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
CID/cc-pVTZ
Calculated values were scaled by 0.9265.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 286 | 86 | 0.700 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2449 | 649 | 0.735 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 190 | -2770 | 15.572 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.126 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 652 | -794 | 2.218 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 747 | -697 | 1.934 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1442 | 716 | 0.503 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1448 | 818 | 0.435 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2986 | 2735 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2995 | 2793 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 108 | -2902 | 27.772 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 739 | -2271 | 4.075 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 955 | -304 | 1.319 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3041 | 2278 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3063 | 2940 | 0.040 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 42 | -18 | 1.429 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -46 | -107 | -1.338 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 692 | -2387 | 4.450 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 217 | -233 | 2.072 | |
CN | Cyano radical | 1 | Σ | 2042 | 2444 | 401 | 0.836 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 457 | -149 | 1.327 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -75 | -477 | -5.367 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2595 | 745 | 0.713 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 683 | -349 | 1.510 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1098 | 451 | 0.589 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 522 | -385 | 1.739 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1042 | 550 | 0.472 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 2.016 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 1447 | 502 | 0.653 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 3169 | 2059 | 0.350 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2330 | 454 | 0.805 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 389 | 124 | 0.682 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -141 | -337 | -1.393 | |
C3 | carbon trimer | 3 | Πu | 63 | 93 | 30 | 0.682 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 606 | 325 | 0.464 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1532 | -651 | 1.425 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2120 | 519 | 0.755 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.319 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.310 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.343 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 489 | 181 | 0.630 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 306 | -186 | 1.609 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2277 | 656 | 0.712 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 487 | -1040 | 3.133 | |
ONNO | NO dimer | 1 | A1 | 1868 | 412 | -1457 | 4.537 | |
ONNO | NO dimer | 2 | A1 | 239 | 357 | 117 | 0.671 | |
ONNO | NO dimer | 5 | B2 | 1789 | 814 | -975 | 2.199 |