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
G3
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3192 | 612 | 0.808 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3342 | 624 | 0.813 | |
HCOOH | Formic acid | 1 | A' | 3570 | 4042 | 472 | 0.883 | |
CH3OH | Methyl alcohol | 1 | A' | 3681 | 4117 | 436 | 0.894 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 348 | 148 | 0.574 |
C2Cl6 | hexachloroethane | 3 | A1g | 170 | 243 | 73 | 0.698 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 93 | 32 | 0.658 | |
C2H2+ | acetylene cation | 4 | Πg | 572 | 865 | 293 | 0.661 | |
CH3CHO | Acetaldehyde | 3 | A' | 2716 | 3154 | 438 | 0.861 | |
CHONH2 | formamide | 1 | A' | 3564 | 3973 | 409 | 0.897 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 109 | -179 | 2.643 |
CH2NOH | formaldoxime | 1 | A' | 3650 | 4128 | 477 | 0.884 | |
C2H5CN | ethyl cyanide | 15 | A" | 2849 | 3277 | 428 | 0.869 | |
C3H6O | 2-Propen-1-ol | 1 | A | 3675 | 4112 | 437 | 0.894 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 122 | -66 | 1.546 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 47 | 20 | 0.573 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 160 | 101 | 0.369 | |
CHSNH2 | thioformamide | 1 | A' | 3481 | 3948 | 467 | 0.882 | |
CHSNH2 | thioformamide | 2 | A' | 3320 | 3817 | 497 | 0.870 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 41 | -19 | 1.478 | |
C2H2O4 | Oxalic Acid | 13 | Bu | 3472 | 4004 | 532 | 0.867 | |
C3H4N2 | 1H-Imidazole | 1 | A' | 3517 | 3921 | 404 | 0.897 | |
CH2N4 | 1H-Tetrazole | 1 | A' | 3447 | 3925 | 478 | 0.878 | |
C2H2N4 | sym-tetrazine | 1 | Ag | 3010 | 3447 | 437 | 0.873 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 409 | 155 | 0.621 | |
N2H4 | Hydrazine | 1 | A | 3398 | 3820 | 422 | 0.890 | |
N2H4 | Hydrazine | 8 | B | 3350 | 3827 | 477 | 0.875 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1109 | -282 | 1.254 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1393 | 503 | 0.639 | |
C2N2 | Cyanogen | 1 | Σg | 2330 | 2738 | 408 | 0.851 | |
C6H4 | Benzyne | 24 | B2 | 472 | 316 | -156 | 1.494 | |
Cl2CS | Thiophosgene | 3 | A1 | 220 | 324 | 104 | 0.679 | |
C2H3NO3 | Oxamic acid | 1 | A' | 3340 | 4050 | 710 | 0.825 | |
C2H3NO3 | Oxamic acid | 2 | A' | 3229 | 3976 | 747 | 0.812 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3843 | 1243 | 0.677 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 53 | -109 | 3.063 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 620 | 395 | 0.362 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 782 | -2297 | 3.938 | |
C6H6 | Benzvalene | 19 | B1 | 761 | 1126 | 365 | 0.676 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4252 | 564 | 0.867 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 4646 | 485 | 0.896 | |
CF3OH | trifluoromethanol | 1 | A' | 3675 | 4091 | 416 | 0.898 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 238 | 94 | 0.605 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 136 | -35 | 1.261 | |
CH2NH | Methanimine | 1 | A' | 3263 | 3714 | 452 | 0.878 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 558 | 186 | 0.666 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 308 | -299 | 1.970 |
CH2 | Methylene | 1 | A1 | 2806 | 3325 | 519 | 0.844 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3967 | 651 | 0.836 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3636 | 4097 | 461 | 0.887 | |
CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 4123 | 473 | 0.885 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 856 | 374 | 0.563 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.568 |
HCO | Formyl radical | 1 | A' | 2434 | 2923 | 489 | 0.833 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 194 | -141 | 1.728 | |
C2H3 | vinyl | 2 | A' | 2953 | 3373 | 420 | 0.876 | |
HNCS | Isothiocyanic acid | 1 | A' | 3539 | 3993 | 455 | 0.886 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 338 | -131 | 1.387 | |
CH3SO2NH2 | methanesulfonamide | 1 | A' | 3245 | 3761 | 516 | 0.863 | |
CH3SO2NH2 | methanesulfonamide | 15 | A" | 3320 | 3874 | 554 | 0.857 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 4014 | 578 | 0.856 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 3997 | 427 | 0.893 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 325 | 135 | 0.585 | |
CH2CHO | Vinyloxy radical | 3 | A' | 2828 | 3249 | 421 | 0.870 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1019 | 316 | 0.690 | |
CH2CH2OH | 2-hydroxy ethyl radical | 1 | A' | 3626 | 4101 | 476 | 0.884 | |
CH2CH2OH | 2-hydroxy ethyl radical | 12 | A" | 2991 | 3422 | 431 | 0.874 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -370 | -772 | -1.087 | |
HCP+ | Phosphaethyne cation | 1 | Σ | 2986 | 3462 | 476 | 0.862 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 593 | -125 | 1.211 | |
HNC+ | hydrogen isocyanide cation | 1 | Σ | 3365 | 3786 | 421 | 0.889 | |
HClO4 | perchloric acid | 1 | A' | 3557 | 3972 | 415 | 0.896 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2269 | 478 | 0.789 | |
HNO3 | Nitric acid | 1 | A' | 3550 | 4025 | 475 | 0.882 | |
H2O2 | Hydrogen peroxide | 1 | A | 3599 | 4090 | 491 | 0.880 | |
H2O2 | Hydrogen peroxide | 5 | B | 3608 | 4092 | 484 | 0.882 | |
H2O | Water | 1 | A1 | 3657 | 4071 | 414 | 0.898 | |
H2O | Water | 3 | B2 | 3756 | 4189 | 433 | 0.897 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1998 | 442 | 0.779 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2500 | 627 | 0.749 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1144 | 514 | 0.551 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 556 | 196 | 0.648 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1135 | 521 | 0.541 | |
FOOF | Perfluoroperoxide | 6 | B | 466 | 709 | 243 | 0.657 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 756 | -276 | 1.365 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1238 | 591 | 0.523 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 581 | -326 | 1.562 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1224 | 732 | 0.402 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 38 | -34 | 1.894 | |
HOCl | hypochlorous acid | 1 | A' | 3609 | 4078 | 469 | 0.885 | |
NH2OH | hydroxylamine | 1 | A' | 3650 | 4119 | 470 | 0.886 | |
NH2OH | hydroxylamine | 2 | A' | 3294 | 3716 | 422 | 0.887 | |
NH2OH | hydroxylamine | 7 | A" | 3359 | 3808 | 449 | 0.882 | |
H2CN | Dihydrogen cyanide radical | 1 | A1 | 2820 | 3236 | 416 | 0.871 | |
N2O | Nitrous oxide | 1 | Σ | 2224 | 2633 | 409 | 0.845 | |
O3 | Ozone | 1 | A1 | 1110 | 1538 | 428 | 0.722 | |
O3 | Ozone | 3 | B2 | 1042 | 1454 | 412 | 0.717 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 2854 | 510 | 0.821 | |
NHF2 | difluoramine | 1 | A' | 3193 | 3747 | 554 | 0.852 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 461 | 196 | 0.575 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 66 | -16 | 1.234 |
NH2Cl | chloramine | 1 | A' | 3298 | 3733 | 435 | 0.883 | |
NH2Cl | chloramine | 5 | A" | 3380 | 3840 | 460 | 0.880 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 160 | 51 | 0.683 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 451 | 171 | 0.621 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 894 | -310 | 1.347 | |
C3 | carbon trimer | 3 | Πu | 63 | 153 | 89 | 0.415 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 468 | -143 | 1.305 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1079 | 329 | 0.695 | |
ClOOCl | Dichlorine dioxide | 2 | A | 560 | 831 | 271 | 0.674 | |
N3 | azide radical | 3 | Πu | 457 | 679 | 222 | 0.673 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 670 | 389 | 0.419 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 540 | -151 | 1.279 | |
Be(OH)2 | Beryllium hydroxide | 1 | A | 3806 | 4216 | 410 | 0.903 | |
HCF | Fluoromethylene | 1 | A' | 2643 | 3061 | 418 | 0.864 | |
HOBr | Hypobromous acid | 1 | A' | 3615 | 4086 | 471 | 0.885 | |
NH2 | Amino radical | 3 | B2 | 3301 | 3709 | 408 | 0.890 | |
NH | Imidogen | 1 | Σ | 3126 | 3528 | 402 | 0.886 | |
HOClO | Chlorous acid | 1 | A | 3557 | 4022 | 466 | 0.884 | |
HOF | Hypofluorous acid | 1 | A' | 3578 | 4068 | 490 | 0.880 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3349 | 665 | 0.801 | |
HNO | Nitrosyl hydride | 2 | A' | 1565 | 1970 | 405 | 0.795 | |
Br3- | tribromide anion | 2 | Σu | 214 | 104 | -110 | 2.062 | |
HDO | Water-d1 | 1 | A' | 3707 | 4188 | 481 | 0.885 | |
HDO | Water-d1 | 2 | A' | 2727 | 4069 | 1342 | 0.670 | |
HDO | Water-d1 | 3 | A' | 1402 | 1826 | 424 | 0.768 | |
HBNH | Boranimine | 1 | Σ | 3711 | 4133 | 422 | 0.898 | |
N2H2 | (E)-diazene | 1 | Ag | 3058 | 3572 | 514 | 0.856 | |
N2H2 | (E)-diazene | 5 | Bu | 3120 | 3607 | 486 | 0.865 | |
C5H6N+ | Pyridinium | 1 | A1 | 3382 | 3806 | 424 | 0.888 | |
C5H6N+ | Pyridinium | 3 | A1 | 2929 | 3429 | 499 | 0.854 | |
C5H6N+ | Pyridinium | 21 | B2 | 2965 | 3443 | 477 | 0.861 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1191 | -252 | 1.212 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 714 | 301 | 0.579 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 453 | 252 | 0.444 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 537 | -248 | 1.463 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 232 | -327 | 2.405 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 433 | -229 | 1.530 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 48 | -279 | 6.839 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 423 | -149 | 1.351 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 213 | 81 | 0.620 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 653 | 413 | 0.368 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 491 | -109 | 1.223 | |
HOCH | hydroxycarbene | 1 | A' | 3501 | 4048 | 548 | 0.865 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 538 | 230 | 0.572 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 347 | -145 | 1.418 | |
H3AlO3 | Aluminum hydroxide | 6 | E' | 3752 | 4176 | 424 | 0.898 | |
H2OH2O | water dimer | 1 | A' | 3735 | 4163 | 428 | 0.897 | |
H2OH2O | water dimer | 2 | A' | 3660 | 4067 | 407 | 0.900 | |
H2OH2O | water dimer | 3 | A' | 3601 | 4029 | 428 | 0.894 | |
H2OH2O | water dimer | 9 | A" | 3745 | 4180 | 435 | 0.896 | |
F3- | trifluoride anion | 2 | Σu | 550 | -297 | -847 | -1.852 | |
H2POH | Phosphinous acid | 1 | A' | 3644 | 4128 | 484 | 0.883 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 297 | -78 | 1.263 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3538 | 676 | 0.809 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3624 | 819 | 0.774 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 4 | -44 | 12.719 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 434 | -106 | 1.244 | |
HNB | hydrogen nitrogen boron | 1 | Σ | 3694 | 4115 | 421 | 0.898 | |
NH2NN+ | hydrazoic acid, protonated | 1 | A' | 3170 | 3671 | 501 | 0.864 | |
NH2NN+ | hydrazoic acid, protonated | 2 | A' | 2318 | 2743 | 425 | 0.845 | |
NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 3809 | 529 | 0.861 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3303 | 1095 | 0.668 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2594 | 973 | 0.625 | |
H2CNCN | cyanamide, methylene | 5 | A' | 1456 | 1897 | 441 | 0.768 | |
HCNH+ | N-protonated HCN | 1 | Σ | 3483 | 3892 | 409 | 0.895 | |
H2COO | Dioxymethyl radical | 3 | A' | 1435 | 1936 | 501 | 0.741 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 524 | -384 | 1.731 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 1307 | 459 | 0.649 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 2601 | 553 | 0.787 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 586 | -166 | 1.284 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 467 | -326 | 1.698 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 147 | 47 | 0.680 | |
HOSH | hydrogen thioperoxide | 1 | A | 3626 | 4092 | 466 | 0.886 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 760 | 354 | 0.534 | |
NNOH+ | Nitrous Oxide, O-protonated | 1 | A' | 3331 | 3753 | 422 | 0.888 | |
BrONO | Bromine nitrite | 3 | A' | 587 | 907 | 320 | 0.647 | |
HSO3 | Hydroxysulfonyl radical | 1 | A | 3540 | 3989 | 450 | 0.887 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 579 | 184 | 0.682 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 790 | 410 | 0.481 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4378 | 684 | 0.844 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 744 | -266 | 1.357 | |
CNF | iso cyanogen fluoride | 1 | Σ | 2123 | 2524 | 401 | 0.841 |