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=FULL/6-31+G**
Calculated values were scaled by 0.9392.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.298 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 84 | -53 | 1.640 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 64 | -29 | 1.458 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 303 | 103 | 0.659 |
C6H6 | Benzene | 8 | B2g | 703 | 248 | -455 | 2.830 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 314 | 100 | 0.682 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -114 | -199 | -0.735 |
C2H2 | Acetylene | 4 | Πg | 612 | 449 | -163 | 1.363 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3723 | 674 | 0.819 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2777 | 977 | 0.648 | |
CH3CCH | propyne | 10 | E | 328 | 252 | -76 | 1.303 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -105 | -393 | -2.761 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.279 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 122 | -44 | 1.361 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 214 | -62 | 1.292 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 35 | -75 | 3.118 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 935 | 471 | 0.496 | |
C13H10 | Fluorene | 29 | A2 | 566 | 305 | -261 | 1.859 | |
C13H10 | Fluorene | 30 | A2 | 430 | 195 | -235 | 2.211 | |
C13H10 | Fluorene | 31 | A2 | 270 | 116 | -154 | 2.332 | |
C13H10 | Fluorene | 32 | A2 | 129 | -187 | -316 | -0.690 | |
C10H8 | naphthalene | 12 | Au | 581 | 192 | -389 | 3.019 | |
C10H8 | naphthalene | 13 | Au | 195 | -223 | -418 | -0.875 | |
C10H8 | naphthalene | 27 | B2g | 770 | 344 | -426 | 2.235 | |
C10H8 | naphthalene | 28 | B2g | 461 | -810 | -1271 | -0.569 | |
C10H8 | naphthalene | 47 | B3u | 476 | 370 | -106 | 1.288 | |
C9H8 | Indene | 40 | A" | 690 | 428 | -262 | 1.613 | |
C9H8 | Indene | 41 | A" | 549 | 351 | -198 | 1.565 | |
C9H8 | Indene | 43 | A" | 388 | 181 | -207 | 2.143 | |
C9H8 | Indene | 44 | A" | 206 | 159 | -47 | 1.295 | |
C9H8 | Indene | 45 | A" | 189 | -444 | -633 | -0.425 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 405 | -290 | 1.717 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 114 | -390 | 4.424 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -784 | -936 | -0.194 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 439 | -249 | 1.567 | |
C6H5CN | phenyl cyanide | 20 | B1 | 542 | 346 | -196 | 1.567 | |
C6H5CN | phenyl cyanide | 21 | B1 | 372 | 239 | -133 | 1.557 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 385 | -303 | 1.789 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | 304 | -96 | 1.314 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 256 | -431 | 2.679 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -532 | -830 | -0.560 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 365 | -120 | 1.327 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 90 | -32 | 1.352 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 532 | -262 | 1.492 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | -33 | -274 | -7.303 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 76 | -33 | 1.432 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 71 | -20 | 1.283 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.524 | |
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 | 106 | -82 | 1.779 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 45 | 18 | 0.600 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 141 | 82 | 0.417 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 405 | -280 | 1.691 | |
C6H5Cl | chlorobenzene | 19 | B1 | 467 | 296 | -171 | 1.579 | |
C5H12 | Pentane | 23 | A2 | 131 | 99 | -32 | 1.324 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 235 | -158 | 1.669 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.785 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 102 | -42 | 1.412 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 177 | -77 | 1.432 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 181 | -538 | 3.968 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | -494 | -699 | -0.415 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 620 | 212 | 0.658 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 107 | -133 | 2.250 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 985 | -406 | 1.413 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 465 | -220 | 1.474 | |
C6H5F | Fluorobenzene | 19 | B1 | 500 | 359 | -141 | 1.391 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 203 | -168 | 1.829 | |
C3H6O | Oxetane | 18 | B1 | 90 | -105 | -195 | -0.852 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 155 | 94 | 0.395 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -285 | -510 | -0.785 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 418 | -274 | 1.655 | |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 378 | -154 | 1.407 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 380 | -292 | 1.769 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 150 | -283 | 2.895 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -331 | -506 | -0.528 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2414 | 4.629 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 430 | 135 | 0.686 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 205 | -121 | 1.593 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 190 | -69 | 1.366 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2717 | 534 | 0.804 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 277 | -173 | 1.626 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 211 | -71 | 1.338 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 164 | -173 | 2.053 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 115 | -61 | 1.527 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 489 | 232 | 0.525 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 456 | 156 | 0.658 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.680 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 313 | -143 | 1.458 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 96 | -75 | 1.786 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1798 | 428 | 0.762 | |
CN | Cyano radical | 1 | Σ | 2042 | 2689 | 646 | 0.760 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2327 | 486 | 0.791 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 757 | 386 | 0.491 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 120 | -50 | 1.418 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 447 | -160 | 1.358 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 695 | 213 | 0.693 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 428 | 194 | 0.547 |
HCCN | cyanomethylene | 5 | Π | 129 | -542 | -671 | -0.238 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 160 | -52 | 1.327 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 245 | -95 | 1.388 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 301 | 111 | 0.631 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1008 | 305 | 0.697 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 245 | -115 | 1.467 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -129 | -531 | -3.112 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2645 | 450 | 0.830 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 203 | -69 | 1.341 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3392 | 1601 | 0.528 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1277 | -596 | 1.466 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3190 | 1340 | 0.580 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 244 | -116 | 1.477 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 127 | -75 | 1.595 |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 301 | 94 | 0.688 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 355 | -100 | 1.282 | |
O3 | Ozone | 3 | B2 | 1042 | 2246 | 1204 | 0.464 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3600 | 1724 | 0.521 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2193 | 575 | 0.738 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 152 | 89 | 0.415 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 177 | 68 | 0.615 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 413 | 133 | 0.678 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 534 | -222 | 1.415 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1691 | 1358 | 0.197 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2021 | 1019 | 0.496 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2170 | 1137 | 0.476 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 98 | -98 | 1.997 | |
C3 | carbon trimer | 3 | Πu | 63 | 129 | 65 | 0.492 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1931 | 1422 | 0.264 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1604 | -579 | 1.361 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2219 | 618 | 0.721 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3108 | 1888 | 0.393 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 429 | -536 | 2.250 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 340 | -94 | 1.278 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 2777 | 1290 | 0.535 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1184 | 604 | 0.489 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 627 | 251 | 0.600 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2402 | 460 | 0.809 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1017 | 603 | 0.407 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 464 | 262 | 0.434 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 572 | -213 | 1.374 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 226 | -333 | 2.470 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 419 | -243 | 1.579 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 363 | 127 | 0.651 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.326 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1063 | -346 | 1.325 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 284 | -208 | 1.730 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2351 | 430 | 0.817 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.430 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 325 | 277 | 0.147 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 245 | -74 | 1.301 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.390 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 612 | 297 | 0.515 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2987 | 779 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2047 | 426 | 0.792 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 509 | -283 | 1.556 | |
ONNO | NO dimer | 3 | A1 | 135 | 288 | 153 | 0.468 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 253 | 136 | 0.463 |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 290 | -87 | 1.298 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 159 | 59 | 0.631 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 266 | -140 | 1.527 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 294 | -97 | 1.329 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | -27 | -407 | -14.247 |