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
CISD/cc-pVDZ
Calculated values were scaled by 0.9218.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 319 | 119 | 0.627 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2340 | 540 | 0.769 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.561 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.416 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2965 | 2694 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 189 | -2771 | 15.672 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.278 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 636 | -810 | 2.272 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 735 | -709 | 1.964 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1408 | 682 | 0.516 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1416 | 786 | 0.445 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2959 | 2708 | 0.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2965 | 2763 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 109 | -2901 | 27.572 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 728 | -2282 | 4.133 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 936 | -323 | 1.345 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3018 | 2255 | 0.253 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3039 | 2916 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 250 | -143 | 1.573 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.543 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 673 | -2406 | 4.576 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -162 | -612 | -2.782 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -246 | -648 | -1.634 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2449 | 599 | 0.756 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 654 | -378 | 1.579 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1046 | 399 | 0.618 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 499 | -408 | 1.817 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 976 | 484 | 0.504 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.959 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2459 | 583 | 0.763 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -218 | -414 | -0.900 | |
C3 | carbon trimer | 3 | Πu | 63 | 121 | 58 | 0.524 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 580 | 299 | 0.484 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1516 | -667 | 1.440 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2098 | 497 | 0.763 | |
Br3- | tribromide anion | 2 | Σu | 214 | 159 | -55 | 1.347 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 575 | 335 | 0.417 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 763 | -273 | 1.357 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 445 | -155 | 1.347 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1031 | -378 | 1.367 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 471 | 163 | 0.654 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.679 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.400 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2949 | 741 | 0.749 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2241 | 620 | 0.723 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 486 | -1041 | 3.144 | |
ONNO | NO dimer | 1 | A1 | 1868 | 393 | -1475 | 4.753 | |
ONNO | NO dimer | 2 | A1 | 239 | 343 | 103 | 0.698 | |
ONNO | NO dimer | 5 | B2 | 1789 | 770 | -1019 | 2.325 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1040 | -447 | 1.429 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 711 | -299 | 1.421 |