Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
G3MP2
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 | |
C2H2+ | acetylene cation | 4 | Πg | 572 | 865 | 293 | 0.661 | |
CH3CHO | Acetaldehyde | 3 | A' | 2716 | 3151 | 435 | 0.862 | |
C4H5N | Pyrrole | 1 | A1 | 3531 | 968 | -2563 | 3.648 | |
C4H5N | Pyrrole | 2 | A1 | 3149 | 1111 | -2038 | 2.834 | |
C4H5N | Pyrrole | 3 | A1 | 3128 | 1162 | -1966 | 2.692 | |
C4H5N | Pyrrole | 6 | A1 | 1148 | 1648 | 500 | 0.697 | |
C4H5N | Pyrrole | 7 | A1 | 1075 | 3426 | 2352 | 0.314 | |
C4H5N | Pyrrole | 8 | A1 | 1017 | 3451 | 2434 | 0.295 | |
C4H5N | Pyrrole | 9 | A1 | 882 | 3925 | 3043 | 0.225 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 680 | -184 | 1.271 | |
C4H5N | Pyrrole | 12 | A2 | 614 | 1001 | 387 | 0.613 | |
C4H5N | Pyrrole | 13 | B1 | 827 | 486 | -341 | 1.701 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 968 | 493 | 0.490 | |
C4H5N | Pyrrole | 17 | B2 | 3143 | 946 | -2198 | 3.324 | |
C4H5N | Pyrrole | 18 | B2 | 3119 | 1167 | -1952 | 2.673 | |
C4H5N | Pyrrole | 19 | B2 | 1519 | 1253 | -265 | 1.212 | |
C4H5N | Pyrrole | 22 | B2 | 1134 | 1744 | 610 | 0.650 | |
C4H5N | Pyrrole | 23 | B2 | 1049 | 3413 | 2364 | 0.307 | |
C4H5N | Pyrrole | 24 | B2 | 866 | 3445 | 2580 | 0.251 | |
N2H4 | Hydrazine | 1 | A | 3398 | 3819 | 421 | 0.890 | |
N2H4 | Hydrazine | 8 | B | 3350 | 3826 | 476 | 0.876 | |
C2N2 | Cyanogen | 1 | Σg | 2330 | 2738 | 408 | 0.851 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 620 | 395 | 0.362 |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4251 | 563 | 0.867 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 4646 | 485 | 0.896 | |
CH2NH | Methanimine | 1 | A' | 3263 | 3714 | 452 | 0.878 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 556 | 185 | 0.668 |
CH2 | Methylene | 1 | A1 | 2806 | 3326 | 520 | 0.844 | |
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 | |
C2H3 | vinyl | 2 | A' | 2953 | 3375 | 422 | 0.875 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 4014 | 578 | 0.856 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 3996 | 427 | 0.893 | |
HNO3 | Nitric acid | 1 | A' | 3550 | 4025 | 475 | 0.882 | |
H2O2 | Hydrogen peroxide | 1 | A | 3599 | 4092 | 493 | 0.880 | |
H2O2 | Hydrogen peroxide | 5 | B | 3608 | 4094 | 486 | 0.881 | |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 2758 | 428 | 0.845 | |
H2O | Water | 1 | A1 | 3657 | 4071 | 414 | 0.898 | |
H2O | Water | 3 | B2 | 3756 | 4189 | 433 | 0.897 | |
H2O+ | water cation | 3 | B2 | 3259 | 3659 | 400 | 0.891 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1998 | 442 | 0.779 | |
NH2OH | hydroxylamine | 1 | A' | 3650 | 4120 | 470 | 0.886 | |
NH2OH | hydroxylamine | 2 | A' | 3294 | 3716 | 422 | 0.886 | |
NH2OH | hydroxylamine | 7 | A" | 3359 | 3808 | 450 | 0.882 | |
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 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 461 | 196 | 0.575 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 65 | -17 | 1.259 |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 894 | -310 | 1.347 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 475 | 152 | 0.680 | |
N3 | azide radical | 3 | Πu | 457 | 679 | 222 | 0.673 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 670 | 389 | 0.419 | |
HCF | Fluoromethylene | 1 | A' | 2643 | 3061 | 418 | 0.864 | |
NH2 | Amino radical | 3 | B2 | 3301 | 3709 | 408 | 0.890 | |
NH | Imidogen | 1 | Σ | 3126 | 3528 | 402 | 0.886 | |
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 | |
N2H2 | (E)-diazene | 1 | Ag | 3058 | 3572 | 514 | 0.856 | |
N2H2 | (E)-diazene | 5 | Bu | 3120 | 3607 | 487 | 0.865 | |
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 | |
H2OH2O | water dimer | 1 | A' | 3735 | 4162 | 427 | 0.897 | |
H2OH2O | water dimer | 2 | A' | 3660 | 4066 | 406 | 0.900 | |
H2OH2O | water dimer | 3 | A' | 3601 | 4029 | 428 | 0.894 | |
H2OH2O | water dimer | 9 | A" | 3745 | 4179 | 434 | 0.896 |