| |
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(T)=FULL/aug-cc-pVDZ
Calculated values were scaled by 0.9712.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 303 | 103 | 0.659 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 194 | -68 | 1.351 | |
| C2H2 | Acetylene | 4 | Πg | 612 | 365 | -247 | 1.678 | |
| C2H2+ | acetylene cation | 5 | Πu | 837 | 664 | -173 | 1.260 | |
| CH3CCH | propyne | 10 | E | 328 | 247 | -81 | 1.330 | |
| CHONH2 | formamide | 12 | torsion | A" | 289 | 32 | -257 | 8.982 |
| CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 135 | -37 | 1.274 | |
| CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.525 | |
| CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.408 | |
| CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3007 | 2736 | 0.090 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 189 | -2771 | 15.693 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.271 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 629 | -817 | 2.300 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 717 | -727 | 2.013 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1420 | 694 | 0.511 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1428 | 798 | 0.441 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3009 | 2758 | 0.083 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3018 | 2816 | 0.067 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 106 | -2904 | 28.500 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 733 | -2277 | 4.108 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 941 | -318 | 1.337 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3073 | 2310 | 0.248 | |
| CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3095 | 2972 | 0.040 | |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 115 | -73 | 1.640 | |
| CHSNH2 | thioformamide | 12 | A" | 393 | 275 | -118 | 1.431 | |
| C4H2 | Diacetylene | 7 | Πg | 482 | -628 | -1110 | -0.768 | |
| C4H2 | Diacetylene | 8 | Πu | 630 | 502 | -128 | 1.256 | |
| C4H2 | Diacetylene | 9 | Πu | 231 | 124 | -107 | 1.861 | |
| CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 994 | -397 | 1.399 | |
| F2CCCF2 | tetrafluoroallene | 8 | E | 1248 | 573 | -675 | 2.179 | |
| F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 63 | -27 | 1.420 | |
| CH2CCH2 | allene | 1 | A1 | 3015 | 1039 | -1976 | 2.902 | |
| CH2CCH2 | allene | 8 | E | 3086 | 1425 | -1661 | 2.166 | |
| C3H6O | Oxetane | 12 | A2 | 986 | 796 | -190 | 1.239 | |
| C3H6O | Oxetane | 18 | B1 | 90 | -83 | -173 | -1.080 | |
| C3H6O | Oxetane | 23 | B2 | 1228 | 983 | -245 | 1.249 | |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | -117 | -178 | -0.523 | |
| HCNO | fulminic acid | 5 | torsion | Π | 224 | -208 | -432 | -1.078 |
| CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 651 | -2428 | 4.730 | |
| HCCCl | Chloroacetylene | 5 | Π | 326 | 253 | -73 | 1.289 | |
| P(CH3)3 | trimethylphosphine | 22 | E | 259 | 193 | -66 | 1.345 | |
| CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 128 | -36 | 1.278 |
| H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 239 | -211 | 1.882 | |
| LiOH | lithium hydroxide | 3 | Π | 257 | 390 | 133 | 0.658 | |
| SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 274 | -76 | 1.279 | |
| C2H- | Ethynyl anion | 3 | Π | 505 | 393 | -112 | 1.283 | |
| C2H | Ethynyl radical | 3 | torsion | Π | 372 | -101 | -473 | -3.681 |
| CH3 | Methyl radical | 2 | torsion | A2" | 606 | 486 | -120 | 1.247 |
| CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 417 | 183 | 0.561 |
| HCCN | cyanomethylene | 5 | Π | 129 | -472 | -601 | -0.273 | |
| CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.654 | |
| CH2Cl | chloromethyl radical | 4 | B1 | 402 | -142 | -544 | -2.827 | |
| BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 525 | -1266 | 3.411 | |
| NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 609 | -423 | 1.695 | |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 982 | 335 | 0.659 | |
| NF3 | Nitrogen trifluoride | 3 | E | 907 | 463 | -444 | 1.957 | |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 861 | 369 | 0.572 | |
| N2O | Nitrous oxide | 1 | Σ | 2224 | 2634 | 410 | 0.844 | |
| N2O | Nitrous oxide | 3 | Π | 589 | 378 | -211 | 1.559 | |
| OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 314 | -104 | 1.332 | |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 598 | -152 | 1.253 | |
| SF5 | Sulfur pentafluoride | 9 | E | 387 | 312 | -75 | 1.242 | |
| C3O | Tricarbon monoxide | 5 | Π | 109 | -72 | -181 | -1.523 | |
| Li2O | dilithium oxide | 3 | Πu | 112 | 195 | 84 | 0.571 | |
| SiC2 | Silicon dicarbide | 3 | B2 | 196 | -165 | -362 | -1.189 | |
| C3 | carbon trimer | 3 | Πu | 63 | -176 | -239 | -0.361 | |
| C4 | Carbon tetramer | 4 | Πg | 323 | -253 | -576 | -1.275 | |
| C4 | Carbon tetramer | 5 | Πu | 160 | 82 | -78 | 1.940 | |
| S3 | Sulfur trimer | 2 | A1 | 281 | 536 | 255 | 0.525 | |
| SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1583 | -600 | 1.379 | |
| SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2189 | 588 | 0.731 | |
| SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 896 | 623 | 0.305 | |
| HSSSH | trisulfane | 5 | A' | 240 | 191 | -49 | 1.256 | |
| PO | Phosphorus monoxide | 1 | Σ | 1220 | 3570 | 2350 | 0.342 | |
| GeF | Germanium monofluoride | 1 | Σ | 809 | 628 | -181 | 1.288 | |
| B4H10 | Tetraborane(10) | 10 | A1 | 827 | 660 | -167 | 1.253 | |
| B4H10 | Tetraborane(10) | 11 | A1 | 785 | 548 | -237 | 1.433 | |
| B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.498 | |
| B4H10 | Tetraborane(10) | 19 | A2 | 662 | 387 | -275 | 1.711 | |
| Cl3- | trichloride anion | 2 | Σu | 327 | 261 | -66 | 1.251 | |
| B5H9 | pentaborane9 | 13 | B1 | 240 | 593 | 353 | 0.405 | |
| B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
| B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.307 | |
| B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.344 | |
| OPCl | Phosphorus oxychloride | 2 | A' | 308 | 463 | 155 | 0.666 | |
| OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.759 | |
| H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.684 | |
| F3- | trifluoride anion | 1 | Σg | 461 | 370 | -91 | 1.245 | |
| H2POH | Phosphinous acid | 9 | A" | 375 | 249 | -126 | 1.506 | |
| Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -21 | 1.808 | |
| CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.390 | |
| H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2998 | 790 | 0.737 | |
| H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2149 | 528 | 0.754 | |
| SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 489 | -303 | 1.621 | |
| ONNO | NO dimer | 3 | A1 | 135 | 204 | 70 | 0.659 | |
| ONNO | NO dimer | 4 | torsion | A2 | 117 | 202 | 85 | 0.580 |
| AlNC | Aluminum isocyanide | 3 | Π | 100 | 77 | -23 | 1.299 |