -200 | 2.493 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 858 | -278 | 1.323 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 144 | -120 | 1.834 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 94 | -264 | 3.806 |
HCCN | cyanomethylene | 5 | Π | 129 | -428 | -557 | -0.301 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.657 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -319 | -721 | -1.260 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2285 | 412 | 0.820 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1017 | 387 | 0.619 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 523 | 163 | 0.689 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1012 | 398 | 0.607 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 412 | 147 | 0.644 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 54 | -28 | 1.525 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 388 | 147 | 0.621 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 323 | 118 | 0.635 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 629 | 215 | 0.658 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 107 | 44 | 0.589 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 38 | -71 | 2.888 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 409 | 129 | 0.685 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 554 | -201 | 1.363 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 808 | -396 | 1.491 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 740 | -398 | 1.538 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 528 | -474 | 1.898 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -315 | -511 | -0.624 | |
C3 | carbon trimer | 3 | Πu | 63 | -86 | -150 | -0.733 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 420 | -191 | 1.456 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 916 | -310 | 1.339 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 506 | -185 | 1.367 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1514 | -669 | 1.442 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2095 | 494 | 0.764 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 681 | -284 | 1.417 | |
Br3- | tribromide anion | 2 | Σu | 214 | 88 | -126 | 2.434 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 201 | -67 | 1.333 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3061 | 509 | 0.834 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 479 | -306 | 1.637 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 207 | -352 | 2.705 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 381 | -281 | 1.737 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -115 | -442 | -2.848 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 398 | -174 | 1.437 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 580 | 340 | 0.414 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.327 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 436 | -164 | 1.377 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1055 | -354 | 1.336 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 471 | 163 | 0.653 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 302 | -190 | 1.628 | |
F3- | trifluoride anion | 2 | Σu | 550 | -507 | -1057 | -1.086 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 242 | -133 | 1.548 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3294 | 489 | 0.852 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -46 | 23.878 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 455 | 171 | 0.624 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.378 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2962 | 754 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2336 | 715 | 0.694 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 347 | -143 | 1.412 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 510 | -398 | 1.780 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 503 | -249 | 1.496 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 418 | -374 | 1.894 | |
ONNO | NO dimer | 2 | A1 | 239 | 522 | 283 | 0.458 | |
ONNO | NO dimer | 3 | A1 | 135 | 392 | 257 | 0.343 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -70 | -187 | -1.669 |
ONNO | NO dimer | 6 | B2 | 429 | 882 | 452 | 0.487 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 688 | 282 | 0.590 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 818 | -280 | 1.342 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 693 | 313 | 0.549 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 670 | -340 | 1.508 |