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/TZVP
Calculated values were scaled by 0.9352.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 309 | 109 | 0.648 |
C2H4 | Ethylene | 7 | B2g | 940 | 727 | -213 | 1.293 | |
C2H2 | Acetylene | 4 | Πg | 612 | 340 | -272 | 1.802 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2650 | 850 | 0.679 | |
CH3CCH | propyne | 10 | E | 328 | 164 | -164 | 1.999 | |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 121 | -54 | 1.450 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 126 | -46 | 1.370 | |
C10H8 | naphthalene | 10 | Au | 970 | 691 | -279 | 1.403 | |
C10H8 | naphthalene | 11 | Au | 841 | 600 | -241 | 1.402 | |
C10H8 | naphthalene | 12 | Au | 581 | 135 | -446 | 4.302 | |
C10H8 | naphthalene | 13 | Au | 195 | -1362 | -1557 | -0.143 | |
C10H8 | naphthalene | 14 | B1g | 943 | 671 | -272 | 1.405 | |
C10H8 | naphthalene | 16 | B1g | 386 | -121 | -507 | -3.184 | |
C10H8 | naphthalene | 25 | B2g | 980 | 722 | -258 | 1.358 | |
C10H8 | naphthalene | 26 | B2g | 876 | 588 | -288 | 1.490 | |
C10H8 | naphthalene | 27 | B2g | 770 | -522 | -1292 | -1.476 | |
C10H8 | naphthalene | 28 | B2g | 461 | -2216 | -2677 | -0.208 | |
C10H8 | naphthalene | 45 | B3u | 958 | 698 | -260 | 1.373 | |
C10H8 | naphthalene | 46 | B3u | 782 | 565 | -217 | 1.383 | |
C10H8 | naphthalene | 47 | B3u | 476 | 119 | -357 | 3.999 | |
C10H8 | naphthalene | 48 | B3u | 176 | -457 | -633 | -0.385 | |
C6H5CHO | benzaldehyde | 27 | A" | 996 | 752 | -244 | 1.325 | |
C6H5CHO | benzaldehyde | 28 | A" | 978 | 714 | -264 | 1.369 | |
C6H5CHO | benzaldehyde | 29 | A" | 918 | 678 | -240 | 1.354 | |
C6H5CHO | benzaldehyde | 30 | A" | 852 | 620 | -232 | 1.373 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 183 | -505 | 3.764 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 83 | -367 | 5.403 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | -80 | -480 | -5.030 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | -232 | -449 | -0.937 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -1620 | -1731 | -0.069 |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 667 | -284 | 1.425 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 198 | -207 | 2.041 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 258 | -429 | 2.663 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1362 | -1660 | -0.219 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 293 | -192 | 1.656 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 84 | -38 | 1.457 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 404 | -1038 | 3.569 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 809 | -342 | 1.423 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2883 | 1422 | 0.507 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2957 | 2686 | 0.092 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 187 | -2773 | 15.792 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 238 | -2722 | 12.415 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 630 | -816 | 2.296 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 735 | -709 | 1.965 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1420 | 694 | 0.511 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1425 | 795 | 0.442 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2969 | 2718 | 0.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2978 | 2776 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.281 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 740 | -2270 | 4.065 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 945 | -314 | 1.332 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3026 | 2263 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3049 | 2926 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.649 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 651 | -213 | 1.328 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -264 | -878 | -2.327 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 142 | -333 | 3.354 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -163 | -556 | -2.404 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.795 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 67 | -77 | 2.164 | |
C4H4Se | selenophene | 9 | A2 | 915 | 685 | -230 | 1.336 | |
C4H4Se | selenophene | 11 | A2 | 535 | 318 | -217 | 1.685 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 253 | -286 | 2.130 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 443 | -135 | 1.303 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 278 | -204 | 1.735 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 176 | -55 | 1.313 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 997 | -394 | 1.395 | |
C3H6O | Oxetane | 18 | B1 | 90 | -40 | -130 | -2.243 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -169 | -230 | -0.361 | |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 336 | -196 | 1.583 | |
C6H4Cl2 | 1,3-dichlorobenzene | 14 | A2 | 212 | 154 | -58 | 1.376 | |
C6H4Cl2 | 1,3-dichlorobenzene | 15 | B1 | 964 | 731 | -233 | 1.318 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 240 | -432 | 2.795 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 141 | -292 | 3.069 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -1340 | -1515 | -0.131 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 650 | -2428 | 4.734 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 217 | -109 | 1.505 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 168 | -91 | 1.537 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.348 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 128 | -56 | 1.432 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 127 | -323 | 3.542 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 718 | -254 | 1.353 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 186 | -151 | 1.809 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 110 | -66 | 1.601 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.285 | |
CN | Cyano radical | 1 | Σ | 2042 | 2512 | 470 | 0.813 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2256 | 416 | 0.816 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 704 | 333 | 0.528 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 431 | -175 | 1.407 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.567 |
HCCN | cyanomethylene | 5 | Π | 129 | -511 | -640 | -0.252 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -195 | -597 | -2.057 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3129 | 1338 | 0.572 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2829 | 979 | 0.654 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 46 | -26 | 1.552 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1197 | 367 | 0.694 | |
O3 | Ozone | 3 | B2 | 1042 | 1622 | 580 | 0.643 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2638 | 762 | 0.711 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2435 | 817 | 0.664 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 49 | -33 | 1.671 |
C3O | Tricarbon monoxide | 5 | Π | 109 | -136 | -245 | -0.802 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 407 | 127 | 0.689 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1892 | 891 | 0.529 | |
C3 | carbon trimer | 3 | Πu | 63 | -188 | -252 | -0.337 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 71 | -252 | 4.551 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.507 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1556 | -627 | 1.403 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2153 | 552 | 0.744 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2270 | 1050 | 0.537 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 501 | -169 | 1.337 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 359 | -308 | 1.858 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.457 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.532 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.670 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 341 | 105 | 0.693 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.342 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1053 | -356 | 1.338 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 303 | -156 | 1.515 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 480 | 172 | 0.641 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.653 | |
H2OH2O | water dimer | 8 | A' | 103 | 155 | 52 | 0.663 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -122 | 1.483 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 10 | -38 | 4.670 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2952 | 744 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2263 | 642 | 0.716 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 494 | -298 | 1.603 | |
ONNO | NO dimer | 3 | A1 | 135 | 248 | 113 | 0.543 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.565 |
ONNO | NO dimer | 6 | B2 | 429 | 631 | 202 | 0.680 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 592 | 186 | 0.686 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 552 | 172 | 0.688 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 709 | -301 | 1.425 |