Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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/daug-cc-pVTZ
Calculated values were scaled by 0.9046.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.651 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 89 | -48 | 1.542 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 141 | -118 | 1.835 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 352 | 268 | 0.239 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 189 | -100 | 1.527 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 7 | -80 | 13.317 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 81 | -29 | 1.362 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.678 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 59 | 32 | 0.454 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 152 | 93 | 0.389 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 138 | -116 | 1.837 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 368 | 114 | 0.690 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 608 | 200 | 0.671 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 131 | -109 | 1.834 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 991 | -400 | 1.403 | |
C6H4 | Benzyne | 24 | B2 | 472 | 293 | -179 | 1.613 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3456 | 856 | 0.752 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 49 | -113 | 3.278 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -80 | -141 | -0.765 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 550 | 326 | 0.407 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 700 | -2379 | 4.401 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 100 | -231 | 3.300 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 463 | 193 | 0.583 | |
CH3OCH2CN | Methoxyacetonitrile | 6 | A | 2245 | 2899 | 654 | 0.774 | |
CH3OCH2CN | Methoxyacetonitrile | 7 | A | 1472 | 2872 | 1400 | 0.512 | |
CH3OCH2CN | Methoxyacetonitrile | 8 | A | 1452 | 2872 | 1420 | 0.506 | |
CH3OCH2CN | Methoxyacetonitrile | 9 | A | 1439 | 2846 | 1407 | 0.506 | |
CH3OCH2CN | Methoxyacetonitrile | 10 | A | 1431 | 2846 | 1415 | 0.503 | |
CH3OCH2CN | Methoxyacetonitrile | 11 | A | 1368 | 2338 | 970 | 0.585 | |
CH3OCH2CN | Methoxyacetonitrile | 12 | A | 1287 | 2338 | 1051 | 0.550 | |
CH3OCH2CN | Methoxyacetonitrile | 16 | A | 1016 | 1466 | 450 | 0.693 | |
CH3OCH2CN | Methoxyacetonitrile | 17 | A | 925 | 1464 | 539 | 0.632 | |
CH3OCH2CN | Methoxyacetonitrile | 18 | A | 890 | 1464 | 574 | 0.608 | |
CH3OCH2CN | Methoxyacetonitrile | 19 | A | 586 | 1450 | 864 | 0.404 | |
CH3OCH2CN | Methoxyacetonitrile | 20 | A | 404 | 1450 | 1046 | 0.279 | |
CH3OCH2CN | Methoxyacetonitrile | 21 | A | 347 | 1377 | 1030 | 0.252 | |
CH3OCH2CN | Methoxyacetonitrile | 22 | A | 243 | 1377 | 1134 | 0.177 | |
CH3OCH2CN | Methoxyacetonitrile | 23 | A | 170 | 1297 | 1127 | 0.131 | |
CH3OCH2CN | Methoxyacetonitrile | 24 | A | 113 | 1297 | 1184 | 0.087 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 552 | 180 | 0.674 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 1006 | 456 | 0.546 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 374 | -232 | 1.621 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 361 | 127 | 0.649 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 214 | -120 | 1.562 | |
HCCN | cyanomethylene | 5 | Π | 129 | -378 | -507 | -0.341 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -297 | -699 | -1.353 | |
C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 456 | 138 | 0.697 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1039 | 409 | 0.606 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 516 | 156 | 0.698 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1034 | 420 | 0.594 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 411 | 146 | 0.645 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 60 | -22 | 1.359 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 383 | 142 | 0.629 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 322 | 117 | 0.637 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 627 | 213 | 0.660 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 112 | 49 | 0.564 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 407 | 127 | 0.688 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 568 | -187 | 1.328 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 839 | -366 | 1.436 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 851 | -287 | 1.337 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 527 | -474 | 1.900 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -272 | -468 | -0.722 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 919 | -308 | 1.335 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 505 | -186 | 1.368 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1515 | -668 | 1.441 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2097 | 496 | 0.764 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 714 | -251 | 1.352 | |
Br3- | tribromide anion | 2 | Σu | 214 | 73 | -141 | 2.934 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 195 | -73 | 1.377 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3051 | 499 | 0.836 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1086 | -357 | 1.329 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 698 | 284 | 0.593 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 431 | 230 | 0.467 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 479 | -306 | 1.640 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 204 | -355 | 2.738 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 383 | -279 | 1.726 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -151 | -478 | -2.160 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 405 | -167 | 1.411 | |
F3- | trifluoride anion | 2 | Σu | 550 | -568 | -1118 | -0.969 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.465 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3254 | 449 | 0.862 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 3 | -45 | 17.613 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.372 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 570 | 255 | 0.553 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2928 | 720 | 0.754 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2319 | 698 | 0.699 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 348 | -142 | 1.410 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 543 | -365 | 1.672 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 541 | -211 | 1.390 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 429 | -363 | 1.845 | |
ONNO | NO dimer | 2 | A1 | 239 | 527 | 288 | 0.454 | |
ONNO | NO dimer | 3 | A1 | 135 | 385 | 250 | 0.350 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -61 | -178 | -1.903 |
ONNO | NO dimer | 6 | B2 | 429 | 880 | 450 | 0.488 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 697 | 291 | 0.582 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 686 | 306 | 0.554 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 698 | -312 | 1.448 |