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
MP2/6-31G**
Calculated values were scaled by 0.9365.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 215 | 70 | 0.673 |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.304 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 89 | -48 | 1.534 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 322 | 122 | 0.620 |
C6H6 | Benzene | 8 | B2g | 703 | 468 | -235 | 1.503 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 312 | 98 | 0.685 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -59 | -143 | -1.427 |
C2H2 | Acetylene | 4 | Πg | 612 | 413 | -199 | 1.481 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3727 | 678 | 0.818 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2775 | 975 | 0.649 | |
CH3CCH | propyne | 10 | E | 328 | 255 | -73 | 1.285 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -84 | -372 | -3.454 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.316 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 57 | -18 | 1.306 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 27 | -60 | 3.164 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 62 | -48 | 1.767 |
C13H10 | Fluorene | 29 | A2 | 566 | 355 | -211 | 1.594 | |
C13H10 | Fluorene | 30 | A2 | 430 | 321 | -109 | 1.341 | |
C10H8 | naphthalene | 12 | Au | 581 | 432 | -149 | 1.346 | |
C10H8 | naphthalene | 27 | B2g | 770 | 406 | -364 | 1.897 | |
C10H8 | naphthalene | 28 | B2g | 461 | -222 | -683 | -2.079 | |
C9H8 | Indene | 40 | A" | 690 | 496 | -194 | 1.391 | |
C9H8 | Indene | 41 | A" | 549 | 418 | -131 | 1.314 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 460 | -235 | 1.510 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 511 | -177 | 1.346 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 462 | -226 | 1.488 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 430 | -257 | 1.598 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.285 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 619 | -175 | 1.282 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 159 | -82 | 1.518 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 83 | -25 | 1.304 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.538 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.405 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3015 | 2744 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.760 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 43 | 16 | 0.624 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.395 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 450 | -234 | 1.520 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 265 | -128 | 1.482 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.883 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 173 | -81 | 1.466 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 194 | -525 | 3.705 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | -220 | -425 | -0.931 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 637 | 229 | 0.641 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 111 | -129 | 2.160 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1013 | -378 | 1.373 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 66 | -24 | 1.371 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 481 | -204 | 1.425 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3453 | 853 | 0.753 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 751 | -233 | 1.310 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 53 | -109 | 3.053 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 214 | -157 | 1.730 | |
C3H6O | Oxetane | 18 | B1 | 90 | -88 | -177 | -1.025 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 99 | 38 | 0.614 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -359 | -583 | -0.624 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 455 | -237 | 1.520 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 430 | -242 | 1.561 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2418 | 4.656 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 182 | -144 | 1.793 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.334 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 75 | -33 | 1.447 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2703 | 519 | 0.808 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.348 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 172 | -98 | 1.566 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -185 | -635 | -2.437 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 215 | -67 | 1.311 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 165 | -172 | 2.046 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 111 | -189 | 2.699 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.679 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 323 | -133 | 1.411 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 108 | -63 | 1.578 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 505 | -145 | 1.288 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1795 | 425 | 0.763 | |
CN | Cyano radical | 1 | Σ | 2042 | 2681 | 638 | 0.762 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2327 | 486 | 0.791 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 762 | 390 | 0.488 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 123 | -47 | 1.377 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 366 | -240 | 1.656 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 736 | 254 | 0.655 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 431 | 197 | 0.543 |
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 | 120 | -144 | 2.192 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 89 | -269 | 4.027 |
HCCN | cyanomethylene | 5 | Π | 129 | -547 | -676 | -0.236 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.633 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1010 | 307 | 0.696 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 259 | -101 | 1.390 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -237 | -639 | -1.698 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2637 | 441 | 0.833 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3688 | 1897 | 0.486 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1257 | -616 | 1.490 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3188 | 1338 | 0.580 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 333 | 126 | 0.621 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1195 | 365 | 0.694 | |
O3 | Ozone | 3 | B2 | 1042 | 2228 | 1186 | 0.468 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3665 | 1789 | 0.512 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2127 | 509 | 0.761 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 180 | -85 | 1.471 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 164 | 101 | 0.385 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 166 | 57 | 0.658 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 7121 | 6788 | 0.047 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2078 | 1076 | 0.482 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 61 | -50 | 1.824 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2331 | 1298 | 0.443 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 149 | -47 | 1.319 | |
C3 | carbon trimer | 3 | Πu | 63 | 164 | 101 | 0.386 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 2337 | 1828 | 0.218 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1591 | -592 | 1.372 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2202 | 601 | 0.727 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 476 | -156 | 1.328 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3842 | 2622 | 0.318 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 719 | -246 | 1.342 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 2752 | 1265 | 0.540 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1172 | 592 | 0.494 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 620 | 244 | 0.607 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2398 | 455 | 0.810 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1023 | 609 | 0.404 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 465 | 264 | 0.433 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 568 | -217 | 1.382 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.522 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 419 | -243 | 1.581 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 362 | 126 | 0.652 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 608 | 368 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.329 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1065 | -344 | 1.323 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 475 | 167 | 0.648 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 284 | -208 | 1.733 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2349 | 428 | 0.818 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 255 | -121 | 1.474 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 818 | -239 | 1.292 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 318 | 270 | 0.151 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.397 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 598 | 283 | 0.527 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2049 | 428 | 0.791 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 518 | -274 | 1.530 | |
ONNO | NO dimer | 2 | A1 | 239 | 343 | 104 | 0.697 | |
ONNO | NO dimer | 3 | A1 | 135 | 304 | 170 | 0.442 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 266 | 149 | 0.439 |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -36 | -248 | -5.809 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 257 | -123 | 1.478 |