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
CCSD/6-311G*
Calculated values were scaled by 0.9535.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 343 | 143 | 0.583 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 90 | 29 | 0.678 | |
C2H2 | Acetylene | 4 | Πg | 612 | 410 | -202 | 1.493 | |
CH3CCH | propyne | 10 | E | 328 | 256 | -72 | 1.281 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 468 | -236 | 1.504 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.465 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 568 | -170 | 1.299 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 130 | -42 | 1.322 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 509 | -179 | 1.352 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.386 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.144 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 641 | -805 | 2.254 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 749 | -695 | 1.928 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1448 | 722 | 0.501 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1449 | 819 | 0.435 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2972 | 2721 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2979 | 2777 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 114 | -2896 | 26.453 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 746 | -2264 | 4.033 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 971 | -288 | 1.297 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3028 | 2265 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3049 | 2926 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 152 | -241 | 2.592 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.640 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -58 | -119 | -1.060 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -102 | -552 | -4.424 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 249 | -88 | 1.353 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 389 | 132 | 0.659 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 215 | -85 | 1.394 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 428 | -179 | 1.417 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 447 | 213 | 0.524 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -146 | -548 | -2.760 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 650 | -382 | 1.588 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1038 | 391 | 0.623 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 495 | -412 | 1.831 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 961 | 469 | 0.512 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 35 | -37 | 2.078 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 318 | -100 | 1.314 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 758 | -346 | 1.456 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -65 | -261 | -3.026 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 553 | 272 | 0.508 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 520 | 166 | 0.681 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 828 | 522 | 0.369 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1537 | -646 | 1.420 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2126 | 525 | 0.753 | |
Br3- | tribromide anion | 2 | Σu | 214 | 163 | -51 | 1.316 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 473 | 165 | 0.652 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.633 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 15 | -33 | 3.271 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 444 | 160 | 0.640 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.360 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2959 | 751 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2212 | 591 | 0.733 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 502 | -1025 | 3.044 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 177 | 0.432 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 220 | 103 | 0.533 |
ONNO | NO dimer | 6 | B2 | 429 | 684 | 255 | 0.627 |