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
MP2/cc-pVDZ
Calculated values were scaled by 0.9525.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 210 | 65 | 0.692 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.688 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.306 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 91 | -46 | 1.509 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 336 | 136 | 0.596 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.274 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 310 | 96 | 0.690 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -74 | -159 | -1.129 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3757 | 707 | 0.812 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2788 | 988 | 0.646 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -220 | -509 | -1.310 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 135 | -37 | 1.272 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 214 | -62 | 1.291 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 27 | -60 | 3.224 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 65 | -45 | 1.695 |
C10H8 | naphthalene | 27 | B2g | 770 | 509 | -261 | 1.512 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.535 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3026 | 2755 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.730 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 65 | 38 | 0.414 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.354 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 189 | -204 | 2.076 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.660 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 186 | -68 | 1.368 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 719 | 311 | 0.567 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 119 | -121 | 2.023 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1022 | -369 | 1.360 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3456 | 856 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.274 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 172 | -143 | 1.834 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 29 | -133 | 5.528 | |
C3H6O | Oxetane | 18 | B1 | 90 | -65 | -154 | -1.389 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -410 | -634 | -0.547 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2420 | 4.676 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.302 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2728 | 544 | 0.800 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 727 | -269 | 1.370 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -213 | -663 | -2.114 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 226 | -74 | 1.328 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 268 | -82 | 1.308 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.687 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 332 | -124 | 1.373 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 122 | -49 | 1.406 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1808 | 438 | 0.758 | |
CN | Cyano radical | 1 | Σ | 2042 | 2709 | 666 | 0.754 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2327 | 486 | 0.791 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 769 | 397 | 0.483 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 365 | -242 | 1.662 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 698 | 216 | 0.691 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 444 | 210 | 0.526 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 860 | -276 | 1.321 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 136 | -128 | 1.935 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 95 | -263 | 3.782 |
HCCN | cyanomethylene | 5 | Π | 129 | -499 | -628 | -0.258 | |
CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 360 | 109 | 0.697 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.641 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1024 | 321 | 0.687 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 263 | -97 | 1.367 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -278 | -680 | -1.448 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2657 | 461 | 0.826 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3257 | 1466 | 0.550 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1373 | -500 | 1.364 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3194 | 1344 | 0.579 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 269 | -91 | 1.337 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 144 | -58 | 1.402 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.940 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1236 | 406 | 0.671 | |
O3 | Ozone | 3 | B2 | 1042 | 2183 | 1141 | 0.477 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3487 | 1611 | 0.538 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2261 | 643 | 0.716 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1527 | 423 | 0.723 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 185 | -80 | 1.430 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 169 | 106 | 0.373 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 171 | 62 | 0.639 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1122 | 789 | 0.297 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2105 | 1103 | 0.476 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2259 | 1226 | 0.457 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -126 | -322 | -1.557 | |
C3 | carbon trimer | 3 | Πu | 63 | 185 | 121 | 0.344 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1163 | 654 | 0.438 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1578 | -605 | 1.383 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2184 | 583 | 0.733 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 5966 | 4745 | 0.205 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 731 | -234 | 1.321 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 2788 | 1301 | 0.533 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1205 | 626 | 0.481 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 649 | 273 | 0.579 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2424 | 481 | 0.801 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1044 | 631 | 0.396 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 488 | 287 | 0.412 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.273 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 559 | -226 | 1.404 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 215 | -344 | 2.606 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.660 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 345 | 109 | 0.683 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 585 | 345 | 0.411 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 762 | -274 | 1.359 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.309 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.373 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 469 | 161 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.744 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2364 | 443 | 0.813 | |
H2OH2O | water dimer | 11 | A" | 108 | 166 | 58 | 0.651 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 236 | -140 | 1.593 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 792 | -265 | 1.335 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 20 | -28 | 2.417 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.374 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2983 | 775 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2063 | 442 | 0.786 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 523 | -269 | 1.515 | |
ONNO | NO dimer | 2 | A1 | 239 | 348 | 109 | 0.688 | |
ONNO | NO dimer | 3 | A1 | 135 | 316 | 182 | 0.426 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 273 | 156 | 0.429 |
ClONO | chlorine nitrite | 4 | A' | 406 | 305 | -101 | 1.332 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 198 | -182 | 1.923 |