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
CCD/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 304 | 104 | 0.657 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3504 | 454 | 0.870 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2728 | 928 | 0.660 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 516 | -188 | 1.365 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.333 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 741 | -155 | 1.209 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 428 | -1014 | 3.373 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 859 | -292 | 1.340 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3136 | 2865 | 0.086 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 199 | -2761 | 14.864 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 256 | -2704 | 11.542 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 690 | -756 | 2.096 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 787 | -657 | 1.835 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1507 | 781 | 0.482 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1514 | 884 | 0.416 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3136 | 2885 | 0.080 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3147 | 2945 | 0.064 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 113 | -2897 | 26.746 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 771 | -2239 | 3.903 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 998 | -261 | 1.262 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3194 | 2431 | 0.239 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3219 | 3096 | 0.038 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 305 | -88 | 1.287 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -47 | -108 | -1.290 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 714 | -2365 | 4.314 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2737 | 553 | 0.798 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 266 | -184 | 1.692 | |
CF2I2 | difluorodiiodomethane | 7 | B1 | 200 | 290 | 90 | 0.691 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4093 | 405 | 0.901 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1862 | 492 | 0.736 | |
CN | Cyano radical | 1 | Σ | 2042 | 2698 | 656 | 0.757 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3753 | 437 | 0.884 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 152 | -250 | 2.642 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2703 | 508 | 0.812 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2956 | 1106 | 0.626 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 696 | -336 | 1.482 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1108 | 461 | 0.584 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 531 | -376 | 1.709 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1030 | 538 | 0.478 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 41 | -31 | 1.747 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2689 | 813 | 0.698 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -81 | -277 | -2.428 | |
C3 | carbon trimer | 3 | Πu | 63 | 114 | 51 | 0.554 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 631 | 350 | 0.445 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 631 | 277 | 0.561 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1644 | -539 | 1.328 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2274 | 673 | 0.704 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2966 | 414 | 0.860 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 824 | -212 | 1.257 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 489 | -111 | 1.227 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1103 | -306 | 1.278 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 520 | 212 | 0.592 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 323 | -169 | 1.524 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3270 | 465 | 0.858 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 419 | -121 | 1.290 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3123 | 915 | 0.707 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2355 | 734 | 0.688 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 518 | -1009 | 2.949 | |
ONNO | NO dimer | 2 | A1 | 239 | 388 | 149 | 0.617 | |
ONNO | NO dimer | 3 | A1 | 135 | 335 | 200 | 0.402 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.518 |
ONNO | NO dimer | 6 | B2 | 429 | 764 | 334 | 0.562 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 534 | 318 | 0.404 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 254 | -216 | 1.851 |