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/6-311G*
Calculated values were scaled by 0.9044.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.659 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 89 | -48 | 1.538 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 325 | 125 | 0.615 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 369 | 285 | 0.228 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 466 | -238 | 1.510 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.452 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 97 | -192 | 2.976 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 78 | -32 | 1.405 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.702 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 56 | 29 | 0.486 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 150 | 91 | 0.394 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.526 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 146 | -108 | 1.743 |
KCN | Potassium cyanide | 3 | A' | 139 | 102 | -37 | 1.360 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 372 | 118 | 0.683 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 634 | 226 | 0.643 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 122 | -118 | 1.966 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 997 | -394 | 1.395 | |
C6H4 | Benzyne | 24 | B2 | 472 | 297 | -175 | 1.590 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3490 | 890 | 0.745 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 52 | -110 | 3.103 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -37 | -98 | -1.644 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 532 | 308 | 0.421 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 698 | -2380 | 4.409 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.470 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 469 | 199 | 0.576 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -219 | -669 | -2.053 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 367 | -353 | 1.960 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 301 | -154 | 1.510 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.675 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 117 | -54 | 1.466 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 841 | 291 | 0.654 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 289 | -318 | 2.100 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 766 | 284 | 0.629 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 391 | 157 | 0.599 |
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 | 129 | -135 | 2.044 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 91 | -267 | 3.945 |
HCCN | cyanomethylene | 5 | Π | 129 | -391 | -520 | -0.329 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 301 | -168 | 1.557 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -357 | -759 | -1.125 | |
CuCl | Copper monochloride | 1 | Σ | 414 | 303 | -111 | 1.367 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2294 | 421 | 0.817 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1031 | 401 | 0.611 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 515 | 155 | 0.699 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1020 | 406 | 0.602 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 2.018 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 34 | -86 | 3.505 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 277 | -110 | 1.398 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 569 | -221 | 1.388 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 419 | 154 | 0.632 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 401 | 160 | 0.601 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 334 | 129 | 0.614 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 621 | 207 | 0.666 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 115 | 52 | 0.549 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 406 | 126 | 0.690 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 812 | -392 | 1.483 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 839 | -300 | 1.357 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 495 | -506 | 2.023 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2 | -1031 | 676.360 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -297 | -493 | -0.662 | |
C3 | carbon trimer | 3 | Πu | 63 | 114 | 51 | 0.555 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 413 | -198 | 1.480 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 406 | -188 | 1.463 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 499 | -192 | 1.384 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 648 | 294 | 0.547 | |
Fe(CO)5 | Iron pentacarbonyl | 4 | A1' | 413 | 199 | -214 | 2.076 | |
Fe(CO)5 | Iron pentacarbonyl | 8 | A2" | 429 | 258 | -171 | 1.660 | |
Fe(CO)5 | Iron pentacarbonyl | 12 | E' | 543 | 407 | -135 | 1.332 | |
Fe(CO)5 | Iron pentacarbonyl | 14 | E' | 105 | 75 | -30 | 1.393 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 39 | -35 | 1.902 | |
Fe(CO)5 | Iron pentacarbonyl | 17 | E" | 375 | 259 | -116 | 1.446 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1530 | -653 | 1.427 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2117 | 516 | 0.756 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 692 | -262 | 1.379 | |
Br3- | tribromide anion | 2 | Σu | 214 | 90 | -124 | 2.371 | |
C2H4O4 | Formic acid dimer | 17 | Bu | 3084 | 3534 | 450 | 0.873 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 30 | -384 | 13.929 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 15 | -186 | 13.100 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 478 | -307 | 1.643 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 207 | -352 | 2.705 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 382 | -280 | 1.734 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -143 | -470 | -2.285 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 394 | -178 | 1.452 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 578 | 338 | 0.415 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.328 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 435 | -165 | 1.378 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.655 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 313 | -179 | 1.570 | |
F3- | trifluoride anion | 2 | Σu | 550 | -209 | -759 | -2.638 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 266 | -109 | 1.412 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3293 | 488 | 0.852 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 3 | -44 | 13.863 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.368 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 266 | -179 | 1.671 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 583 | 268 | 0.540 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2956 | 748 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2335 | 714 | 0.694 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 347 | -143 | 1.412 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 459 | -449 | 1.977 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 517 | -235 | 1.454 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 432 | -361 | 1.836 | |
ONNO | NO dimer | 2 | A1 | 239 | 504 | 265 | 0.475 | |
ONNO | NO dimer | 3 | A1 | 135 | 396 | 261 | 0.340 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 44 | -73 | 2.652 |
ONNO | NO dimer | 6 | B2 | 429 | 893 | 464 | 0.481 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 669 | 263 | 0.607 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 825 | -273 | 1.331 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 709 | 329 | 0.536 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 667 | -343 | 1.515 |