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
QCISD/aug-cc-pVDZ
Calculated values were scaled by 0.9687.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 300 | 100 | 0.666 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 193 | -69 | 1.358 | |
C2H2 | Acetylene | 4 | Πg | 612 | 420 | -192 | 1.457 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1264 | 504 | 0.601 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 49 | -240 | 5.917 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 138 | -34 | 1.246 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 551 | -144 | 1.261 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.500 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.399 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3010 | 2739 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 190 | -2770 | 15.556 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.171 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 636 | -810 | 2.272 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 729 | -715 | 1.980 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1429 | 703 | 0.508 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1436 | 806 | 0.439 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3016 | 2765 | 0.083 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3025 | 2823 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 106 | -2904 | 28.373 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 739 | -2271 | 4.076 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 952 | -307 | 1.323 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3078 | 2315 | 0.248 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3100 | 2977 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -82 | 1.765 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 290 | -103 | 1.353 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 40 | -20 | 1.519 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -593 | -1075 | -0.812 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 150 | -81 | 1.544 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1001 | -390 | 1.389 | |
C3H6O | Oxetane | 18 | B1 | 90 | -64 | -154 | -1.399 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -126 | -187 | -0.485 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 125 | -99 | 1.792 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.664 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.319 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.343 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 223 | -227 | 2.018 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 254 | -83 | 1.327 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 276 | -74 | 1.267 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 235 | -136 | 1.578 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 481 | -126 | 1.262 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 413 | 179 | 0.566 |
HCCN | cyanomethylene | 5 | Π | 129 | -484 | -613 | -0.266 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -164 | -566 | -2.444 | |
HClO4 | perchloric acid | 12 | A" | 191 | 135 | -56 | 1.413 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 401 | -1389 | 4.462 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 319 | -99 | 1.310 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 687 | -417 | 1.607 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -86 | -195 | -1.262 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -179 | -375 | -1.099 | |
C3 | carbon trimer | 3 | Πu | 63 | -185 | -248 | -0.343 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 11448 | 10448 | 0.087 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -171 | -494 | -1.886 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 128 | -32 | 1.249 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 802 | 496 | 0.381 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1567 | -616 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2169 | 568 | 0.738 | |
N(SiH3)3 | trisilylamine | 4 | A' | 974 | 2151 | 1177 | 0.453 | |
N(SiH3)3 | trisilylamine | 6 | A' | 493 | 929 | 436 | 0.531 | |
N(SiH3)3 | trisilylamine | 9 | A" | 748 | 2155 | 1407 | 0.347 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2956 | 404 | 0.863 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 624 | -186 | 1.298 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 621 | -219 | 1.353 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 213 | -114 | 1.532 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.308 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1051 | -358 | 1.341 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.660 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.728 | |
H2OH2O | water dimer | 12 | A" | 88 | 126 | 38 | 0.699 | |
F3- | trifluoride anion | 2 | Σu | 550 | 311 | -239 | 1.771 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 245 | -130 | 1.530 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 19 | -29 | 2.546 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3007 | 799 | 0.734 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2202 | 581 | 0.736 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -303 | 1.618 | |
ONNO | NO dimer | 2 | A1 | 239 | 373 | 134 | 0.641 | |
ONNO | NO dimer | 3 | A1 | 135 | 313 | 178 | 0.430 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 213 | 96 | 0.550 |
ONNO | NO dimer | 6 | B2 | 429 | 699 | 270 | 0.614 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 78 | -22 | 1.277 |