Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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=FULL/3-21G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 373 | 173 | 0.536 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3783 | 733 | 0.806 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2922 | 1122 | 0.616 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 498 | -206 | 1.413 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.416 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 608 | -130 | 1.213 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 140 | -32 | 1.227 | |
C10H8 | naphthalene | 27 | B2g | 770 | 600 | -170 | 1.284 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 435 | -1007 | 3.315 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 843 | -518 | 1.614 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3065 | 1604 | 0.477 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3131 | 2167 | 0.308 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -11 | -71 | -5.603 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1026 | -365 | 1.355 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1325 | 435 | 0.672 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 74 | -16 | 1.218 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 30 | -31 | 2.036 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 722 | -2357 | 4.265 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 241 | -54 | 1.223 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 183 | -267 | 2.465 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 479 | 223 | 0.535 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 585 | -162 | 1.278 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1812 | 442 | 0.756 | |
CN | Cyano radical | 1 | Σ | 2042 | 2453 | 410 | 0.833 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2276 | 436 | 0.809 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 771 | 400 | 0.482 |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 549 | -140 | 1.255 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 310 | 120 | 0.612 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -124 | -526 | -3.234 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 830 | 252 | 0.696 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 111 | -260 | 3.344 |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3075 | 1225 | 0.602 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 541 | -309 | 1.572 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 128 | 56 | 0.563 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1329 | 499 | 0.625 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 1053 | -232 | 1.221 | |
N2O | Nitrous oxide | 3 | Π | 589 | 469 | -120 | 1.255 | |
O3 | Ozone | 3 | B2 | 1042 | 2238 | 1196 | 0.466 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 564 | -226 | 1.401 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 334 | -84 | 1.250 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3664 | 1788 | 0.512 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 472 | -167 | 1.353 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 61 | -48 | 1.784 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 451 | 171 | 0.621 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 567 | 234 | 0.587 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2103 | 1070 | 0.491 | |
C3 | carbon trimer | 3 | Πu | 63 | -162 | -226 | -0.391 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -228 | -551 | -1.420 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 114 | -46 | 1.409 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 613 | 332 | 0.459 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 620 | 266 | 0.571 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1689 | -494 | 1.293 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2337 | 736 | 0.685 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 346 | -608 | 2.756 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 651 | 411 | 0.369 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 807 | -229 | 1.284 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.302 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1143 | -266 | 1.232 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 338 | -121 | 1.357 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 509 | 201 | 0.605 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 321 | -171 | 1.534 | |
H2OH2O | water dimer | 6 | A' | 311 | 513 | 202 | 0.606 | |
H2OH2O | water dimer | 7 | A' | 143 | 269 | 126 | 0.531 | |
H2OH2O | water dimer | 8 | A' | 103 | 215 | 112 | 0.479 | |
H2OH2O | water dimer | 10 | A" | 523 | 826 | 303 | 0.633 | |
H2OH2O | water dimer | 11 | A" | 108 | 221 | 113 | 0.490 | |
H2OH2O | water dimer | 12 | A" | 88 | 140 | 52 | 0.629 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.386 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 308 | -181 | 1.590 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3118 | 910 | 0.708 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2356 | 735 | 0.688 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 641 | -267 | 1.417 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 487 | -305 | 1.627 | |
ONNO | NO dimer | 2 | A1 | 239 | 343 | 104 | 0.697 | |
ONNO | NO dimer | 3 | A1 | 135 | 305 | 171 | 0.440 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 214 | 97 | 0.547 |
ONNO | NO dimer | 6 | B2 | 429 | 682 | 253 | 0.629 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 506 | 290 | 0.427 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 235 | -235 | 1.998 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 306 | -71 | 1.230 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 601 | 195 | 0.675 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 309 | 97 | 0.685 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4095 | 401 | 0.902 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 676 | -334 | 1.494 |