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
CCSD/6-31G(2df,p)
Calculated values were scaled by 0.9455.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 214 | 69 | 0.679 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 307 | 107 | 0.652 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 204 | -58 | 1.281 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -130 | -419 | -2.219 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.564 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.413 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2989 | 2718 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.453 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 245 | -2715 | 12.104 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 655 | -791 | 2.207 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 743 | -701 | 1.944 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1433 | 707 | 0.507 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1437 | 807 | 0.439 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2979 | 2728 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2986 | 2784 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 109 | -2901 | 27.580 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 733 | -2277 | 4.107 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 946 | -313 | 1.331 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3036 | 2273 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3056 | 2933 | 0.040 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.559 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1010 | -381 | 1.377 | |
C3H6O | Oxetane | 18 | B1 | 90 | -21 | -110 | -4.371 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -18 | -79 | -3.383 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 676 | -2403 | 4.552 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.337 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -151 | -601 | -2.983 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.656 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -180 | -582 | -2.233 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 134 | -58 | 1.434 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 649 | -383 | 1.590 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1049 | 402 | 0.617 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 492 | -415 | 1.842 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 979 | 487 | 0.502 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 736 | -367 | 1.499 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 428 | 148 | 0.655 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 117 | -79 | 1.680 | |
C3 | carbon trimer | 3 | Πu | 63 | 135 | 72 | 0.470 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1496 | 885 | 0.409 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.480 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 811 | 505 | 0.377 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1569 | -614 | 1.392 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2170 | 569 | 0.738 | |
Br3- | tribromide anion | 2 | Σu | 214 | 156 | -58 | 1.370 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 545 | -240 | 1.440 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 220 | -339 | 2.538 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.674 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 341 | 105 | 0.692 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.302 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.343 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.627 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.648 | |
H2OH2O | water dimer | 12 | A" | 88 | 59 | -29 | 1.500 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.386 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2969 | 761 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2216 | 595 | 0.732 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 326 | -164 | 1.501 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 485 | -1042 | 3.146 | |
ONNO | NO dimer | 2 | A1 | 239 | 367 | 128 | 0.652 | |
ONNO | NO dimer | 3 | A1 | 135 | 335 | 201 | 0.401 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.523 |
ONNO | NO dimer | 6 | B2 | 429 | 706 | 277 | 0.608 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 143 | -69 | 1.479 |