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
CCD/6-31G*
Calculated values were scaled by 0.9465.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 168 | 55 | 0.674 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 188 | -52 | 1.276 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 91 | -46 | 1.509 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 330 | 130 | 0.606 |
C6H6 | Benzene | 8 | B2g | 703 | 541 | -162 | 1.300 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 309 | 95 | 0.693 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 138 | 54 | 0.609 |
C2H2 | Acetylene | 4 | Πg | 612 | 420 | -192 | 1.458 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3500 | 450 | 0.871 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2712 | 912 | 0.664 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -184 | -473 | -1.570 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 133 | -39 | 1.292 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 215 | -61 | 1.285 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 57 | -18 | 1.323 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 42 | -45 | 2.086 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 80 | -30 | 1.374 |
C10H8 | naphthalene | 27 | B2g | 770 | 428 | -342 | 1.799 | |
C10H8 | naphthalene | 28 | B2g | 461 | 362 | -99 | 1.273 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 528 | -167 | 1.317 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 525 | -162 | 1.309 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 188 | -53 | 1.279 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -24 | 1.284 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.489 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 825 | -326 | 1.395 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2983 | 2712 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.410 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.178 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 636 | -810 | 2.274 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 757 | -687 | 1.906 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1459 | 733 | 0.498 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1462 | 832 | 0.431 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2981 | 2730 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2991 | 2789 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 27.223 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 742 | -2268 | 4.054 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 959 | -300 | 1.313 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3038 | 2275 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3062 | 2939 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -83 | 1.788 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 39 | 12 | 0.687 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 145 | 86 | 0.407 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 533 | -152 | 1.284 | |
C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.274 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 264 | -129 | 1.489 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.818 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 158 | -96 | 1.612 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 663 | 255 | 0.615 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 124 | -116 | 1.933 |
C4H2 | Diacetylene | 7 | Πg | 482 | 357 | -125 | 1.351 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 496 | -134 | 1.269 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1024 | -367 | 1.359 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 539 | -146 | 1.270 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3451 | 851 | 0.753 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 775 | -209 | 1.269 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 231 | -84 | 1.366 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 38 | -124 | 4.319 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 228 | -143 | 1.628 | |
C3H6O | Oxetane | 18 | B1 | 90 | -41 | -131 | -2.172 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 536 | -156 | 1.292 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 524 | -148 | 1.282 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.570 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 229 | -97 | 1.421 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.335 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 92 | -25 | 1.269 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2592 | 409 | 0.842 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 750 | -246 | 1.329 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -109 | -559 | -4.114 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 222 | -115 | 1.518 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 161 | -139 | 1.862 |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1779 | 409 | 0.770 | |
CN | Cyano radical | 1 | Σ | 2042 | 2521 | 479 | 0.810 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2253 | 412 | 0.817 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 732 | 361 | 0.507 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 410 | -197 | 1.480 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 705 | 223 | 0.683 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 416 | 182 | 0.563 |
HCCN | cyanomethylene | 5 | Π | 129 | -469 | -597 | -0.275 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 299 | 109 | 0.636 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 272 | -88 | 1.325 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -168 | -570 | -2.395 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 197 | -136 | 1.688 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3549 | 1758 | 0.505 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1634 | -696 | 1.426 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2913 | 1063 | 0.635 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 946 | -264 | 1.280 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 337 | 130 | 0.613 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1242 | 412 | 0.668 | |
O3 | Ozone | 3 | B2 | 1042 | 1674 | 632 | 0.623 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3120 | 1244 | 0.601 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3757 | 2139 | 0.431 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 136 | 73 | 0.463 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 411 | 131 | 0.681 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 551 | 218 | 0.605 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1863 | 861 | 0.538 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 81 | -31 | 1.381 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -158 | -354 | -1.244 | |
C3 | carbon trimer | 3 | Πu | 63 | 101 | 37 | 0.629 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 741 | 232 | 0.687 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1564 | -619 | 1.395 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2164 | 563 | 0.740 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 486 | -147 | 1.302 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3054 | 1834 | 0.400 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 2454 | 967 | 0.606 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1146 | 566 | 0.506 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 617 | 241 | 0.609 | |
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 | 563 | -222 | 1.395 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 226 | -333 | 2.469 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 417 | -245 | 1.587 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 362 | 126 | 0.651 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 214 | -113 | 1.525 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.320 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1081 | -328 | 1.303 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 351 | -108 | 1.308 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 493 | 185 | 0.624 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.634 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -124 | 1.491 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 310 | 262 | 0.154 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 603 | 288 | 0.522 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2974 | 766 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2231 | 610 | 0.727 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 502 | -290 | 1.578 | |
ONNO | NO dimer | 3 | A1 | 135 | 320 | 185 | 0.421 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 227 | 110 | 0.516 |
ONNO | NO dimer | 6 | B2 | 429 | 679 | 250 | 0.632 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 595 | 189 | 0.682 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 75 | -137 | 2.844 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 569 | 189 | 0.667 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 767 | -243 | 1.316 |