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
MP4/TZVP
Calculated values were scaled by 0.9629.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 319 | 119 | 0.628 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.261 | |
C2H4 | Ethylene | 7 | B2g | 940 | 718 | -222 | 1.309 | |
C2H2 | Acetylene | 4 | Πg | 612 | -48 | -660 | -12.619 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3534 | 484 | 0.863 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2733 | 933 | 0.659 | |
CH3CCH | propyne | 9 | E | 633 | 471 | -162 | 1.343 | |
CH3CCH | propyne | 10 | E | 328 | -133 | -461 | -2.460 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -344 | -632 | -0.840 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 51 | -15 | 1.283 | |
C10H8 | naphthalene | 10 | Au | 970 | 661 | -309 | 1.468 | |
C10H8 | naphthalene | 11 | Au | 841 | 560 | -281 | 1.502 | |
C10H8 | naphthalene | 12 | Au | 581 | -203 | -784 | -2.865 | |
C10H8 | naphthalene | 13 | Au | 195 | -1434 | -1629 | -0.136 | |
C10H8 | naphthalene | 14 | B1g | 943 | 638 | -305 | 1.478 | |
C10H8 | naphthalene | 15 | B1g | 717 | 535 | -182 | 1.341 | |
C10H8 | naphthalene | 16 | B1g | 386 | -335 | -721 | -1.152 | |
C10H8 | naphthalene | 25 | B2g | 980 | 682 | -298 | 1.436 | |
C10H8 | naphthalene | 26 | B2g | 876 | 547 | -329 | 1.602 | |
C10H8 | naphthalene | 27 | B2g | 770 | -673 | -1443 | -1.144 | |
C10H8 | naphthalene | 28 | B2g | 461 | -2295 | -2756 | -0.201 | |
C10H8 | naphthalene | 45 | B3u | 958 | 656 | -302 | 1.461 | |
C10H8 | naphthalene | 46 | B3u | 782 | 533 | -249 | 1.469 | |
C10H8 | naphthalene | 47 | B3u | 476 | -204 | -680 | -2.331 | |
C10H8 | naphthalene | 48 | B3u | 176 | -616 | -792 | -0.286 | |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 622 | -329 | 1.530 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | -146 | -551 | -2.775 | |
C6H4Cl2 | 1,4-dichlorobenzene | 15 | B2g | 934 | 718 | -216 | 1.301 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 211 | -476 | 3.256 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1443 | -1741 | -0.207 | |
C6H4Cl2 | 1,4-dichlorobenzene | 28 | B3u | 819 | 628 | -191 | 1.304 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 213 | -272 | 2.281 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.517 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3008 | 2737 | 0.090 | |
CHCCH2CH3 | 1-Butyne | 24 | torsion | A" | 213 | 160 | -53 | 1.331 |
C4H5N | Pyrrole | 10 | A2 | 864 | 644 | -221 | 1.343 | |
C4H5N | Pyrrole | 11 | A2 | 692 | 507 | -185 | 1.365 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -402 | -1016 | -1.527 | |
C4H5N | Pyrrole | 13 | B1 | 827 | 662 | -165 | 1.249 | |
C4H5N | Pyrrole | 16 | B1 | 475 | -127 | -602 | -3.727 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -251 | -644 | -1.563 | |
C4H4Se | selenophene | 9 | A2 | 915 | 652 | -263 | 1.403 | |
C4H4Se | selenophene | 10 | A2 | 695 | 551 | -144 | 1.261 | |
C4H4Se | selenophene | 11 | A2 | 535 | 184 | -351 | 2.910 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 173 | -366 | 3.119 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 418 | -160 | 1.383 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 194 | -49 | 1.252 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 154 | -328 | 3.121 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 502 | -128 | 1.256 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 151 | -80 | 1.527 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 997 | -394 | 1.395 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 696 | -1356 | 2.948 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 559 | -471 | 1.843 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 376 | -205 | 1.543 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 68 | -22 | 1.324 | |
CH2CO | Ketene | 6 | B1 | 528 | 395 | -133 | 1.337 | |
C3H6O | Oxetane | 18 | B1 | 90 | -84 | -173 | -1.075 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 417 | -133 | 1.318 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -160 | -221 | -0.381 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -418 | -642 | -0.536 |
CH3OC2H5 | Ethane, methoxy- | 30 | A" | 115 | 87 | -28 | 1.314 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 644 | -2435 | 4.784 | |
HCCBr | bromoacetylene | 4 | Π | 618 | 484 | -134 | 1.276 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 168 | -127 | 1.755 | |
HCCCl | Chloroacetylene | 4 | Π | 604 | 461 | -143 | 1.310 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 62 | -264 | 5.289 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 171 | -88 | 1.516 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2661 | 477 | 0.821 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.342 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 121 | -63 | 1.517 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 60 | -390 | 7.540 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 701 | -271 | 1.387 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 165 | -172 | 2.048 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 51 | -125 | 3.434 | |
C4H4 | cyclobutadiene | 11 | B2g | 531 | 357 | -174 | 1.489 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 763 | -672 | 1.881 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 266 | -84 | 1.314 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 519 | -131 | 1.252 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 627 | -174 | 1.278 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1797 | 427 | 0.762 | |
CN | Cyano radical | 1 | Σ | 2042 | 2605 | 563 | 0.784 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 317 | -188 | 1.591 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2322 | 481 | 0.793 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 694 | 323 | 0.535 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 442 | -164 | 1.371 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 695 | 213 | 0.693 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 437 | 203 | 0.536 |
HCCN | cyanomethylene | 5 | Π | 129 | -549 | -677 | -0.235 | |
C6H6 | Trimethylenecycopropane | 9 | A2" | 885 | 628 | -257 | 1.409 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 62 | -150 | 3.408 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | -139 | -479 | -2.438 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 120 | -33 | 1.272 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -200 | -602 | -2.013 | |
SeO2 | Selenium dioxide | 1 | A1 | 922 | 732 | -190 | 1.260 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 293 | -80 | 1.271 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 912 | -239 | 1.262 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2510 | 720 | 0.713 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1456 | -417 | 1.287 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3021 | 1171 | 0.612 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 127 | -38 | 1.301 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 48 | -24 | 1.515 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 262 | -66 | 1.251 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1272 | 442 | 0.652 | |
O3 | Ozone | 3 | B2 | 1042 | 1538 | 496 | 0.678 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 330 | -88 | 1.266 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3456 | 1580 | 0.543 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1875 | -469 | 1.250 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 967 | -430 | 1.445 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 506 | -133 | 1.263 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -85 | -194 | -1.282 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2402 | 1401 | 0.417 | |
Li2O | dilithium oxide | 3 | Πu | 112 | -25 | -137 | -4.398 | |
C3 | carbon trimer | 3 | Πu | 63 | -113 | -177 | -0.560 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1497 | 497 | 0.668 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -78 | -401 | -4.138 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 122 | -38 | 1.307 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 306 | -143 | 1.467 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1592 | -591 | 1.371 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2202 | 601 | 0.727 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 503 | -167 | 1.331 | |
HBNH | Boranimine | 5 | Π | 461 | 333 | -128 | 1.385 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 343 | -323 | 1.941 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 552 | -233 | 1.422 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 226 | -333 | 2.469 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 402 | -260 | 1.646 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 347 | 111 | 0.680 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 289 | -77 | 1.265 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 596 | 356 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.327 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 464 | -136 | 1.293 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1071 | -338 | 1.316 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 353 | -106 | 1.300 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 638 | -339 | 1.532 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 462 | 154 | 0.667 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 277 | -215 | 1.776 | |
H2OH2O | water dimer | 8 | A' | 103 | 160 | 57 | 0.644 | |
F3- | trifluoride anion | 1 | Σg | 461 | 317 | -144 | 1.453 | |
F3- | trifluoride anion | 2 | Σu | 550 | -1211 | -1761 | -0.454 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 259 | -116 | 1.447 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 656 | -402 | 1.612 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 11 | -37 | 4.271 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 500 | -194 | 1.388 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 384 | -105 | 1.272 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 354 | -128 | 1.362 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 217 | -102 | 1.467 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 160 | -64 | 1.397 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 396 | -103 | 1.259 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 288 | -124 | 1.428 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.376 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 412 | -152 | 1.368 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2985 | 777 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2064 | 443 | 0.785 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 504 | -289 | 1.573 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 307 | -99 | 1.321 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 211 | -59 | 1.279 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 304 | -91 | 1.299 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 133 | -247 | 2.864 |