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/3-21G*
Calculated values were scaled by 0.9565.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 358 | 158 | 0.558 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -200 | -284 | -0.421 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3558 | 508 | 0.857 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2764 | 964 | 0.651 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 473 | -231 | 1.487 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.538 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 580 | -158 | 1.272 | |
HNCO | Isocyanic acid | 4 | A' | 777 | 572 | -204 | 1.357 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 134 | -38 | 1.282 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 203 | -73 | 1.361 | |
C10H8 | naphthalene | 27 | B2g | 770 | 593 | -177 | 1.298 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.490 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 800 | -561 | 1.701 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2902 | 1441 | 0.503 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2964 | 2000 | 0.325 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 191 | -2769 | 15.511 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.134 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 642 | -804 | 2.253 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 711 | -733 | 2.030 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 980 | -304 | 1.311 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1491 | 765 | 0.487 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1496 | 866 | 0.421 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2980 | 2729 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2988 | 2786 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 108 | -2902 | 27.766 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 760 | -2250 | 3.962 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 964 | -295 | 1.306 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3033 | 2270 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3054 | 2931 | 0.040 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 300 | -77 | 1.257 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 90 | -98 | 2.098 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 73 | 46 | 0.370 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 160 | 101 | 0.368 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 193 | 66 | 0.657 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -11 | -71 | -5.713 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 114 | -140 | 2.225 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 732 | -193 | 1.264 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 477 | -406 | 1.853 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 78 | 30 | 0.617 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 105 | -135 | 2.284 |
C4H2 | Diacetylene | 7 | Πg | 482 | -637 | -1119 | -0.757 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 132 | -99 | 1.751 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 974 | -417 | 1.429 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 71 | -19 | 1.259 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3394 | 794 | 0.766 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 261 | -67 | 1.257 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 620 | -195 | 1.315 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 589 | -156 | 1.265 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 107 | -55 | 1.513 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 941 | -287 | 1.305 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 980 | -275 | 1.280 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 489 | 264 | 0.459 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 683 | -2396 | 4.507 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 294 | 157 | 0.466 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.304 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.304 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 203 | -56 | 1.279 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 229 | -66 | 1.287 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 79 | -29 | 1.369 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 198 | -252 | 2.274 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 451 | 195 | 0.569 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 223 | 79 | 0.646 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 335 | -121 | 1.363 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 108 | -63 | 1.585 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 557 | -190 | 1.342 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 464 | -186 | 1.401 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 735 | 363 | 0.506 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 427 | -179 | 1.419 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.574 |
HCO | Formyl radical | 2 | A' | 1868 | 2294 | 426 | 0.814 | |
HCCN | cyanomethylene | 5 | Π | 129 | -204 | -333 | -0.632 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1422 | -378 | 1.266 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 278 | -266 | 1.954 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 250 | -80 | 1.318 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 522 | -167 | 1.320 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.645 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 25 | -377 | 16.294 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 247 | -576 | 3.329 | |
HClO4 | perchloric acid | 12 | A" | 191 | 110 | -81 | 1.732 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3608 | 1817 | 0.496 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 119 | -252 | 3.107 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1260 | -613 | 1.487 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2900 | 1050 | 0.638 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 512 | -338 | 1.660 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 883 | -327 | 1.371 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 129 | -73 | 1.569 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 891 | 277 | 0.689 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 523 | -509 | 1.974 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 391 | -516 | 2.318 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 892 | 400 | 0.551 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 332 | 125 | 0.624 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 264 | -79 | 1.300 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1375 | -469 | 1.341 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 119 | 47 | 0.607 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1269 | 439 | 0.654 | |
N2O | Nitrous oxide | 3 | Π | 589 | 457 | -132 | 1.290 | |
O3 | Ozone | 3 | B2 | 1042 | 1902 | 860 | 0.548 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 531 | -259 | 1.487 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 321 | -97 | 1.302 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3555 | 1679 | 0.528 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 470 | -169 | 1.360 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 69 | -40 | 1.583 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 426 | 146 | 0.657 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 497 | 164 | 0.669 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1556 | 554 | 0.644 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1956 | 923 | 0.528 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 108 | -88 | 1.814 | |
C3 | carbon trimer | 3 | Πu | 63 | -152 | -216 | -0.416 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 832 | 323 | 0.612 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1608 | 608 | 0.622 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 1758 | 431 | 0.755 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -224 | -547 | -1.444 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 103 | -57 | 1.551 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 596 | 315 | 0.471 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 561 | 207 | 0.630 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1390 | -409 | 1.295 | |
NH2- | amino anion | 1 | A1 | 3122 | 2502 | -620 | 1.248 | |
NH2- | amino anion | 3 | B2 | 3190 | 2547 | -643 | 1.253 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1599 | -584 | 1.365 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2212 | 611 | 0.724 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 291 | -663 | 3.278 | |
ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1451 | -439 | 1.302 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 37 | -595 | 17.071 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 95 | -29 | 1.307 |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2397 | 455 | 0.810 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 555 | -230 | 1.413 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 252 | -307 | 2.220 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 423 | -239 | 1.565 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 255 | -72 | 1.283 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 273 | 141 | 0.483 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 440 | -160 | 1.365 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1090 | -319 | 1.293 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 328 | -131 | 1.398 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.640 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 303 | -189 | 1.621 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 1516 | -405 | 1.267 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 121 | -37 | 1.305 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 213 | -163 | 1.766 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 29 | -19 | 1.634 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 371 | -169 | 1.457 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 606 | 291 | 0.519 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 179 | -310 | 2.734 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2953 | 745 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2171 | 550 | 0.747 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 594 | -314 | 1.529 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 467 | -1060 | 3.268 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1448 | -420 | 1.290 | |
ONNO | NO dimer | 2 | A1 | 239 | 403 | 164 | 0.594 | |
ONNO | NO dimer | 3 | A1 | 135 | 301 | 166 | 0.447 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 203 | 86 | 0.576 |
ONNO | NO dimer | 5 | B2 | 1789 | 1380 | -409 | 1.296 | |
ONNO | NO dimer | 6 | B2 | 429 | 649 | 220 | 0.662 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1413 | -372 | 1.263 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 479 | 263 | 0.451 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 227 | -243 | 2.071 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1364 | -359 | 1.263 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1363 | -377 | 1.277 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 107 | -33 | 1.309 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1311 | -386 | 1.294 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 604 | 224 | 0.629 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 657 | -353 | 1.537 |