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/6-31G(2df,p)
Calculated values were scaled by 0.9416.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 220 | 75 | 0.658 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 309 | 109 | 0.647 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -71 | -359 | -4.083 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.531 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2986 | 2022 | 0.323 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 195 | -2765 | 15.164 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 248 | -2712 | 11.930 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 669 | -777 | 2.160 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 750 | -694 | 1.926 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1440 | 714 | 0.504 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1441 | 811 | 0.437 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2976 | 2725 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2982 | 2780 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 27.127 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 737 | -2273 | 4.082 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 952 | -307 | 1.323 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3030 | 2267 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3050 | 2927 | 0.040 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1018 | -373 | 1.367 | |
C3H6O | Oxetane | 18 | B1 | 90 | -23 | -112 | -3.990 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 678 | -2401 | 4.541 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -126 | -576 | -3.580 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 558 | -164 | 1.294 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.287 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -164 | -566 | -2.458 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 95 | -97 | 2.031 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 650 | -382 | 1.589 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1049 | 402 | 0.617 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 493 | -414 | 1.840 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 981 | 489 | 0.502 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 341 | 134 | 0.607 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 757 | -347 | 1.459 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 436 | 156 | 0.642 | |
C3 | carbon trimer | 3 | Πu | 63 | 147 | 84 | 0.431 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 590 | 309 | 0.477 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 809 | 503 | 0.378 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1570 | -613 | 1.391 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2172 | 571 | 0.737 | |
Br3- | tribromide anion | 2 | Σu | 214 | 158 | -56 | 1.355 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 561 | -224 | 1.400 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 237 | -322 | 2.362 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 387 | -275 | 1.712 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 571 | 331 | 0.420 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.321 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1058 | -351 | 1.331 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 493 | 185 | 0.624 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.644 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2223 | 602 | 0.729 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 482 | -311 | 1.645 | |
ONNO | NO dimer | 2 | A1 | 239 | 364 | 125 | 0.657 | |
ONNO | NO dimer | 3 | A1 | 135 | 336 | 201 | 0.401 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.519 |
ONNO | NO dimer | 6 | B2 | 429 | 706 | 277 | 0.608 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1143 | -344 | 1.301 |