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
MP3=FULL/TZVP
Calculated values were scaled by 0.9337.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 308 | 108 | 0.648 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2640 | 840 | 0.682 | |
CH3CCH | propyne | 10 | E | 328 | 190 | -138 | 1.722 | |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 120 | -55 | 1.457 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 126 | -46 | 1.370 | |
C10H8 | naphthalene | 10 | Au | 970 | 693 | -277 | 1.400 | |
C10H8 | naphthalene | 11 | Au | 841 | 605 | -236 | 1.390 | |
C10H8 | naphthalene | 12 | Au | 581 | 137 | -444 | 4.253 | |
C10H8 | naphthalene | 13 | Au | 195 | -1358 | -1553 | -0.144 | |
C10H8 | naphthalene | 14 | B1g | 943 | 674 | -269 | 1.400 | |
C10H8 | naphthalene | 16 | B1g | 386 | -94 | -480 | -4.110 | |
C10H8 | naphthalene | 25 | B2g | 980 | 725 | -255 | 1.351 | |
C10H8 | naphthalene | 26 | B2g | 876 | 591 | -285 | 1.482 | |
C10H8 | naphthalene | 27 | B2g | 770 | -509 | -1279 | -1.511 | |
C10H8 | naphthalene | 28 | B2g | 461 | -2196 | -2657 | -0.210 | |
C10H8 | naphthalene | 45 | B3u | 958 | 700 | -258 | 1.368 | |
C10H8 | naphthalene | 46 | B3u | 782 | 569 | -213 | 1.373 | |
C10H8 | naphthalene | 47 | B3u | 476 | 123 | -353 | 3.877 | |
C10H8 | naphthalene | 48 | B3u | 176 | -434 | -610 | -0.406 | |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 687 | -264 | 1.385 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 231 | -174 | 1.755 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 263 | -424 | 2.613 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1325 | -1623 | -0.225 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 319 | -166 | 1.520 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 85 | -37 | 1.435 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 404 | -1038 | 3.574 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 809 | -342 | 1.423 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2878 | 1417 | 0.508 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2952 | 2681 | 0.092 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.654 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 652 | -212 | 1.325 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -245 | -859 | -2.509 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 161 | -314 | 2.954 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -137 | -530 | -2.865 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.780 | |
C4H4Se | selenophene | 9 | A2 | 915 | 700 | -215 | 1.307 | |
C4H4Se | selenophene | 11 | A2 | 535 | 352 | -183 | 1.518 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 264 | -275 | 2.043 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 447 | -131 | 1.292 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 321 | -161 | 1.500 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 997 | -394 | 1.396 | |
C3H6O | Oxetane | 18 | B1 | 90 | -35 | -124 | -2.596 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -150 | -211 | -0.408 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 656 | -2423 | 4.693 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 168 | -91 | 1.543 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.348 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 128 | -56 | 1.438 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 143 | -307 | 3.150 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 727 | -245 | 1.338 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 216 | -121 | 1.558 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 135 | -41 | 1.304 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.289 | |
CN | Cyano radical | 1 | Σ | 2042 | 2510 | 468 | 0.814 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2255 | 415 | 0.816 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 711 | 339 | 0.523 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 435 | -172 | 1.395 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 411 | 177 | 0.569 |
HCCN | cyanomethylene | 5 | Π | 129 | -499 | -628 | -0.258 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.654 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -179 | -581 | -2.242 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3134 | 1343 | 0.571 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2818 | 968 | 0.656 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 46 | -26 | 1.565 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1195 | 365 | 0.695 | |
O3 | Ozone | 3 | B2 | 1042 | 1620 | 578 | 0.643 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2622 | 746 | 0.716 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2327 | 709 | 0.695 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -125 | -234 | -0.875 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.691 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1878 | 876 | 0.533 | |
C3 | carbon trimer | 3 | Πu | 63 | -181 | -244 | -0.351 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 120 | -203 | 2.703 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.507 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1551 | -632 | 1.408 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2146 | 545 | 0.746 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2218 | 997 | 0.550 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 505 | -165 | 1.328 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 365 | -302 | 1.828 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.453 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.515 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 397 | -265 | 1.668 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 342 | 106 | 0.690 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 457 | -143 | 1.312 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1053 | -356 | 1.339 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 300 | -159 | 1.530 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 481 | 173 | 0.641 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.655 | |
H2OH2O | water dimer | 8 | A' | 103 | 157 | 54 | 0.658 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 251 | -124 | 1.495 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 11 | -37 | 4.452 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.382 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2947 | 739 | 0.749 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2262 | 641 | 0.717 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -299 | 1.607 | |
ONNO | NO dimer | 3 | A1 | 135 | 247 | 113 | 0.544 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.566 |
ONNO | NO dimer | 6 | B2 | 429 | 633 | 204 | 0.678 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 595 | 189 | 0.682 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 555 | 175 | 0.685 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 709 | -301 | 1.424 |