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=FULL/cc-pVTZ
Calculated values were scaled by 0.9481.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 293 | 93 | 0.683 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 99 | -189 | 2.908 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 136 | -36 | 1.268 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.523 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.403 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2909 | 1448 | 0.502 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2966 | 2695 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 187 | -2773 | 15.792 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.178 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 649 | -797 | 2.228 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 744 | -700 | 1.941 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1437 | 711 | 0.505 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1444 | 814 | 0.436 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2986 | 2735 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2996 | 2794 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.772 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 735 | -2275 | 4.094 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 946 | -313 | 1.331 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3019 | 2256 | 0.253 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3044 | 2921 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.754 | |
C3H6O | Oxetane | 18 | B1 | 90 | 23 | -67 | 3.954 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -63 | -124 | -0.969 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 689 | -2389 | 4.466 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.299 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 240 | -210 | 1.875 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 399 | 165 | 0.587 |
HCCN | cyanomethylene | 5 | Π | 129 | -372 | -501 | -0.346 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 191 | -211 | 2.101 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 893 | -898 | 2.005 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 656 | -376 | 1.573 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1048 | 401 | 0.618 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 500 | -407 | 1.812 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 968 | 476 | 0.508 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 33 | -39 | 2.189 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 768 | -336 | 1.437 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 400 | 120 | 0.699 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 141 | -56 | 1.395 | |
C3 | carbon trimer | 3 | Πu | 63 | 93 | 29 | 0.685 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 589 | 308 | 0.477 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 814 | 508 | 0.376 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1561 | -622 | 1.398 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2160 | 559 | 0.741 | |
Br3- | tribromide anion | 2 | Σu | 214 | 167 | -47 | 1.280 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 214 | -113 | 1.526 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 494 | 186 | 0.623 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 303 | -189 | 1.622 | |
F3- | trifluoride anion | 2 | Σu | 550 | 411 | -139 | 1.339 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -121 | 1.478 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.363 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2229 | 608 | 0.727 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 485 | -307 | 1.632 | |
ONNO | NO dimer | 2 | A1 | 239 | 368 | 129 | 0.650 | |
ONNO | NO dimer | 3 | A1 | 135 | 324 | 189 | 0.415 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 217 | 100 | 0.540 |
ONNO | NO dimer | 6 | B2 | 429 | 724 | 295 | 0.592 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 547 | 167 | 0.694 |