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/aug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 312 | 112 | 0.641 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.307 | |
C2H2 | Acetylene | 4 | Πg | 612 | 445 | -167 | 1.374 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 70 | -219 | 4.154 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 143 | -29 | 1.201 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 426 | -1016 | 3.383 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 851 | -300 | 1.353 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3114 | 2843 | 0.087 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 197 | -2763 | 14.995 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 252 | -2708 | 11.732 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 662 | -784 | 2.185 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 757 | -687 | 1.907 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1477 | 751 | 0.491 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1485 | 855 | 0.424 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3121 | 2870 | 0.080 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3130 | 2928 | 0.065 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.384 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 763 | -2247 | 3.946 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 982 | -277 | 1.281 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3185 | 2422 | 0.240 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3207 | 3084 | 0.038 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -78 | 1.702 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 42 | -18 | 1.440 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -600 | -1082 | -0.804 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 163 | -68 | 1.414 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1043 | -348 | 1.333 | |
C3H6O | Oxetane | 18 | B1 | 90 | -64 | -154 | -1.405 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -121 | -182 | -0.503 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 688 | -2391 | 4.476 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.281 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 768 | -228 | 1.297 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 262 | -188 | 1.719 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 278 | -59 | 1.210 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 405 | 149 | 0.633 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 288 | -62 | 1.217 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 298 | -73 | 1.246 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 500 | -107 | 1.213 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 426 | 192 | 0.550 |
HCCN | cyanomethylene | 5 | Π | 129 | -483 | -612 | -0.267 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 303 | 113 | 0.628 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -137 | -539 | -2.945 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 774 | -1017 | 2.315 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 655 | -377 | 1.576 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1051 | 404 | 0.615 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 498 | -409 | 1.820 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 954 | 462 | 0.516 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 342 | -76 | 1.221 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3399 | 1781 | 0.476 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 778 | -326 | 1.419 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -81 | -190 | -1.340 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 403 | 123 | 0.695 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 207 | 95 | 0.539 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -183 | -379 | -1.073 | |
C3 | carbon trimer | 3 | Πu | 63 | -188 | -252 | -0.337 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1111 | 500 | 0.550 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -150 | -473 | -2.160 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 589 | 308 | 0.477 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1635 | -548 | 1.335 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2262 | 661 | 0.708 | |
Br3- | tribromide anion | 2 | Σu | 214 | 169 | -45 | 1.266 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3056 | 504 | 0.835 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 656 | -153 | 1.234 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 687 | -140 | 1.204 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 563 | -222 | 1.394 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 231 | -328 | 2.422 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 402 | -260 | 1.647 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.687 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 228 | -99 | 1.431 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 616 | 376 | 0.390 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 802 | -234 | 1.293 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 478 | -122 | 1.256 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1095 | -314 | 1.287 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 488 | 180 | 0.631 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.648 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.681 | |
F3- | trifluoride anion | 2 | Σu | 550 | 393 | -157 | 1.400 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -121 | 1.477 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 23 | -25 | 2.053 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 406 | -134 | 1.331 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3112 | 904 | 0.709 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2294 | 673 | 0.707 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 509 | -283 | 1.557 | |
ONNO | NO dimer | 2 | A1 | 239 | 376 | 137 | 0.636 | |
ONNO | NO dimer | 3 | A1 | 135 | 323 | 189 | 0.416 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 222 | 105 | 0.526 |
ONNO | NO dimer | 6 | B2 | 429 | 724 | 295 | 0.593 |