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
CCSD(T)/6-31G**
Calculated values were scaled by 0.9485.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 323 | 123 | 0.620 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.273 | |
C2H2 | Acetylene | 4 | Πg | 612 | 371 | -241 | 1.652 | |
CH3CCH | propyne | 10 | E | 328 | 246 | -82 | 1.332 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.315 | |
C10H8 | naphthalene | 27 | B2g | 770 | 410 | -360 | 1.880 | |
C10H8 | naphthalene | 28 | B2g | 461 | 234 | -227 | 1.968 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 495 | -193 | 1.391 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 473 | -214 | 1.453 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.531 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.404 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3007 | 2736 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 187 | -2773 | 15.813 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 239 | -2721 | 12.379 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 620 | -826 | 2.333 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 736 | -708 | 1.962 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1454 | 728 | 0.499 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1459 | 829 | 0.432 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2999 | 2748 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3010 | 2808 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.471 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 735 | -2275 | 4.095 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 950 | -309 | 1.326 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3061 | 2298 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3086 | 2963 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 238 | -155 | 1.654 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.861 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 687 | -1365 | 2.989 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 537 | -493 | 1.918 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 366 | -215 | 1.587 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 64 | -26 | 1.413 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1037 | -1978 | 2.908 | |
CH2CCH2 | allene | 8 | E | 3086 | 1449 | -1637 | 2.130 | |
C3H6O | Oxetane | 18 | B1 | 90 | -74 | -164 | -1.216 | |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 258 | -414 | 2.605 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2420 | 4.674 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -167 | -617 | -2.694 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 213 | -69 | 1.327 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 169 | -168 | 1.988 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 142 | -53 | 1.372 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 120 | -180 | 2.500 |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 277 | -95 | 1.343 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 398 | -208 | 1.522 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 710 | 228 | 0.679 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.550 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -175 | -577 | -2.293 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 604 | -428 | 1.708 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 990 | 343 | 0.654 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 455 | -452 | 1.992 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 902 | 410 | 0.545 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 337 | 130 | 0.615 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 313 | -105 | 1.334 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 662 | -441 | 1.666 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 49 | -63 | 2.286 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 98 | -98 | 2.000 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 226 | -97 | 1.428 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 121 | -39 | 1.318 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 535 | 254 | 0.525 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2212 | 1258 | 0.431 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1582 | -601 | 1.380 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2189 | 588 | 0.731 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1654 | -956 | 1.578 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 467 | -569 | 2.220 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1905 | -705 | 1.370 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1079 | -555 | 1.515 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 919 | -490 | 1.533 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.641 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.696 | |
H2OH2O | water dimer | 11 | A" | 108 | 157 | 49 | 0.688 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 279 | 231 | 0.171 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.402 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2990 | 782 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2140 | 519 | 0.757 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 489 | -1038 | 3.121 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 170 | 53 | 0.690 |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 56 | -156 | 3.780 |