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
MP3/6-31G*
Calculated values were scaled by 0.9386.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 167 | 54 | 0.676 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.284 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 90 | -47 | 1.530 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 325 | 125 | 0.616 |
C6H6 | Benzene | 8 | B2g | 703 | 515 | -188 | 1.366 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 127 | 43 | 0.663 |
C2H2 | Acetylene | 4 | Πg | 612 | 409 | -203 | 1.496 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3518 | 468 | 0.867 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2715 | 915 | 0.663 | |
CH3CCH | propyne | 10 | E | 328 | 254 | -74 | 1.290 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -166 | -455 | -1.736 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.313 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 213 | -63 | 1.296 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 57 | -18 | 1.312 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 80 | -30 | 1.382 |
C10H8 | naphthalene | 27 | B2g | 770 | 422 | -348 | 1.825 | |
C10H8 | naphthalene | 28 | B2g | 461 | 310 | -151 | 1.486 | |
C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 511 | -164 | 1.321 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 519 | -169 | 1.326 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 185 | -56 | 1.304 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.509 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.401 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2981 | 2710 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 190 | -2770 | 15.551 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.267 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 629 | -817 | 2.301 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 749 | -695 | 1.927 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1453 | 727 | 0.500 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1457 | 827 | 0.432 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2982 | 2731 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2993 | 2791 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.419 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 740 | -2270 | 4.070 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 954 | -305 | 1.320 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3039 | 2276 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3063 | 2940 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.780 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 43 | 16 | 0.632 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 145 | 86 | 0.408 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 509 | -176 | 1.345 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 270 | -123 | 1.457 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.844 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 157 | -97 | 1.622 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 643 | 235 | 0.635 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 122 | -118 | 1.974 |
C4H2 | Diacetylene | 7 | Πg | 482 | 294 | -188 | 1.638 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 487 | -143 | 1.293 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1019 | -372 | 1.365 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 521 | -164 | 1.316 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3442 | 842 | 0.755 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 769 | -215 | 1.280 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 239 | -76 | 1.319 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 40 | -122 | 4.049 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 218 | -153 | 1.703 | |
C3H6O | Oxetane | 18 | B1 | 90 | -44 | -133 | -2.058 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 516 | -176 | 1.342 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 502 | -170 | 1.338 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 670 | -2408 | 4.593 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 230 | -96 | 1.418 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 193 | -66 | 1.344 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.336 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -139 | -589 | -3.237 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 222 | -115 | 1.520 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 171 | -129 | 1.757 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.668 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 332 | -124 | 1.375 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.558 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1774 | 404 | 0.772 | |
CN | Cyano radical | 1 | Σ | 2042 | 2516 | 474 | 0.812 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2260 | 420 | 0.814 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 734 | 362 | 0.507 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 395 | -212 | 1.536 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 713 | 231 | 0.676 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 416 | 182 | 0.562 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 859 | -277 | 1.323 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 118 | -146 | 2.235 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 86 | -272 | 4.172 |
HCCN | cyanomethylene | 5 | Π | 129 | -470 | -598 | -0.275 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.639 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 267 | -93 | 1.347 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -201 | -603 | -2.004 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 202 | -131 | 1.650 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3633 | 1842 | 0.493 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2851 | 1001 | 0.649 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 632 | -400 | 1.632 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1032 | 385 | 0.627 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 477 | -430 | 1.902 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 968 | 476 | 0.508 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1231 | 401 | 0.674 | |
O3 | Ozone | 3 | B2 | 1042 | 1694 | 652 | 0.615 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2971 | 1095 | 0.631 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 4980 | 3662 | 0.265 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -8584 | -9334 | -0.087 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 11575 | 9957 | 0.140 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 130 | 67 | 0.484 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 411 | 131 | 0.682 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 510 | 177 | 0.653 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1782 | 781 | 0.562 | |
C3 | carbon trimer | 3 | Πu | 63 | 93 | 29 | 0.684 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1000 | 389 | 0.611 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 565 | 284 | 0.497 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1567 | -616 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2168 | 567 | 0.738 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 487 | -145 | 1.298 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2725 | 1505 | 0.448 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1010 | 596 | 0.410 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 466 | 265 | 0.432 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 561 | -224 | 1.399 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.486 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 416 | -246 | 1.591 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 363 | 127 | 0.649 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 246 | -81 | 1.328 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.328 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1074 | -335 | 1.312 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 347 | -112 | 1.323 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 493 | 185 | 0.625 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.635 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -122 | 1.480 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -22 | 1.822 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.391 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 597 | 282 | 0.527 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2268 | 647 | 0.715 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -294 | 1.589 | |
ONNO | NO dimer | 3 | A1 | 135 | 246 | 111 | 0.547 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 229 | 112 | 0.510 |
ClONO | chlorine nitrite | 4 | A' | 406 | 603 | 197 | 0.673 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 80 | -132 | 2.638 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 590 | 210 | 0.644 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 752 | -258 | 1.343 |