| |
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
CBS-Q
Calculated values were scaled by 1.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3161 | 581 | 0.816 | |
| H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3312 | 594 | 0.821 | |
| HCOOH | Formic acid | 1 | A' | 3570 | 4053 | 483 | 0.881 | |
| CH3OH | Methyl alcohol | 1 | A' | 3681 | 4125 | 444 | 0.892 | |
| CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 355 | 155 | 0.563 |
| C2Cl6 | hexachloroethane | 4 | A1u | 61 | 93 | 32 | 0.658 | |
| C2H2+ | acetylene cation | 4 | Πg | 572 | 855 | 283 | 0.669 | |
| CH3CHO | Acetaldehyde | 3 | A' | 2716 | 3123 | 407 | 0.870 | |
| CHONH2 | formamide | 1 | A' | 3564 | 3981 | 418 | 0.895 | |
| CHONH2 | formamide | 2 | A' | 3439 | 3848 | 409 | 0.894 | |
| CHONH2 | formamide | 12 | torsion | A" | 289 | 168 | -120 | 1.716 |
| CH2NOH | formaldoxime | 1 | A' | 3650 | 4144 | 493 | 0.881 | |
| C2H5CN | ethyl cyanide | 15 | A" | 2849 | 3266 | 417 | 0.872 | |
| C3H6O | 2-Propen-1-ol | 1 | A | 3675 | 4121 | 446 | 0.892 | |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 122 | -66 | 1.540 | |
| CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 58 | 31 | 0.465 |
| CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 167 | 108 | 0.354 | |
| C4H5N | Pyrrole | 1 | A1 | 3531 | 3934 | 403 | 0.898 | |
| CHSNH2 | thioformamide | 1 | A' | 3481 | 3957 | 476 | 0.880 | |
| CHSNH2 | thioformamide | 2 | A' | 3320 | 3828 | 508 | 0.867 | |
| C3F6 | hexafluoropropene | 21 | A" | 60 | 42 | -18 | 1.445 | |
| C2H2O4 | Oxalic Acid | 13 | Bu | 3472 | 4016 | 544 | 0.865 | |
| C3H4N2 | 1H-Imidazole | 1 | A' | 3517 | 3931 | 414 | 0.895 | |
| CH2N4 | 1H-Tetrazole | 1 | A' | 3447 | 3936 | 489 | 0.876 | |
| C2H2N4 | sym-tetrazine | 1 | Ag | 3010 | 3427 | 417 | 0.878 | |
| C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 409 | 155 | 0.621 | |
| N2H4 | Hydrazine | 1 | A | 3398 | 3832 | 434 | 0.887 | |
| N2H4 | Hydrazine | 2 | A | 3329 | 3730 | 401 | 0.892 | |
| N2H4 | Hydrazine | 8 | B | 3350 | 3839 | 489 | 0.873 | |
| N2H4 | Hydrazine | 9 | B | 3314 | 3720 | 406 | 0.891 | |
| CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1104 | -287 | 1.259 | |
| CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1387 | 497 | 0.641 | |
| C2N2 | Cyanogen | 1 | Σg | 2330 | 2750 | 420 | 0.847 | |
| C6H4 | Benzyne | 24 | B2 | 472 | 295 | -177 | 1.601 | |
| Cl2CS | Thiophosgene | 3 | A1 | 220 | 321 | 101 | 0.685 | |
| HCNO | fulminic acid | 5 | torsion | Π | 224 | 594 | 369 | 0.378 |
| CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 787 | -2292 | 3.914 | |
| C6H6 | Benzvalene | 19 | B1 | 761 | 1111 | 350 | 0.685 | |
| LiOH | lithium hydroxide | 1 | Σ | 3688 | 4273 | 586 | 0.863 | |
| H2 | Hydrogen diatomic | 1 | Σg | 4161 | 4649 | 488 | 0.895 | |
| CF3OH | trifluoromethanol | 1 | A' | 3675 | 4100 | 425 | 0.896 | |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 236 | 92 | 0.610 | |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 139 | -32 | 1.233 | |
| CH2NH | Methanimine | 1 | A' | 3263 | 3721 | 459 | 0.877 | |
| C2H | Ethynyl radical | 3 | torsion | Π | 372 | 539 | 167 | 0.690 |
| CH3 | Methyl radical | 2 | torsion | A2" | 606 | 268 | -339 | 2.267 |
| CH2 | Methylene | 1 | A1 | 2806 | 3304 | 499 | 0.849 | |
| HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3970 | 654 | 0.835 | |
| HOCO | Hydrocarboxyl radical | 1 | A' | 3636 | 4107 | 471 | 0.885 | |
| CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 4130 | 480 | 0.884 | |
| CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 861 | 379 | 0.560 |
| CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.550 |
| HCO | Formyl radical | 1 | A' | 2434 | 2892 | 457 | 0.842 | |
| ClCO | carbonyl monochloride | 3 | A' | 335 | 186 | -149 | 1.801 | |
| C2H3 | vinyl | 2 | A' | 2953 | 3359 | 406 | 0.879 | |
| HNCS | Isothiocyanic acid | 1 | A' | 3539 | 3983 | 445 | 0.888 | |
| HNCS | Isothiocyanic acid | 5 | A' | 469 | 370 | -99 | 1.269 | |
| CH3SO2NH2 | methanesulfonamide | 1 | A' | 3245 | 3774 | 529 | 0.860 | |
| CH3SO2NH2 | methanesulfonamide | 15 | A" | 3320 | 3886 | 566 | 0.854 | |
| CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 360 | 109 | 0.698 | |
| HO2 | Hydroperoxy radical | 1 | A' | 3436 | 4024 | 588 | 0.854 | |
| OH | Hydroxyl radical | 1 | Σ | 3570 | 4010 | 441 | 0.890 | |
| OH+ | hydoxyl cation | 1 | Σ | 2956 | 3402 | 446 | 0.869 | |
| CHCl2 | dichloromethyl radical | 4 | A' | 190 | 322 | 132 | 0.590 | |
| CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1015 | 312 | 0.693 | |
| CH2CH2OH | 2-hydroxy ethyl radical | 1 | A' | 3626 | 4110 | 484 | 0.882 | |
| CH2CH2OH | 2-hydroxy ethyl radical | 12 | A" | 2991 | 3407 | 416 | 0.878 | |
| CH2Cl | chloromethyl radical | 4 | B1 | 402 | -404 | -806 | -0.995 | |
| HCP+ | Phosphaethyne cation | 1 | Σ | 2986 | 3440 | 454 | 0.868 | |
| HNC+ | hydrogen isocyanide cation | 1 | Σ | 3365 | 3791 | 426 | 0.888 | |
| HClO4 | perchloric acid | 1 | A' | 3557 | 3978 | 421 | 0.894 | |
| BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2209 | 418 | 0.811 | |
| NH3+ | ammonia cation | 1 | A1' | 3177 | 3590 | 413 | 0.885 | |
| HNO3 | Nitric acid | 1 | A' | 3550 | 4042 | 492 | 0.878 | |
| H2O2 | Hydrogen peroxide | 1 | A | 3599 | 4103 | 504 | 0.877 | |
| H2O2 | Hydrogen peroxide | 5 | B | 3608 | 4106 | 498 | 0.879 | |
| H2O | Water | 1 | A1 | 3657 | 4086 | 429 | 0.895 | |
| H2O | Water | 3 | B2 | 3756 | 4199 | 443 | 0.895 | |
| H2O+ | water cation | 1 | A1 | 3213 | 3627 | 414 | 0.886 | |
| H2O+ | water cation | 3 | B2 | 3259 | 3678 | 419 | 0.886 | |
| O2 | Oxygen diatomic | 1 | Σg | 1556 | 2011 | 455 | 0.774 | |
| O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2550 | 677 | 0.735 | |
| FOOF | Perfluoroperoxide | 2 | A | 630 | 1099 | 469 | 0.573 | |
| FOOF | Perfluoroperoxide | 3 | A | 360 | 568 | 208 | 0.634 | |
| FOOF | Perfluoroperoxide | 5 | B | 614 | 1095 | 481 | 0.561 | |
| FOOF | Perfluoroperoxide | 6 | B | 466 | 724 | 258 | 0.643 | |
| NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 771 | -261 | 1.338 | |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1242 | 595 | 0.521 | |
| NF3 | Nitrogen trifluoride | 3 | E | 907 | 595 | -312 | 1.523 | |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 1219 | 727 | 0.403 | |
| BeBr2 | Beryllium bromide | 3 | Πu | 207 | 334 | 127 | 0.620 | |
| HOCl | hypochlorous acid | 1 | A' | 3609 | 4090 | 481 | 0.882 | |
| NH2OH | hydroxylamine | 1 | A' | 3650 | 4132 | 482 | 0.883 | |
| NH2OH | hydroxylamine | 2 | A' | 3294 | 3729 | 434 | 0.883 | |
| NH2OH | hydroxylamine | 7 | A" | 3359 | 3818 | 459 | 0.880 | |
| N2O | Nitrous oxide | 1 | Σ | 2224 | 2631 | 407 | 0.845 | |
| O3 | Ozone | 1 | A1 | 1110 | 1543 | 433 | 0.719 | |
| NO+ | nitric oxide cation | 1 | Σ | 2344 | 2890 | 546 | 0.811 | |
| NHF2 | difluoramine | 1 | A' | 3193 | 3748 | 555 | 0.852 | |
| NH2Cl | chloramine | 1 | A' | 3298 | 3747 | 449 | 0.880 | |
| NH2Cl | chloramine | 5 | A" | 3380 | 3853 | 473 | 0.877 | |
| AsSe | Arsenic monoselenide | 1 | Σ | 280 | 460 | 180 | 0.609 | |
| NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 894 | -311 | 1.348 | |
| VO | Vanadium monoxide | 1 | Σ | 1002 | 596 | -406 | 1.682 | |
| C3 | carbon trimer | 3 | Πu | 63 | 137 | 73 | 0.464 | |
| SiP | Silicon monophosphide | 1 | Σ | 611 | 468 | -143 | 1.305 | |
| ClOOCl | Dichlorine dioxide | 2 | A | 560 | 819 | 259 | 0.684 | |
| N3 | azide radical | 3 | Πu | 457 | 667 | 210 | 0.685 | |
| S3 | Sulfur trimer | 2 | A1 | 281 | 670 | 389 | 0.419 | |
| BH3CO | Borane carbonyl | 4 | A1 | 691 | 547 | -144 | 1.262 | |
| Be(OH)2 | Beryllium hydroxide | 1 | A | 3806 | 4220 | 415 | 0.902 | |
| HCF | Fluoromethylene | 1 | A' | 2643 | 3047 | 404 | 0.867 | |
| TiO2 | Titanium dioxide | 1 | A1 | 959 | 345 | -614 | 2.781 | |
| HOBr | Hypobromous acid | 1 | A' | 3615 | 4103 | 488 | 0.881 | |
| NH2 | Amino radical | 3 | B2 | 3301 | 3717 | 416 | 0.888 | |
| BH3NH3 | borane ammonia | 7 | E | 3418 | 3826 | 408 | 0.893 | |
| NH | Imidogen | 1 | Σ | 3126 | 3536 | 410 | 0.884 | |
| HOClO | Chlorous acid | 1 | A | 3557 | 4032 | 476 | 0.882 | |
| H3O+ | hydronium cation | 2 | A1 | 954 | 692 | -263 | 1.380 | |
| HOF | Hypofluorous acid | 1 | A' | 3578 | 4080 | 503 | 0.877 | |
| HNO | Nitrosyl hydride | 1 | A' | 2684 | 3333 | 649 | 0.805 | |
| HNO | Nitrosyl hydride | 2 | A' | 1565 | 1979 | 414 | 0.791 | |
| AlO | Aluminum monoxide | 1 | Σ | 965 | 804 | -161 | 1.201 | |
| Br3- | tribromide anion | 2 | Σu | 214 | 108 | -106 | 1.988 | |
| BH2NH2 | Boranamine | 9 | B2 | 3534 | 3934 | 400 | 0.898 | |
| HDO | Water-d1 | 1 | A' | 3707 | 4200 | 493 | 0.883 | |
| HDO | Water-d1 | 2 | A' | 2727 | 4087 | 1360 | 0.667 | |
| HDO | Water-d1 | 3 | A' | 1402 | 1835 | 433 | 0.764 | |
| HBNH | Boranimine | 1 | Σ | 3711 | 4133 | 422 | 0.898 | |
| N2H2 | (E)-diazene | 1 | Ag | 3058 | 3580 | 522 | 0.854 | |
| N2H2 | (E)-diazene | 5 | Bu | 3120 | 3616 | 495 | 0.863 | |
| C5H6N+ | Pyridinium | 1 | A1 | 3382 | 3818 | 436 | 0.886 | |
| C5H6N+ | Pyridinium | 3 | A1 | 2929 | 3414 | 485 | 0.858 | |
| C5H6N+ | Pyridinium | 21 | B2 | 2965 | 3428 | 462 | 0.865 | |
| B4H10 | Tetraborane(10) | 11 | A1 | 785 | 529 | -256 | 1.484 | |
| B4H10 | Tetraborane(10) | 12 | A1 | 559 | 226 | -333 | 2.475 | |
| B4H10 | Tetraborane(10) | 19 | A2 | 662 | 420 | -242 | 1.575 | |
| Cl3- | trichloride anion | 2 | Σu | 327 | 48 | -279 | 6.839 | |
| BH3PH3 | borane phosphine | 5 | A1 | 572 | 426 | -146 | 1.342 | |
| AlCN | Aluminum monocyanide | 3 | Π | 132 | 210 | 78 | 0.627 | |
| B5H9 | pentaborane9 | 13 | B1 | 240 | 641 | 401 | 0.375 | |
| B5H9 | pentaborane9 | 16 | B2 | 1036 | 860 | -176 | 1.204 | |
| B5H9 | pentaborane9 | 18 | B2 | 600 | 485 | -115 | 1.237 | |
| HOCH | hydroxycarbene | 1 | A' | 3501 | 4062 | 562 | 0.862 | |
| OPCl | Phosphorus oxychloride | 2 | A' | 308 | 539 | 231 | 0.572 | |
| OPCl | Phosphorus oxychloride | 3 | A' | 492 | 348 | -144 | 1.414 | |
| H3AlO3 | Aluminum hydroxide | 6 | E' | 3752 | 4221 | 468 | 0.889 | |
| H2OH2O | water dimer | 1 | A' | 3735 | 4171 | 436 | 0.895 | |
| H2OH2O | water dimer | 2 | A' | 3660 | 4085 | 425 | 0.896 | |
| H2OH2O | water dimer | 3 | A' | 3601 | 4036 | 435 | 0.892 | |
| H2OH2O | water dimer | 9 | A" | 3745 | 4194 | 449 | 0.893 | |
| H2OH2O | water dimer | 12 | A" | 88 | 130 | 42 | 0.674 | |
| F3- | trifluoride anion | 2 | Σu | 550 | 142 | -408 | 3.862 | |
| H2POH | Phosphinous acid | 1 | A' | 3644 | 4137 | 494 | 0.881 | |
| H2POH | Phosphinous acid | 9 | A" | 375 | 292 | -83 | 1.284 | |
| H2NN | Isodiazene | 1 | A1 | 2862 | 3550 | 688 | 0.806 | |
| H2NN | Isodiazene | 5 | B2 | 2805 | 3632 | 828 | 0.772 | |
| Mg2 | Magnesium diatomic | 1 | Σg | 48 | 374 | 326 | 0.128 | |
| CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 435 | -105 | 1.240 | |
| HNB | hydrogen nitrogen boron | 1 | Σ | 3694 | 4118 | 425 | 0.897 | |
| NH2NN+ | hydrazoic acid, protonated | 1 | A' | 3170 | 3684 | 514 | 0.861 | |
| NH2NN+ | hydrazoic acid, protonated | 2 | A' | 2318 | 2744 | 426 | 0.845 | |
| NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 3824 | 544 | 0.858 | |
| H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3283 | 1075 | 0.673 | |
| H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2598 | 977 | 0.624 | |
| H2CNCN | cyanamide, methylene | 5 | A' | 1456 | 1889 | 433 | 0.771 | |
| HCNH+ | N-protonated HCN | 1 | Σ | 3483 | 3894 | 411 | 0.894 | |
| H2COO | Dioxymethyl radical | 3 | A' | 1435 | 1936 | 501 | 0.741 | |
| H2COO | Dioxymethyl radical | 6 | A' | 908 | 462 | -446 | 1.964 | |
| H2COO | Dioxymethyl radical | 8 | A" | 848 | 1303 | 455 | 0.651 | |
| NNS | Nitrogen sulfide | 1 | Σ | 2048 | 2610 | 562 | 0.785 | |
| NNS | Nitrogen sulfide | 2 | Σ | 752 | 579 | -173 | 1.298 | |
| SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 478 | -314 | 1.657 | |
| ONNO | NO dimer | 1 | A1 | 1868 | 529 | -1339 | 3.529 | |
| ONNO | NO dimer | 2 | A1 | 239 | 438 | 198 | 0.547 | |
| ONNO | NO dimer | 5 | B2 | 1789 | 984 | -805 | 1.818 | |
| HOSH | hydrogen thioperoxide | 1 | A | 3626 | 4099 | 473 | 0.885 | |
| ClONO | chlorine nitrite | 4 | A' | 406 | 748 | 342 | 0.543 | |
| BrOO | Bromine dioxide | 1 | A' | 1487 | 2012 | 525 | 0.739 | |
| NNOH+ | Nitrous Oxide, O-protonated | 1 | A' | 3331 | 3749 | 418 | 0.888 | |
| BrONO | Bromine nitrite | 3 | A' | 587 | 905 | 318 | 0.648 | |
| HSO3 | Hydroxysulfonyl radical | 1 | A | 3540 | 3992 | 453 | 0.887 | |
| HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 912 | -185 | 1.203 | |
| ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 576 | 181 | 0.686 | |
| ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 778 | 398 | 0.488 | |
| SiH5+ | Silane, protonated | 1 | A' | 3694 | 4378 | 684 | 0.844 | |
| NSO | sulfinyl amidogen | 2 | A' | 1010 | 744 | -266 | 1.358 |