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/6-31G*
Calculated values were scaled by 0.8985.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.662 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 90 | -47 | 1.518 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 313 | 113 | 0.639 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 371 | 287 | 0.227 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 98 | -191 | 2.953 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 28 | -59 | 3.122 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.720 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 42 | 15 | 0.640 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 144 | 85 | 0.411 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.645 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 135 | -119 | 1.882 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 368 | 114 | 0.691 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 620 | 212 | 0.658 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 123 | -117 | 1.956 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 997 | -394 | 1.395 | |
C6H4 | Benzyne | 24 | B2 | 472 | 284 | -188 | 1.663 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3453 | 853 | 0.753 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 48 | -114 | 3.409 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 558 | 334 | 0.402 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 709 | -2370 | 4.343 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 97 | -234 | 3.425 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 410 | 140 | 0.659 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -222 | -672 | -2.027 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 634 | -275 | 1.433 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 14 | -49 | 4.592 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 217 | -83 | 1.385 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.675 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 121 | -50 | 1.410 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 277 | -330 | 2.193 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 769 | 287 | 0.627 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 370 | 136 | 0.632 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 174 | -161 | 1.923 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 127 | -137 | 2.084 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 88 | -270 | 4.052 |
HCCN | cyanomethylene | 5 | Π | 129 | -390 | -519 | -0.330 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 306 | -163 | 1.534 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -332 | -734 | -1.212 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 533 | -184 | 1.346 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1028 | 398 | 0.613 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1020 | 406 | 0.602 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 324 | 117 | 0.639 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 414 | 149 | 0.640 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 59 | -23 | 1.391 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 403 | 162 | 0.598 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 335 | 130 | 0.612 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 617 | 203 | 0.671 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 104 | 41 | 0.607 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 414 | 134 | 0.676 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 803 | -401 | 1.499 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 822 | -316 | 1.385 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 536 | -465 | 1.868 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -304 | -500 | -0.646 | |
C3 | carbon trimer | 3 | Πu | 63 | 137 | 74 | 0.462 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 421 | -190 | 1.452 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 908 | -318 | 1.350 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 487 | -204 | 1.420 | |
Fe(CO)5 | Iron pentacarbonyl | 4 | A1' | 413 | 201 | -213 | 2.060 | |
Fe(CO)5 | Iron pentacarbonyl | 5 | A2' | 383 | 276 | -107 | 1.388 | |
Fe(CO)5 | Iron pentacarbonyl | 8 | A2" | 429 | 260 | -169 | 1.647 | |
Fe(CO)5 | Iron pentacarbonyl | 11 | E' | 645 | 462 | -183 | 1.396 | |
Fe(CO)5 | Iron pentacarbonyl | 12 | E' | 543 | 402 | -140 | 1.349 | |
Fe(CO)5 | Iron pentacarbonyl | 13 | E' | 474 | 322 | -153 | 1.474 | |
Fe(CO)5 | Iron pentacarbonyl | 14 | E' | 105 | 69 | -36 | 1.530 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | -44 | -119 | -1.672 | |
Fe(CO)5 | Iron pentacarbonyl | 17 | E" | 375 | 238 | -137 | 1.575 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1548 | -635 | 1.410 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2143 | 542 | 0.747 | |
HSSSH | trisulfane | 1 | A' | 2548 | 207 | -2341 | 12.293 | |
HSSSH | trisulfane | 2 | A' | 865 | 314 | -551 | 2.754 | |
HSSSH | trisulfane | 5 | A' | 240 | 2605 | 2365 | 0.092 | |
HSSSH | trisulfane | 6 | A" | 2548 | 284 | -2264 | 8.972 | |
HSSSH | trisulfane | 7 | A" | 865 | 506 | -359 | 1.708 | |
HSSSH | trisulfane | 8 | A" | 480 | 904 | 424 | 0.531 | |
Br3- | tribromide anion | 2 | Σu | 214 | 128 | -86 | 1.673 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1071 | -372 | 1.348 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 642 | 228 | 0.644 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 407 | 206 | 0.494 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 482 | -303 | 1.629 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 209 | -350 | 2.678 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 389 | -273 | 1.703 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 43 | -284 | 7.612 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 380 | -192 | 1.504 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 191 | 59 | 0.691 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 441 | -159 | 1.361 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 312 | -180 | 1.579 | |
F3- | trifluoride anion | 2 | Σu | 550 | -267 | -817 | -2.061 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 266 | -109 | 1.411 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3257 | 452 | 0.861 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 336 | 288 | 0.143 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 582 | 267 | 0.542 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2968 | 760 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2332 | 711 | 0.695 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 344 | -146 | 1.426 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 471 | -437 | 1.927 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 526 | -226 | 1.429 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 419 | -373 | 1.891 | |
ONNO | NO dimer | 2 | A1 | 239 | 504 | 265 | 0.475 | |
ONNO | NO dimer | 3 | A1 | 135 | 397 | 263 | 0.339 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -37 | -154 | -3.136 |
ONNO | NO dimer | 6 | B2 | 429 | 879 | 450 | 0.488 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 681 | 275 | 0.596 | |
C60 | Buckminsterfullerene | 2 | Ag | 498 | 1438 | 940 | 0.346 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 710 | 330 | 0.536 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 669 | -341 | 1.509 |