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/cc-pVTZ
Calculated values were scaled by 0.9101.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.648 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 89 | -48 | 1.547 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 163 | -96 | 1.591 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.698 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 352 | 268 | 0.239 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 143 | -146 | 2.017 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 22 | -65 | 3.983 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 83 | -27 | 1.331 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.673 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 60 | 33 | 0.448 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 154 | 95 | 0.383 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 43 | -17 | 1.411 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 138 | -116 | 1.836 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 372 | 118 | 0.683 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 621 | 213 | 0.657 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 130 | -110 | 1.849 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 999 | -392 | 1.393 | |
C6H4 | Benzyne | 24 | B2 | 472 | 294 | -178 | 1.606 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3481 | 881 | 0.747 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 49 | -113 | 3.295 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -71 | -132 | -0.863 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 545 | 321 | 0.411 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 704 | -2375 | 4.373 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 460 | 190 | 0.588 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 57 | -393 | 7.848 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 127 | -44 | 1.350 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 552 | 180 | 0.673 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 856 | 307 | 0.642 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 365 | -241 | 1.659 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 705 | 223 | 0.684 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 365 | 131 | 0.642 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 212 | -122 | 1.577 | |
HCCN | cyanomethylene | 5 | Π | 129 | -379 | -508 | -0.340 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 340 | -130 | 1.382 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.656 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -302 | -704 | -1.330 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1046 | 416 | 0.602 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 517 | 157 | 0.696 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1041 | 427 | 0.590 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 1.985 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 415 | 150 | 0.638 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 60 | -22 | 1.363 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 393 | 152 | 0.613 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 329 | 124 | 0.623 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 633 | 219 | 0.655 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 111 | 48 | 0.566 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 411 | 131 | 0.681 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 844 | -360 | 1.427 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 854 | -284 | 1.332 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 536 | -466 | 1.868 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -276 | -472 | -0.711 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 427 | -184 | 1.432 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 924 | -302 | 1.326 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 507 | -184 | 1.364 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1524 | -659 | 1.432 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2110 | 509 | 0.759 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 724 | -242 | 1.334 | |
Br3- | tribromide anion | 2 | Σu | 214 | 84 | -130 | 2.553 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 201 | -67 | 1.335 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1092 | -351 | 1.321 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 696 | 283 | 0.594 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 433 | 231 | 0.465 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 481 | -304 | 1.631 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 205 | -354 | 2.722 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 386 | -276 | 1.716 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -119 | -446 | -2.753 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 407 | -165 | 1.404 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 581 | 341 | 0.413 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 439 | -161 | 1.366 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1062 | -347 | 1.327 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 314 | -178 | 1.565 | |
F3- | trifluoride anion | 2 | Σu | 550 | -456 | -1006 | -1.206 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 261 | -115 | 1.440 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3271 | 466 | 0.858 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -45 | 19.799 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2946 | 738 | 0.750 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2339 | 718 | 0.693 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 349 | -141 | 1.404 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 525 | -383 | 1.731 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 547 | -205 | 1.374 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 431 | -361 | 1.837 | |
ONNO | NO dimer | 2 | A1 | 239 | 515 | 275 | 0.465 | |
ONNO | NO dimer | 3 | A1 | 135 | 392 | 258 | 0.343 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 7 | -110 | 16.505 |
ONNO | NO dimer | 6 | B2 | 429 | 889 | 460 | 0.483 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 701 | 295 | 0.579 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 702 | 322 | 0.541 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 702 | -308 | 1.439 |