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/6-31+G**
Calculated values were scaled by 0.9338.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.674 |
C2H2 | Acetylene | 4 | Πg | 612 | 444 | -168 | 1.377 | |
CH3CCH | propyne | 10 | E | 328 | 250 | -78 | 1.313 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 130 | -42 | 1.328 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 932 | 468 | 0.498 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 432 | -256 | 1.594 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 69 | -22 | 1.311 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 183 | -2777 | 16.194 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 240 | -2720 | 12.357 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 627 | -819 | 2.305 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 736 | -708 | 1.962 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1435 | 709 | 0.506 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1437 | 807 | 0.438 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2963 | 2712 | 0.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2972 | 2770 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 131 | -2879 | 23.056 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 738 | -2272 | 4.077 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 956 | -303 | 1.317 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3022 | 2259 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3045 | 2922 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 218 | -175 | 1.805 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.842 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 100 | -44 | 1.444 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 117 | 56 | 0.522 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 238 | -212 | 1.889 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 214 | -68 | 1.319 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 162 | -175 | 2.081 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 454 | -152 | 1.335 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -39 | -441 | -10.313 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 609 | -423 | 1.693 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 989 | 342 | 0.654 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 462 | -445 | 1.965 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 904 | 412 | 0.544 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 324 | -94 | 1.292 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 747 | -356 | 1.477 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 62 | -20 | 1.331 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -142 | -338 | -1.383 | |
C3 | carbon trimer | 3 | Πu | 63 | -101 | -164 | -0.628 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 220 | -103 | 1.470 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 557 | 276 | 0.505 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1563 | -620 | 1.397 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2163 | 562 | 0.740 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 477 | 169 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.671 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 383 | -157 | 1.410 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2164 | 543 | 0.749 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 485 | -1043 | 3.151 | |
ONNO | NO dimer | 3 | A1 | 135 | 296 | 161 | 0.455 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 188 | 71 | 0.621 |
ONNO | NO dimer | 6 | B2 | 429 | 669 | 240 | 0.641 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 155 | 55 | 0.645 |