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)/6-311G*
Calculated values were scaled by 0.9626.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 347 | 147 | 0.577 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.254 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 90 | 29 | 0.678 | |
C2H2 | Acetylene | 4 | Πg | 612 | 330 | -282 | 1.857 | |
CH3CCH | propyne | 9 | E | 633 | 498 | -135 | 1.271 | |
CH3CCH | propyne | 10 | E | 328 | 210 | -118 | 1.563 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 463 | -241 | 1.521 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.497 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 711 | -185 | 1.260 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 555 | -183 | 1.329 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.303 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.277 | |
C10H8 | naphthalene | 12 | Au | 581 | 409 | -172 | 1.420 | |
C10H8 | naphthalene | 27 | B2g | 770 | 402 | -368 | 1.916 | |
C10H8 | naphthalene | 28 | B2g | 461 | -371 | -832 | -1.241 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 445 | -243 | 1.547 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 397 | -290 | 1.729 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.493 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.401 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2976 | 2705 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.405 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.206 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 633 | -813 | 2.284 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 739 | -705 | 1.953 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1450 | 724 | 0.501 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1451 | 821 | 0.434 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2981 | 2730 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2989 | 2787 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 115 | -2895 | 26.168 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 747 | -2263 | 4.028 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 970 | -289 | 1.299 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3038 | 2275 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3060 | 2937 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 31 | -362 | 12.585 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.848 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1016 | -375 | 1.369 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 702 | -1350 | 2.922 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 563 | -467 | 1.831 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 378 | -203 | 1.538 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1033 | -1982 | 2.918 | |
CH2CCH2 | allene | 8 | E | 3086 | 1434 | -1652 | 2.152 | |
C3H6O | Oxetane | 18 | B1 | 90 | -36 | -126 | -2.505 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -55 | -116 | -1.119 | |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 258 | -414 | 2.608 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 648 | -2431 | 4.751 | |
HCCBr | bromoacetylene | 4 | Π | 618 | 483 | -135 | 1.280 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 168 | -127 | 1.759 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 731 | -265 | 1.363 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -148 | -598 | -3.045 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 213 | -124 | 1.579 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 396 | 139 | 0.648 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 203 | -97 | 1.480 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 429 | -178 | 1.414 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 691 | 209 | 0.698 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 458 | 224 | 0.511 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 302 | 112 | 0.630 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -161 | -563 | -2.491 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 632 | -400 | 1.634 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1009 | 362 | 0.641 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 481 | -426 | 1.885 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 908 | 416 | 0.542 | |
IF5 | pentafluoroiodine | 7 | E | 591 | 326 | -265 | 1.813 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.108 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 59 | -61 | 2.047 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 304 | -114 | 1.377 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 657 | -446 | 1.679 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 55 | -56 | 2.014 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 83 | -113 | 2.366 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 212 | -111 | 1.526 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 522 | 241 | 0.539 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1546 | -637 | 1.412 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2139 | 538 | 0.749 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 980 | 790 | 0.194 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 1924 | 703 | 0.634 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.277 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1056 | -353 | 1.334 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 464 | 156 | 0.664 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.679 | |
H2OH2O | water dimer | 11 | A" | 108 | 167 | 59 | 0.647 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 21 | -27 | 2.326 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 427 | 143 | 0.665 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.365 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2962 | 754 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2159 | 538 | 0.751 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 502 | -1025 | 3.043 | |
ONNO | NO dimer | 3 | A1 | 135 | 87 | -48 | 1.551 |