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
ROMP2/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO+ | formaldehyde cation | 1 | A1 | 2580 | 3248 | 668 | 0.794 | |
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3414 | 696 | 0.796 | |
CH3Br | methyl bromide | 1 | A1 | 2935 | 3363 | 428 | 0.873 | |
CH3Br | methyl bromide | 4 | E | 3056 | 3547 | 491 | 0.861 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 282 | 198 | 0.298 |
CH2CHF | Ethene, fluoro- | 1 | A' | 3115 | 3639 | 524 | 0.856 | |
CH2CHF | Ethene, fluoro- | 2 | A' | 3080 | 3485 | 405 | 0.884 | |
CH2CHF | Ethene, fluoro- | 3 | A' | 3052 | 3461 | 409 | 0.882 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.456 | |
C6H5CHO | benzaldehyde | 1 | A' | 3099 | 3528 | 429 | 0.878 | |
C6H5CHO | benzaldehyde | 2 | A' | 3081 | 3519 | 438 | 0.876 | |
C6H5CHO | benzaldehyde | 3 | A' | 3081 | 3512 | 431 | 0.877 | |
C6H5CHO | benzaldehyde | 4 | A' | 3043 | 3504 | 461 | 0.869 | |
C6H5CHO | benzaldehyde | 5 | A' | 3034 | 3501 | 467 | 0.867 | |
C6H5CHO | benzaldehyde | 6 | A' | 2806 | 3285 | 479 | 0.854 | |
C2H2O2 | Ethanedial | 1 | Ag | 2843 | 3299 | 456 | 0.862 | |
C2H2O2 | Ethanedial | 9 | Bu | 2835 | 3301 | 466 | 0.859 | |
C3H4N2 | 1H-Imidazole | 2 | A' | 3143 | 3586 | 443 | 0.877 | |
C3H4N2 | 1H-Imidazole | 3 | A' | 3123 | 3558 | 435 | 0.878 | |
C3H4N2 | 1H-Imidazole | 4 | A' | 3110 | 3557 | 447 | 0.874 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 437 | -102 | 1.234 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 73 | -44 | 1.598 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -492 | -942 | -0.915 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 886 | 677 | 0.236 | |
CH3CHCH3 | Isopropyl radical | 1 | A' | 3052 | 3550 | 498 | 0.860 | |
CH3CHCH3 | Isopropyl radical | 2 | A' | 3052 | 3514 | 462 | 0.868 | |
CH3CHCH3 | Isopropyl radical | 3 | A' | 2920 | 3511 | 591 | 0.832 | |
CH3CHCH3 | Isopropyl radical | 4 | A' | 2850 | 3353 | 503 | 0.850 | |
CH3CHCH3 | Isopropyl radical | 14 | A" | 2920 | 3548 | 628 | 0.823 | |
CH3CHCH3 | Isopropyl radical | 15 | A" | 2920 | 3514 | 594 | 0.831 | |
CH3CHCH3 | Isopropyl radical | 16 | A" | 2830 | 3354 | 524 | 0.844 | |
C2H5 | Ethyl radical | 1 | A' | 3033 | 3517 | 484 | 0.862 | |
C2H5 | Ethyl radical | 2 | A' | 2842 | 3461 | 619 | 0.821 | |
C2H5 | Ethyl radical | 10 | A" | 3112 | 3629 | 517 | 0.857 | |
C2H5 | Ethyl radical | 11 | A" | 2987 | 3551 | 564 | 0.841 | |
CN | Cyano radical | 1 | Σ | 2042 | 1602 | -441 | 1.275 | |
C2H | Ethynyl radical | 1 | Σ | 3299 | 3724 | 426 | 0.886 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 608 | 236 | 0.611 |
H2CC- | vinylidene anion | 1 | A1 | 2663 | 3153 | 490 | 0.845 | |
H2CC- | vinylidene anion | 5 | B2 | 2606 | 3207 | 601 | 0.813 | |
CH3 | Methyl radical | 1 | A1' | 3004 | 3424 | 420 | 0.877 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -526 | -1132 | -1.153 |
CH3 | Methyl radical | 3 | E' | 3161 | 3705 | 544 | 0.853 | |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 634 | -175 | 1.277 | |
CH2 | Methylene | 1 | A1 | 2806 | 3444 | 638 | 0.815 | |
CH2 | Methylene | 2 | A1 | 963 | 1434 | 471 | 0.672 | |
CH2 | Methylene | 3 | B2 | 3190 | 3691 | 501 | 0.864 | |
CNN | Diazocarbene | 3 | Π | 396 | 297 | -99 | 1.332 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3777 | 461 | 0.878 | |
HOCO | Hydrocarboxyl radical | 2 | A' | 1853 | 2376 | 524 | 0.780 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 913 | 431 | 0.528 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 518 | 284 | 0.452 |
HCO | Formyl radical | 1 | A' | 2434 | 3126 | 692 | 0.779 | |
C2H3 | vinyl | 1 | A' | 3141 | 3568 | 427 | 0.880 | |
C2H3 | vinyl | 2 | A' | 2953 | 3529 | 576 | 0.837 | |
C2H3 | vinyl | 3 | A' | 2912 | 3421 | 509 | 0.851 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3256 | 1039 | 0.681 | |
OH+ | hydoxyl cation | 1 | Σ | 2956 | 3389 | 432 | 0.872 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.643 | |
CH2CHO | Vinyloxy radical | 3 | A' | 2828 | 3319 | 491 | 0.852 | |
CH2CH2OH | 2-hydroxy ethyl radical | 3 | A' | 2843 | 3327 | 484 | 0.854 | |
CH2CH2OH | 2-hydroxy ethyl radical | 12 | A" | 2991 | 3637 | 646 | 0.822 | |
CH2CH2OH | 2-hydroxy ethyl radical | 13 | A" | 2922 | 3434 | 511 | 0.851 | |
CH2Cl | chloromethyl radical | 1 | A1 | 3055 | 3480 | 425 | 0.878 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -647 | -1049 | -0.621 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 2045 | 683 | 0.666 | |
HF+ | hydrogen fluoride cation | 1 | Σ | 2913 | 3516 | 604 | 0.828 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 672 | -231 | 1.343 | |
NH3+ | ammonia cation | 3 | E' | 3389 | 3791 | 403 | 0.894 | |
KH | Potassium hydride | 1 | Σ | 955 | 1542 | 587 | 0.619 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1203 | -531 | 1.441 | |
H2O+ | water cation | 3 | B2 | 3259 | 3759 | 500 | 0.867 | |
HN3 | hydrogen azide | 2 | A' | 2140 | 2851 | 711 | 0.751 | |
HN3 | hydrogen azide | 6 | A" | 607 | 446 | -161 | 1.362 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 690 | -160 | 1.232 | |
H2S+ | Hydrogen sulfide cation | 1 | A1 | 2496 | 2957 | 461 | 0.844 | |
H2Se | Hydrogen selenide | 1 | A1 | 2345 | 2768 | 423 | 0.847 | |
H2Se | Hydrogen selenide | 3 | B2 | 2358 | 2782 | 424 | 0.848 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 610 | -422 | 1.690 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1170 | 523 | 0.553 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 457 | -450 | 1.984 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1238 | 746 | 0.398 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 960 | 344 | 0.642 | |
H2CN | Dihydrogen cyanide radical | 1 | A1 | 2820 | 3383 | 563 | 0.833 | |
H2CN | Dihydrogen cyanide radical | 5 | B2 | 3103 | 3532 | 429 | 0.879 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 549 | -241 | 1.439 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 134 | -284 | 3.119 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 589 | -234 | 1.397 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 1535 | 589 | 0.616 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | -18159 | -18606 | -0.025 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | -15106 | -16216 | -0.073 | |
NO- | nitric oxide anion | 1 | Σ | 1347 | 1785 | 438 | 0.755 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2231 | 613 | 0.725 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 2769 | 407 | 0.853 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 414 | -225 | 1.542 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1544 | 440 | 0.715 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 388 | -245 | 1.630 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 553 | -265 | 1.479 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 379 | -146 | 1.385 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 118 | -269 | 3.278 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 447 | 167 | 0.626 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 736 | 346 | 0.531 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 800 | 467 | 0.416 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1437 | 404 | 0.719 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1084 | 575 | 0.469 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 2582 | 1034 | 0.600 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 883 | 289 | 0.673 | |
BeH | beryllium monohydride | 1 | Σ | 1987 | 2463 | 476 | 0.807 | |
SiH3 | Silyl radical | 1 | A1 | 2136 | 2706 | 570 | 0.789 | |
SiH3 | Silyl radical | 2 | torsion | A1 | 728 | 1055 | 327 | 0.690 |
SiH3 | Silyl radical | 3 | E | 2185 | 2779 | 594 | 0.786 | |
SiH | Silylidyne | 1 | Σ | 1971 | 2540 | 569 | 0.776 | |
TiH | Titanium monohydride | 1 | Σ | 1385 | 2164 | 779 | 0.640 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 860 | -194 | 1.226 | |
HS | Mercapto radical | 1 | Σ | 2599 | 3077 | 478 | 0.845 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1151 | 535 | 0.535 | |
CrH | Chromium hydride | 1 | Σ | 1534 | 2006 | 472 | 0.765 | |
PH | phosphorus monohydride | 1 | Σ | 2276 | 2820 | 544 | 0.807 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3183 | 499 | 0.843 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 2261 | 829 | 0.633 | |
NH4 | Ammonium radical | 2 | E | 1581 | 930 | -651 | 1.699 | |
H3S+ | Sulfonium cation | 1 | A1 | 2521 | 2988 | 467 | 0.844 | |
H3S+ | Sulfonium cation | 3 | E | 2526 | 3024 | 499 | 0.835 | |
BeOH | beryllium monohydroxide | 2 | A' | 1246 | 1714 | 469 | 0.726 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 633 | 254 | 0.599 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 4446 | 3646 | 0.180 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | -4385 | -4698 | -0.071 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 3223 | 2374 | 0.263 | |
NCO | isocyanato radical | 2 | Σ | 1267 | 919 | -348 | 1.379 | |
NCO | isocyanato radical | 3 | Π | 535 | 417 | -118 | 1.283 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 1787 | 1105 | 0.382 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 401 | -139 | 1.348 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 665 | 233 | 0.650 | |
CH2SiH2 | silaethylene | 2 | A1 | 2219 | 2756 | 537 | 0.805 | |
CH2SiH2 | silaethylene | 10 | B2 | 2239 | 2813 | 574 | 0.796 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 904 | -259 | 1.287 | |
HBBH | Diborane(2) | 3 | Σu | 2680 | 3184 | 504 | 0.842 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 534 | -259 | 1.485 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1420 | -295 | 1.207 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 676 | 270 | 0.601 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1229 | -258 | 1.210 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1044 | -252 | 1.241 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 673 | -425 | 1.631 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 626 | -133 | 1.213 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 435 | -103 | 1.236 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 1941 | 739 | 0.619 |