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
MP2/6-31+G**
Calculated values were scaled by 0.9406.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 304 | 104 | 0.658 |
C6H6 | Benzene | 8 | B2g | 703 | 202 | -501 | 3.477 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 313 | 99 | 0.685 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -103 | -187 | -0.816 |
C2H2 | Acetylene | 4 | Πg | 612 | 432 | -180 | 1.417 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3743 | 693 | 0.815 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2783 | 983 | 0.647 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -127 | -416 | -2.276 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.287 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 213 | -63 | 1.293 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 916 | 452 | 0.507 | |
C13H10 | Fluorene | 29 | A2 | 566 | 290 | -276 | 1.952 | |
C13H10 | Fluorene | 30 | A2 | 430 | 171 | -259 | 2.517 | |
C13H10 | Fluorene | 31 | A2 | 270 | 109 | -161 | 2.486 | |
C13H10 | Fluorene | 32 | A2 | 129 | -267 | -396 | -0.483 | |
C9H8 | Indene | 40 | A" | 690 | 418 | -273 | 1.653 | |
C9H8 | Indene | 41 | A" | 549 | 342 | -207 | 1.606 | |
C9H8 | Indene | 43 | A" | 388 | 178 | -210 | 2.181 | |
C9H8 | Indene | 44 | A" | 206 | 152 | -54 | 1.354 | |
C9H8 | Indene | 45 | A" | 189 | -518 | -707 | -0.364 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 390 | -305 | 1.784 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 112 | -392 | 4.517 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -847 | -999 | -0.179 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 421 | -267 | 1.635 | |
C6H5CN | phenyl cyanide | 20 | B1 | 542 | 330 | -212 | 1.642 | |
C6H5CN | phenyl cyanide | 21 | B1 | 372 | 204 | -168 | 1.826 | |
C6H5CN | phenyl cyanide | 22 | B1 | 141 | 107 | -34 | 1.321 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 376 | -312 | 1.830 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 351 | -99 | 1.282 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | 272 | -128 | 1.473 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | 86 | -25 | 1.288 |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 250 | -437 | 2.743 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -596 | -894 | -0.500 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 347 | -138 | 1.398 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 89 | -33 | 1.373 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.527 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3016 | 2745 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.771 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 49 | 22 | 0.551 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 140 | 81 | 0.421 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 395 | -289 | 1.732 | |
C6H5Cl | chlorobenzene | 19 | B1 | 467 | 245 | -222 | 1.906 | |
C5H12 | Pentane | 23 | A2 | 131 | 97 | -34 | 1.347 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 213 | -180 | 1.847 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.900 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 98 | -46 | 1.472 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 176 | -543 | 4.089 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | -635 | -840 | -0.323 | |
C6F6 | hexafluorobenzene | 19 | E2u | 645 | 505 | -140 | 1.278 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 36 | -12 | 1.326 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 104 | -136 | 2.303 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 984 | -407 | 1.413 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 458 | -227 | 1.496 | |
C6H5F | Fluorobenzene | 19 | B1 | 500 | 331 | -169 | 1.513 | |
C3H6O | Oxetane | 18 | B1 | 90 | -107 | -197 | -0.838 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 127 | 66 | 0.480 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -341 | -565 | -0.658 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 394 | -298 | 1.756 | |
C6H4F2 | 1,4-difluorobenzene | 18 | B2g | 374 | 287 | -87 | 1.303 | |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 356 | -176 | 1.494 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 372 | -300 | 1.805 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 147 | -286 | 2.946 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -395 | -570 | -0.443 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2419 | 4.670 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 158 | -168 | 2.057 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 188 | -71 | 1.374 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2720 | 536 | 0.803 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.354 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 211 | -59 | 1.282 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 268 | -182 | 1.681 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.680 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 311 | -145 | 1.467 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 93 | -78 | 1.845 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1799 | 429 | 0.762 | |
CN | Cyano radical | 1 | Σ | 2042 | 2687 | 645 | 0.760 | |
C6H5O | phenoxy radical | 19 | B1 | 472 | 358 | -114 | 1.318 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2325 | 484 | 0.792 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 751 | 379 | 0.495 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 445 | -161 | 1.363 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 859 | -277 | 1.323 | |
C6H8 | (Z)-hexa-1,3,5-triene | 22 | B1 | 818 | 548 | -270 | 1.492 | |
C6H8 | (Z)-hexa-1,3,5-triene | 23 | B1 | 589 | 70 | -519 | 8.389 | |
C6H8 | (Z)-hexa-1,3,5-triene | 28 | B2 | 3050 | 1594 | -1456 | 1.913 | |
C6H8 | (Z)-hexa-1,3,5-triene | 34 | B2 | 950 | 649 | -301 | 1.464 | |
C6H8 | (Z)-hexa-1,3,5-triene | 35 | B2 | 479 | 329 | -150 | 1.455 | |
HCCN | cyanomethylene | 5 | Π | 129 | -574 | -703 | -0.225 | |
CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 359 | 108 | 0.700 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 155 | -57 | 1.371 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 233 | -107 | 1.459 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 301 | 111 | 0.631 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1007 | 304 | 0.698 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -148 | -550 | -2.709 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2645 | 450 | 0.830 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 202 | -70 | 1.348 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3380 | 1589 | 0.530 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1273 | -600 | 1.472 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3192 | 1342 | 0.580 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 241 | -119 | 1.492 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 126 | -76 | 1.609 |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 354 | -101 | 1.284 | |
O3 | Ozone | 3 | B2 | 1042 | 2256 | 1213 | 0.462 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3625 | 1749 | 0.517 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2171 | 553 | 0.745 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 2786 | 2453 | 0.119 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2065 | 1064 | 0.485 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 61 | -50 | 1.822 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2166 | 1133 | 0.477 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 62 | -134 | 3.158 | |
C5H5- | cylopentadienyl anion | 14 | E2" | 600 | 462 | -138 | 1.299 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 2137 | 1628 | 0.238 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1599 | -584 | 1.365 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2212 | 611 | 0.724 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3145 | 1924 | 0.388 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 411 | -555 | 2.350 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 340 | -94 | 1.277 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 2787 | 1300 | 0.534 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1182 | 603 | 0.490 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 628 | 252 | 0.599 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2412 | 470 | 0.805 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 506 | -160 | 1.317 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.378 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.500 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 419 | -243 | 1.580 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 363 | 127 | 0.651 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 609 | 369 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.328 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1064 | -345 | 1.324 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 471 | 163 | 0.654 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.726 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2355 | 434 | 0.816 | |
H2OH2O | water dimer | 8 | A' | 103 | 160 | 57 | 0.642 | |
H2OH2O | water dimer | 11 | A" | 108 | 168 | 60 | 0.645 | |
H2OH2O | water dimer | 12 | A" | 88 | 135 | 47 | 0.650 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.433 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 23 | -25 | 2.115 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 244 | -75 | 1.305 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.392 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 441 | -123 | 1.278 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 603 | 288 | 0.522 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2990 | 782 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2043 | 422 | 0.793 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 511 | -282 | 1.552 | |
ONNO | NO dimer | 3 | A1 | 135 | 285 | 151 | 0.471 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 252 | 135 | 0.465 |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 292 | -85 | 1.292 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 148 | 48 | 0.677 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 267 | -139 | 1.522 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 295 | -96 | 1.326 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 3 | -377 | 109.345 |