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
QCISD/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 301 | 101 | 0.664 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 87 | 26 | 0.697 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1195 | 435 | 0.636 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 510 | -194 | 1.379 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 121 | -164 | 2.351 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 738 | -158 | 1.215 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 198 | -2762 | 14.971 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 255 | -2705 | 11.624 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 679 | -767 | 2.131 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 776 | -668 | 1.861 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1505 | 779 | 0.483 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1511 | 881 | 0.417 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3128 | 2877 | 0.080 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3139 | 2937 | 0.064 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.927 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 770 | -2240 | 3.910 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 994 | -265 | 1.267 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3185 | 2422 | 0.240 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3210 | 3087 | 0.038 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 290 | -103 | 1.357 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 709 | -2370 | 4.342 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 209 | -241 | 2.155 | |
CF2I2 | difluorodiiodomethane | 7 | B1 | 200 | 287 | 87 | 0.697 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 136 | -266 | 2.945 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 294 | -529 | 2.797 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 680 | -352 | 1.518 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1083 | 436 | 0.597 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 518 | -389 | 1.750 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 992 | 500 | 0.496 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 41 | -31 | 1.754 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 742 | -362 | 1.487 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 138 | -58 | 1.419 | |
C3 | carbon trimer | 3 | Πu | 63 | 48 | -15 | 1.309 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 268 | -313 | 2.169 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 178 | -38 | 1.211 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1639 | -544 | 1.332 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2268 | 667 | 0.706 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2957 | 405 | 0.863 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 513 | 205 | 0.600 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 317 | -175 | 1.550 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 415 | -125 | 1.303 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3114 | 906 | 0.709 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2313 | 692 | 0.701 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -282 | 1.553 | |
ONNO | NO dimer | 2 | A1 | 239 | 402 | 162 | 0.596 | |
ONNO | NO dimer | 3 | A1 | 135 | 332 | 197 | 0.405 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 216 | 99 | 0.542 |
ONNO | NO dimer | 6 | B2 | 429 | 755 | 326 | 0.568 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 525 | 309 | 0.411 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 248 | -222 | 1.896 |