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 0.9376.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 209 | 64 | 0.693 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 319 | 119 | 0.626 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 169 | 85 | 0.498 |
C2H2 | Acetylene | 4 | Πg | 612 | 464 | -148 | 1.320 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3480 | 430 | 0.876 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2697 | 897 | 0.667 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -144 | -432 | -2.008 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 133 | -39 | 1.292 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 213 | -63 | 1.297 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 78 | -32 | 1.415 |
C10H8 | naphthalene | 27 | B2g | 770 | 421 | -349 | 1.831 | |
C10H8 | naphthalene | 28 | B2g | 461 | 322 | -139 | 1.431 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 516 | -179 | 1.348 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 526 | -162 | 1.309 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 510 | -177 | 1.347 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 179 | -62 | 1.345 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 83 | -26 | 1.309 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.532 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2998 | 2727 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 188 | -2772 | 15.718 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.291 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 633 | -813 | 2.285 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 753 | -691 | 1.918 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1451 | 725 | 0.500 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1455 | 825 | 0.433 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2988 | 2737 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2998 | 2796 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.463 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 734 | -2276 | 4.100 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 952 | -307 | 1.322 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3048 | 2285 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3072 | 2949 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -83 | 1.795 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 48 | 21 | 0.562 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 143 | 84 | 0.413 | |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 519 | -166 | 1.320 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 276 | -117 | 1.425 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.835 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 158 | -96 | 1.604 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 641 | 233 | 0.636 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 117 | -123 | 2.050 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1015 | -376 | 1.370 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 523 | -162 | 1.311 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3484 | 884 | 0.746 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 766 | -218 | 1.285 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 636 | -179 | 1.281 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 242 | -73 | 1.300 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 42 | -120 | 3.884 | |
C3H6O | Oxetane | 18 | B1 | 90 | -44 | -134 | -2.043 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 511 | -181 | 1.354 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 508 | -164 | 1.323 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 670 | -2409 | 4.599 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.483 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 243 | -83 | 1.342 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 191 | -68 | 1.359 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 91 | -26 | 1.286 |
C6H6 | Benzvalene | 10 | A1 | 996 | 748 | -248 | 1.332 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -114 | -564 | -3.957 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 223 | -114 | 1.513 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.675 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.386 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 104 | -67 | 1.639 | |
CN | Cyano radical | 1 | Σ | 2042 | 2497 | 455 | 0.818 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 720 | 348 | 0.516 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 388 | -219 | 1.565 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 711 | 229 | 0.678 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 411 | 177 | 0.570 |
HCCN | cyanomethylene | 5 | Π | 129 | -467 | -596 | -0.276 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -181 | -583 | -2.218 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 195 | -138 | 1.704 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3515 | 1724 | 0.509 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2884 | 1034 | 0.641 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 937 | -273 | 1.292 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 628 | -404 | 1.644 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1022 | 375 | 0.633 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 474 | -433 | 1.915 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 963 | 471 | 0.511 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 334 | 127 | 0.619 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1189 | 359 | 0.698 | |
O3 | Ozone | 3 | B2 | 1042 | 1658 | 616 | 0.628 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3090 | 1214 | 0.607 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -1832 | -2582 | -0.409 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4936 | 3318 | 0.328 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 133 | 70 | 0.475 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 407 | 127 | 0.688 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 545 | 213 | 0.610 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1845 | 843 | 0.543 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 80 | -32 | 1.394 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -156 | -353 | -1.256 | |
C3 | carbon trimer | 3 | Πu | 63 | 100 | 36 | 0.635 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 734 | 225 | 0.694 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 574 | 293 | 0.489 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1574 | -609 | 1.387 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2177 | 576 | 0.735 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 473 | -160 | 1.337 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3026 | 1805 | 0.403 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 551 | -234 | 1.426 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.526 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 416 | -246 | 1.591 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 352 | 116 | 0.671 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 212 | -115 | 1.540 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 608 | 368 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.318 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.285 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1080 | -329 | 1.305 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 347 | -111 | 1.321 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.650 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -124 | 1.491 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 14 | -34 | 3.447 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.395 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.528 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2983 | 775 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2211 | 590 | 0.733 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 497 | -1030 | 3.071 | |
ONNO | NO dimer | 3 | A1 | 135 | 317 | 182 | 0.425 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 225 | 108 | 0.521 |
ONNO | NO dimer | 6 | B2 | 429 | 672 | 243 | 0.638 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 590 | 184 | 0.689 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 74 | -138 | 2.871 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 564 | 184 | 0.674 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 760 | -250 | 1.329 |