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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/cc-pVDZ
Calculated values were scaled by 0.908.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 173 | 60 | 0.655 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 85 | -52 | 1.610 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 313 | 113 | 0.640 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 339 | 255 | 0.248 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -160 | -449 | -1.805 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 26 | -61 | 3.350 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.693 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 66 | 39 | 0.410 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 160 | 101 | 0.369 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.526 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 148 | -106 | 1.718 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 372 | 118 | 0.682 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 681 | 273 | 0.599 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 127 | -113 | 1.889 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1005 | -386 | 1.384 | |
C6H4 | Benzyne | 24 | B2 | 472 | 276 | -196 | 1.712 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 224 | -91 | 1.404 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 45 | -117 | 3.566 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -21 | -82 | -2.903 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 515 | 291 | 0.435 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 698 | -2380 | 4.408 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 750 | -246 | 1.328 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 442 | 172 | 0.611 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -199 | -649 | -2.262 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.677 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 845 | 295 | 0.650 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 301 | -306 | 2.016 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 728 | 246 | 0.662 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 377 | 143 | 0.621 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 858 | -278 | 1.324 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 133 | -131 | 1.981 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 91 | -267 | 3.919 |
HCCN | cyanomethylene | 5 | Π | 129 | -393 | -522 | -0.328 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.657 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -351 | -753 | -1.146 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2304 | 431 | 0.813 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 983 | 353 | 0.641 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 984 | 370 | 0.624 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 38 | -34 | 1.914 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 548 | -242 | 1.440 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 316 | -102 | 1.324 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 411 | 146 | 0.645 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 385 | 144 | 0.626 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 330 | 125 | 0.621 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 619 | 205 | 0.669 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 123 | 60 | 0.513 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 413 | 133 | 0.678 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 798 | -406 | 1.508 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 738 | -400 | 1.542 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 540 | -462 | 1.856 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -317 | -513 | -0.619 | |
C3 | carbon trimer | 3 | Πu | 63 | 97 | 34 | 0.651 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 414 | -197 | 1.476 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 915 | -311 | 1.340 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 506 | -185 | 1.365 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1516 | -667 | 1.440 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2098 | 497 | 0.763 | |
HOClO | Chlorous acid | 3 | A | 978 | 737 | -241 | 1.327 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 702 | -264 | 1.376 | |
Br3- | tribromide anion | 2 | Σu | 214 | 120 | -94 | 1.785 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 530 | -186 | 1.351 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 615 | -225 | 1.366 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 476 | -309 | 1.648 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 202 | -357 | 2.768 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 378 | -284 | 1.751 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 94 | -233 | 3.464 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 390 | -182 | 1.465 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 576 | 336 | 0.417 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 776 | -260 | 1.335 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 433 | -167 | 1.387 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1048 | -361 | 1.344 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 473 | 165 | 0.651 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 306 | -186 | 1.607 | |
F3- | trifluoride anion | 2 | Σu | 550 | 64 | -486 | 8.607 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 237 | -138 | 1.581 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3251 | 447 | 0.863 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -46 | 24.871 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.379 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2962 | 754 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2349 | 728 | 0.690 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 344 | -146 | 1.426 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 423 | -485 | 2.147 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 505 | -247 | 1.488 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 423 | -369 | 1.873 | |
ONNO | NO dimer | 2 | A1 | 239 | 462 | 223 | 0.518 | |
ONNO | NO dimer | 3 | A1 | 135 | 396 | 262 | 0.339 | |
ONNO | NO dimer | 6 | B2 | 429 | 885 | 456 | 0.485 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 675 | 269 | 0.602 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 818 | -280 | 1.342 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 696 | 316 | 0.546 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 648 | -362 | 1.559 |