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
CISD/3-21G*
Calculated values were scaled by 0.9344.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 350 | 150 | 0.571 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -246 | -330 | -0.342 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 475 | -229 | 1.483 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.535 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 425 | 136 | 0.679 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.501 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 799 | -562 | 1.703 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2960 | 1996 | 0.326 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 191 | -2769 | 15.489 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.116 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 640 | -806 | 2.258 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 708 | -736 | 2.041 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 980 | -304 | 1.310 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1488 | 762 | 0.488 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1492 | 862 | 0.422 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2989 | 2738 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2995 | 2793 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 108 | -2902 | 27.872 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 759 | -2251 | 3.965 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 964 | -295 | 1.305 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3041 | 2278 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3062 | 2939 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 92 | -96 | 2.051 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 69 | 42 | 0.393 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 161 | 102 | 0.366 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 189 | 62 | 0.671 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 7 | -53 | 8.680 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 547 | -336 | 1.613 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 72 | 24 | 0.665 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 99 | -141 | 2.413 |
C4H2 | Diacetylene | 7 | Πg | 482 | -532 | -1014 | -0.906 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 158 | -73 | 1.458 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 971 | -420 | 1.433 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3426 | 826 | 0.759 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 105 | -57 | 1.548 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 945 | -283 | 1.300 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 932 | -322 | 1.345 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 484 | 260 | 0.463 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -83 | -217 | -1.615 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 700 | -2379 | 4.398 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 297 | 160 | 0.461 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 193 | -257 | 2.330 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 441 | 184 | 0.582 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 223 | 79 | 0.646 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.324 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.535 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 559 | -188 | 1.336 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 471 | -179 | 1.380 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 604 | 232 | 0.615 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 419 | -187 | 1.446 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 401 | 167 | 0.583 |
HCCN | cyanomethylene | 5 | Π | 129 | -186 | -315 | -0.694 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 353 | -191 | 1.541 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 526 | -163 | 1.309 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -22 | -424 | -18.286 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 250 | -573 | 3.286 | |
HClO4 | perchloric acid | 12 | A" | 191 | 98 | -93 | 1.940 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2968 | 1177 | 0.603 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 111 | -260 | 3.353 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1334 | -539 | 1.404 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2659 | 809 | 0.696 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 482 | -368 | 1.762 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 134 | -68 | 1.509 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 969 | 355 | 0.633 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 540 | -492 | 1.911 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 939 | 292 | 0.689 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 405 | -502 | 2.240 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 939 | 447 | 0.524 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 326 | 119 | 0.635 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 257 | -85 | 1.332 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1432 | -412 | 1.287 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 117 | 45 | 0.615 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1211 | 381 | 0.685 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 977 | -308 | 1.316 | |
O3 | Ozone | 3 | B2 | 1042 | 1484 | 442 | 0.702 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 515 | -275 | 1.533 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 313 | -105 | 1.333 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 482 | -157 | 1.326 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 419 | 139 | 0.668 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 78 | -118 | 2.518 | |
C3 | carbon trimer | 3 | Πu | 63 | -90 | -154 | -0.701 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1425 | 425 | 0.702 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -152 | -475 | -2.129 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 114 | -46 | 1.408 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 602 | 321 | 0.467 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 625 | 271 | 0.566 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 334 | -625 | 2.874 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 873 | 567 | 0.351 | |
NH2- | amino anion | 1 | A1 | 3122 | 2458 | -664 | 1.270 | |
NH2- | amino anion | 3 | B2 | 3190 | 2486 | -705 | 1.284 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1568 | -615 | 1.392 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2169 | 568 | 0.738 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 299 | -655 | 3.191 | |
ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1450 | -440 | 1.303 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 46 | -587 | 13.858 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 537 | -248 | 1.461 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 247 | -312 | 2.266 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 415 | -247 | 1.596 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 232 | -95 | 1.412 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 269 | 137 | 0.490 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 614 | 374 | 0.391 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.342 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 434 | -166 | 1.383 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1087 | -322 | 1.297 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 341 | -117 | 1.344 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 477 | 169 | 0.646 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 302 | -190 | 1.627 | |
H2OH2O | water dimer | 6 | A' | 311 | 481 | 170 | 0.646 | |
H2OH2O | water dimer | 7 | A' | 143 | 251 | 108 | 0.570 | |
H2OH2O | water dimer | 8 | A' | 103 | 201 | 98 | 0.513 | |
H2OH2O | water dimer | 10 | A" | 523 | 774 | 251 | 0.676 | |
H2OH2O | water dimer | 11 | A" | 108 | 206 | 98 | 0.523 | |
H2OH2O | water dimer | 12 | A" | 88 | 132 | 44 | 0.668 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 117 | -40 | 1.343 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 220 | -155 | 1.706 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -22 | 1.843 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 367 | -173 | 1.472 | |
C5H6 | Propellane | 9 | A2" | 615 | 463 | -152 | 1.329 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 598 | 283 | 0.527 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 269 | -220 | 1.819 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2951 | 743 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2206 | 585 | 0.735 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 608 | -300 | 1.494 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 459 | -1068 | 3.327 | |
ONNO | NO dimer | 1 | A1 | 1868 | 478 | -1390 | 3.909 | |
ONNO | NO dimer | 5 | B2 | 1789 | 722 | -1068 | 2.479 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 502 | 286 | 0.430 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 245 | -225 | 1.918 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 149 | 49 | 0.670 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 603 | 197 | 0.674 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 3250 | 1763 | 0.458 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 618 | 238 | 0.615 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 657 | -353 | 1.538 |