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/Def2TZVPP
Calculated values were scaled by 0.9064.
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 | 89 | -48 | 1.542 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 137 | -122 | 1.891 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 350 | 266 | 0.240 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 477 | -227 | 1.477 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.453 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 170 | -119 | 1.700 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 17 | -70 | 5.084 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 81 | -29 | 1.351 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.672 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 59 | 32 | 0.456 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 153 | 94 | 0.386 | |
C4H5N | Pyrrole | 1 | A1 | 3531 | 876 | -2655 | 4.032 | |
C4H5N | Pyrrole | 2 | A1 | 3149 | 994 | -2155 | 3.169 | |
C4H5N | Pyrrole | 3 | A1 | 3128 | 1039 | -2089 | 3.011 | |
C4H5N | Pyrrole | 7 | A1 | 1075 | 3073 | 1999 | 0.350 | |
C4H5N | Pyrrole | 8 | A1 | 1017 | 3094 | 2077 | 0.329 | |
C4H5N | Pyrrole | 9 | A1 | 882 | 3554 | 2672 | 0.248 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 611 | -253 | 1.415 | |
C4H5N | Pyrrole | 12 | A2 | 614 | 904 | 290 | 0.679 | |
C4H5N | Pyrrole | 13 | B1 | 827 | 456 | -371 | 1.813 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 886 | 411 | 0.536 | |
C4H5N | Pyrrole | 17 | B2 | 3143 | 856 | -2287 | 3.672 | |
C4H5N | Pyrrole | 18 | B2 | 3119 | 1045 | -2074 | 2.986 | |
C4H5N | Pyrrole | 19 | B2 | 1519 | 1121 | -398 | 1.355 | |
C4H5N | Pyrrole | 22 | B2 | 1134 | 1558 | 424 | 0.728 | |
C4H5N | Pyrrole | 23 | B2 | 1049 | 3062 | 2013 | 0.343 | |
C4H5N | Pyrrole | 24 | B2 | 866 | 3088 | 2223 | 0.280 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 42 | -18 | 1.421 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 138 | -116 | 1.840 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 370 | 116 | 0.687 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 610 | 202 | 0.669 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 130 | -110 | 1.844 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 994 | -397 | 1.400 | |
C6H4 | Benzyne | 24 | B2 | 472 | 296 | -176 | 1.595 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3469 | 869 | 0.749 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 48 | -114 | 3.384 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -71 | -132 | -0.864 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 553 | 329 | 0.406 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 703 | -2376 | 4.381 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 100 | -231 | 3.306 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 463 | 193 | 0.583 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 120 | -330 | 3.735 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 554 | 182 | 0.671 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 1010 | 460 | 0.544 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 373 | -233 | 1.624 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 698 | 216 | 0.691 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 362 | 128 | 0.646 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 854 | -282 | 1.331 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 133 | -131 | 1.991 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 91 | -267 | 3.941 |
HCCN | cyanomethylene | 5 | Π | 129 | -374 | -503 | -0.345 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 349 | -120 | 1.345 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -280 | -682 | -1.434 | |
C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 463 | 145 | 0.686 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1041 | 411 | 0.605 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 517 | 157 | 0.696 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1035 | 421 | 0.593 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 38 | -34 | 1.887 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 412 | 147 | 0.643 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 58 | -24 | 1.405 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 387 | 146 | 0.622 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 325 | 120 | 0.631 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 629 | 215 | 0.659 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 109 | 46 | 0.580 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 410 | 130 | 0.684 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 848 | -356 | 1.420 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 532 | -469 | 1.882 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -270 | -467 | -0.726 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 926 | -300 | 1.324 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 506 | -185 | 1.365 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 670 | 316 | 0.528 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1518 | -665 | 1.438 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2101 | 500 | 0.762 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 722 | -243 | 1.337 | |
Br3- | tribromide anion | 2 | Σu | 214 | 81 | -133 | 2.654 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 197 | -71 | 1.363 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 708 | 294 | 0.585 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 436 | 235 | 0.462 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 479 | -306 | 1.637 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 205 | -354 | 2.725 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 385 | -277 | 1.719 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -127 | -454 | -2.566 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 416 | -156 | 1.374 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 579 | 339 | 0.414 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 438 | -162 | 1.369 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1058 | -351 | 1.332 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.639 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 315 | -177 | 1.561 | |
F3- | trifluoride anion | 2 | Σu | 550 | -508 | -1058 | -1.083 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.432 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3263 | 458 | 0.860 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -46 | 25.559 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.365 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 571 | 256 | 0.551 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2936 | 728 | 0.752 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2328 | 707 | 0.696 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 348 | -142 | 1.407 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 527 | -381 | 1.722 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 555 | -197 | 1.354 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 432 | -360 | 1.834 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 499 | 283 | 0.433 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 199 | -271 | 2.362 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 701 | 295 | 0.579 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 691 | 311 | 0.550 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 707 | -303 | 1.429 |