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
B97D3/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CH2OH | Ethanol | 2 | A' | 2984 | 3412 | 428 | 0.875 | |
CH3CH2OH | Ethanol | 14 | A" | 2991 | 3416 | 424 | 0.876 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 406 | 206 | 0.492 |
CH3SOCH3 | Dimethyl sulfoxide | 1 | A' | 3010 | 3433 | 423 | 0.877 | |
CH3SOCH3 | Dimethyl sulfoxide | 2 | A' | 3010 | 3432 | 422 | 0.877 | |
CH3SOCH3 | Dimethyl sulfoxide | 14 | A" | 3010 | 3431 | 421 | 0.877 | |
CH3SOCH3 | Dimethyl sulfoxide | 15 | A" | 3010 | 3431 | 421 | 0.877 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 520 | -175 | 1.337 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 267 | -66 | 1.248 | |
C2H6O2S | Dimethyl sulfone | 1 | A1 | 3018 | 3451 | 433 | 0.875 | |
C2H6O2S | Dimethyl sulfone | 5 | A1 | 1121 | 929 | -192 | 1.207 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 838 | -175 | 1.209 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 516 | -187 | 1.362 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 282 | -214 | 1.759 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 206 | -88 | 1.428 | |
C2H6O2S | Dimethyl sulfone | 10 | A2 | 3024 | 3447 | 423 | 0.877 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 192 | -134 | 1.696 | |
C2H6O2S | Dimethyl sulfone | 15 | B1 | 3025 | 3448 | 423 | 0.877 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1055 | -214 | 1.203 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 263 | -133 | 1.507 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 89 | -173 | 2.929 | |
C2H6O2S | Dimethyl sulfone | 21 | B2 | 3017 | 3449 | 432 | 0.875 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 496 | -275 | 1.554 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 258 | -207 | 1.800 | |
CH4 | Methane | 3 | T2 | 3019 | 3451 | 432 | 0.875 | |
C2H6 | Ethane | 7 | Eg | 2969 | 3398 | 429 | 0.874 | |
C2H6 | Ethane | 10 | Eu | 2985 | 3416 | 431 | 0.874 | |
CH3NH2 | methyl amine | 11 | A" | 2985 | 3393 | 408 | 0.880 | |
CH3SH | Methanethiol | 1 | A' | 3000 | 3400 | 400 | 0.882 | |
C2H5Br | Ethyl bromide | 1 | A' | 2988 | 3402 | 414 | 0.878 | |
C2H5Br | Ethyl bromide | 12 | A" | 3018 | 3419 | 401 | 0.883 | |
C3H8 | Propane | 1 | A1 | 2977 | 3408 | 431 | 0.874 | |
C3H8 | Propane | 10 | A2 | 2967 | 3405 | 438 | 0.871 | |
C3H8 | Propane | 15 | B1 | 2973 | 3410 | 437 | 0.872 | |
C3H8 | Propane | 21 | B2 | 2968 | 3405 | 437 | 0.872 | |
C2H5I | Ethyl iodide | 1 | A' | 2987 | 3398 | 411 | 0.879 | |
C2H5I | Ethyl iodide | 13 | A" | 2989 | 3391 | 403 | 0.881 | |
CH3CHO | Acetaldehyde | 1 | A' | 3014 | 3419 | 405 | 0.882 | |
CH3CHO | Acetaldehyde | 11 | A" | 2964 | 3378 | 414 | 0.877 | |
CH3CH2SH | ethanethiol | 1 | A' | 2966 | 3406 | 440 | 0.871 | |
CH3CH2SH | ethanethiol | 14 | A" | 2966 | 3410 | 444 | 0.870 | |
CH3CH2SH | ethanethiol | 15 | A" | 2930 | 3330 | 400 | 0.880 | |
CH3CH2SH | ethanethiol | 1 | A | 2980 | 3410 | 430 | 0.874 | |
CH3CH2SH | ethanethiol | 2 | A | 2967 | 3398 | 431 | 0.873 | |
CH3CH2SH | ethanethiol | 3 | A | 2930 | 3358 | 428 | 0.873 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 522 | -182 | 1.349 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 130 | -155 | 2.196 | |
CH3SCH3 | Dimethyl sulfide | 1 | A1 | 2997 | 3397 | 400 | 0.882 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 103 | -69 | 1.677 | |
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3005 | 3427 | 422 | 0.877 | |
CH3CHClCH3 | Propane, 2-chloro- | 2 | A' | 2955 | 3408 | 453 | 0.867 | |
CH3CHClCH3 | Propane, 2-chloro- | 16 | A" | 2997 | 3426 | 429 | 0.875 | |
CH3CHClCH3 | Propane, 2-chloro- | 17 | A" | 2985 | 3406 | 421 | 0.876 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 220 | -56 | 1.255 | |
CH3CHF2 | Ethane, 1,1-difluoro- | 1 | A' | 3015 | 3419 | 404 | 0.882 | |
CH3NO2 | Methane, nitro- | 8 | A' | 657 | 517 | -140 | 1.270 | |
CH3NO2 | Methane, nitro- | 9 | A' | 603 | 472 | -131 | 1.277 | |
CH3NO2 | Methane, nitro- | 14 | A" | 475 | 389 | -86 | 1.222 | |
CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 212 | -50 | 1.235 | |
CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 268 | -54 | 1.204 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 384 | -92 | 1.239 | |
CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 277 | -73 | 1.265 | |
C2ClF3 | Ethene, chlorotrifluoro- | 10 | A" | 539 | 400 | -139 | 1.348 | |
C2ClF3 | Ethene, chlorotrifluoro- | 11 | A" | 368 | 275 | -93 | 1.336 | |
C2ClF3 | Ethene, chlorotrifluoro- | 12 | A" | 174 | 143 | -31 | 1.217 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 99 | -23 | 1.231 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 95 | -23 | 1.240 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 433 | -1009 | 3.331 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 898 | -253 | 1.282 | |
CH3CH2CH2CH3 | Butane | 24 | Bg | 1180 | 1657 | 477 | 0.712 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3266 | 1805 | 0.447 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3406 | 2397 | 0.296 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 98 | -25 | 1.260 | |
C2H5CN | ethyl cyanide | 1 | A' | 3001 | 3420 | 419 | 0.877 | |
C2H5CN | ethyl cyanide | 14 | A" | 3001 | 3425 | 424 | 0.876 | |
C2H5CN | ethyl cyanide | 15 | A" | 2849 | 3343 | 494 | 0.852 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 367 | -108 | 1.294 | |
CH2CHCH3 | Propene | 15 | A" | 2954 | 3366 | 412 | 0.878 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -365 | -758 | -1.077 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 210 | -79 | 1.378 | |
C3F6 | hexafluoropropene | 16 | A" | 648 | 530 | -118 | 1.222 | |
C3F6 | hexafluoropropene | 17 | A" | 559 | 443 | -116 | 1.261 | |
C3F6 | hexafluoropropene | 19 | A" | 255 | 205 | -50 | 1.245 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 3.046 | |
CH3CH2CHO | Propanal | 1 | A' | 2981 | 3413 | 432 | 0.874 | |
CH3CH2CHO | Propanal | 16 | A" | 2992 | 3414 | 422 | 0.876 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 84 | -51 | 1.614 |
CO2 | Carbon dioxide | 3 | Πu | 667 | 474 | -193 | 1.408 | |
C4H8O2 | Ethyl acetate | 2 | A' | 2970 | 3412 | 442 | 0.870 | |
C4H8O2 | Ethyl acetate | 23 | A" | 2988 | 3418 | 430 | 0.874 | |
C4H8O2 | Ethyl acetate | 24 | A" | 2988 | 3397 | 409 | 0.880 | |
KCN | Potassium cyanide | 3 | A' | 139 | 244 | 105 | 0.569 | |
C5H8 | Bicyclo[1.1.1]pentane | 10 | E' | 2976 | 3410 | 433 | 0.873 | |
CF2O | Carbonic difluoride | 3 | A1 | 584 | 483 | -101 | 1.208 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 599 | -175 | 1.293 | |
CF2O | Carbonic difluoride | 6 | B2 | 626 | 516 | -110 | 1.213 | |
CF3CHF2 | pentafluoroethane | 10 | A' | 364 | 283 | -81 | 1.284 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 183 | -67 | 1.370 | |
CF3CHF2 | pentafluoroethane | 16 | A" | 420 | 338 | -82 | 1.243 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 148 | -60 | 1.403 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 23 | -52 | 3.247 |
CH3CHFCH3 | 2-Fluoropropane | 1 | A' | 2996 | 3414 | 418 | 0.878 | |
CH3CHFCH3 | 2-Fluoropropane | 2 | A' | 2989 | 3412 | 423 | 0.876 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 205 | -57 | 1.281 | |
CH3CHFCH3 | 2-Fluoropropane | 16 | A" | 2996 | 3412 | 416 | 0.878 | |
CH3CHFCH3 | 2-Fluoropropane | 17 | A" | 2989 | 3409 | 420 | 0.877 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 164 | -79 | 1.486 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 52 | -65 | 2.250 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 17 | A" | 381 | 314 | -67 | 1.212 | |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 121 | -28 | 1.227 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1084 | -307 | 1.283 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1336 | 446 | 0.666 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | torsion | A" | 129 | 106 | -23 | 1.219 |
CH2FCH2CH3 | 1-Fluoropropane | 1 | A | 2991 | 3409 | 418 | 0.877 | |
CH2FCH2CH3 | 1-Fluoropropane | 2 | A | 2973 | 3408 | 435 | 0.872 | |
CH2FCH2CH3 | 1-Fluoropropane | 3 | A | 2963 | 3371 | 408 | 0.879 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 112 | -29 | 1.261 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 136 | -29 | 1.214 | |
CH2CO | Ketene | 6 | B1 | 528 | 419 | -109 | 1.261 | |
OCS | Carbonyl sulfide | 3 | Π | 520 | 430 | -90 | 1.211 | |
C7H10 | Norbornene | 2 | A' | 2975 | 3404 | 429 | 0.874 | |
C7H10 | Norbornene | 3 | A' | 2946 | 3397 | 451 | 0.867 | |
C7H10 | Norbornene | 4 | A' | 2918 | 3347 | 429 | 0.872 | |
C7H10 | Norbornene | 5 | A' | 2876 | 3279 | 403 | 0.877 | |
C7H10 | Norbornene | 6 | A' | 2871 | 3275 | 404 | 0.877 | |
C7H10 | Norbornene | 26 | A" | 2946 | 3385 | 439 | 0.870 | |
C7H10 | Norbornene | 27 | A" | 2918 | 3343 | 425 | 0.873 | |
C7H10 | Norbornene | 28 | A" | 2871 | 3273 | 402 | 0.877 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 449 | -101 | 1.225 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 121 | 60 | 0.505 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -534 | -758 | -0.419 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 695 | -2384 | 4.429 | |
CH3SeCH3 | dimethylselenide | 1 | A1 | 2992 | 3418 | 426 | 0.875 | |
CH3SeCH3 | dimethylselenide | 12 | B1 | 2992 | 3393 | 401 | 0.882 | |
CH3SeCH3 | dimethylselenide | 16 | B2 | 2992 | 3417 | 425 | 0.876 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 1 | A1 | 3001 | 3431 | 430 | 0.875 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 10 | A2 | 2908 | 3413 | 505 | 0.852 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 15 | B1 | 2988 | 3415 | 427 | 0.875 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 21 | B2 | 3001 | 3430 | 429 | 0.875 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 75 | -42 | 1.555 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 103 | -44 | 1.434 | |
C6H6 | Benzvalene | 3 | A1 | 2995 | 3396 | 401 | 0.882 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 812 | -184 | 1.226 | |
CH3PHCH3 | dimethylphosphine | 1 | A' | 2975 | 3408 | 433 | 0.873 | |
CH3PHCH3 | dimethylphosphine | 2 | A' | 2975 | 3401 | 426 | 0.875 | |
CH3PHCH3 | dimethylphosphine | 14 | A" | 2985 | 3407 | 422 | 0.876 | |
CH3PHCH3 | dimethylphosphine | 15 | A" | 2985 | 3401 | 416 | 0.878 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 128 | -36 | 1.278 |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 88 | -20 | 1.223 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -434 | -884 | -1.037 | |
CH3Li | methyl lithium | 1 | A1 | 2780 | 3201 | 421 | 0.868 | |
CH3Li | methyl lithium | 4 | E | 2820 | 3352 | 532 | 0.841 | |
CH3Li | methyl lithium | 6 | E | 409 | 598 | 190 | 0.683 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 409 | 200 | 0.511 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 588 | -135 | 1.230 | |
GeO2 | Germanium dioxide | 2 | Σu | 1062 | 857 | -205 | 1.239 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 129 | -67 | 1.519 | |
LiOH | lithium hydroxide | 2 | Σ | 871 | 1249 | 378 | 0.697 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 697 | 440 | 0.368 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 85 | -46 | 1.539 |
Si2H6 | disilane | 7 | Eg | 2155 | 2589 | 434 | 0.832 | |
Si2H6 | disilane | 10 | Eu | 2179 | 2596 | 417 | 0.839 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 595 | -152 | 1.255 | |
CH3CHCH3 | Isopropyl radical | 3 | A' | 2920 | 3332 | 412 | 0.876 | |
CH3CHCH3 | Isopropyl radical | 14 | A" | 2920 | 3388 | 468 | 0.862 | |
CH3CHCH3 | Isopropyl radical | 15 | A" | 2920 | 3332 | 412 | 0.876 | |
C2H5 | Ethyl radical | 2 | A' | 2842 | 3316 | 474 | 0.857 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 418 | -110 | 1.262 | |
C2H5 | Ethyl radical | 11 | A" | 2987 | 3389 | 402 | 0.881 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -182 | -789 | -3.329 |
CNN | Diazocarbene | 3 | Π | 396 | 267 | -129 | 1.485 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 580 | -194 | 1.334 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 362 | -253 | 1.699 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 306 | -219 | 1.717 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 214 | -133 | 1.625 | |
HOCO | Hydrocarboxyl radical | 5 | A' | 620 | 500 | -120 | 1.240 | |
HCO | Formyl radical | 1 | A' | 2434 | 2835 | 401 | 0.859 | |
C2H3 | vinyl | 2 | A' | 2953 | 3362 | 409 | 0.878 | |
HCCF | Fluoroacetylene | 5 | Π | 367 | 303 | -64 | 1.210 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 886 | 271 | 0.694 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 437 | -102 | 1.233 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 539 | -239 | 1.443 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 501 | -188 | 1.374 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 277 | -256 | 1.924 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 244 | -249 | 2.024 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 185 | -133 | 1.719 | |
CH3SO2NH2 | methanesulfonamide | 18 | A" | 1315 | 1074 | -241 | 1.224 | |
CH3SO2NH2 | methanesulfonamide | 19 | A" | 1166 | 970 | -196 | 1.202 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 252 | -177 | 1.703 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -488 | -890 | -0.823 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 355 | -223 | 1.629 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 669 | -154 | 1.231 | |
TeO2 | Tellurium Dioxide | 3 | B2 | 853 | 678 | -175 | 1.257 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 305 | -67 | 1.220 | |
SeO2 | Selenium dioxide | 3 | B2 | 966 | 777 | -189 | 1.243 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 951 | -201 | 1.211 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 391 | -126 | 1.323 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 986 | -376 | 1.381 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 765 | -300 | 1.392 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 163 | -335 | 3.061 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 969 | -422 | 1.435 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 271 | -259 | 1.958 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 645 | -171 | 1.266 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 401 | -174 | 1.432 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 361 | -172 | 1.475 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 66 | -108 | 2.640 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 354 | -166 | 1.468 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 1421 | 471 | 0.668 |
KH | Potassium hydride | 1 | Σ | 955 | 1409 | 454 | 0.678 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2272 | 700 | 0.692 | |
HNO3 | Nitric acid | 6 | A' | 647 | 501 | -146 | 1.293 | |
HNO3 | Nitric acid | 7 | A' | 579 | 410 | -169 | 1.411 | |
HNO3 | Nitric acid | 8 | A" | 762 | 531 | -231 | 1.436 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 195 | -176 | 1.898 |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1385 | -349 | 1.252 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 1319 | 425 | 0.678 | |
HN3 | hydrogen azide | 5 | A' | 534 | 408 | -126 | 1.309 | |
HN3 | hydrogen azide | 6 | A" | 607 | 460 | -147 | 1.320 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 683 | -167 | 1.245 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 126 | -76 | 1.608 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 396 | -349 | 1.881 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -285 | -477 | -0.675 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 405 | -87 | 1.216 | |
GeF4 | Germanium tetrafluoride | 2 | E | 203 | 157 | -46 | 1.296 | |
GeF4 | Germanium tetrafluoride | 3 | T2 | 807 | 610 | -197 | 1.323 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 199 | -75 | 1.378 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 538 | 310 | 0.423 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 353 | -122 | 1.345 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 505 | -205 | 1.407 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 441 | -175 | 1.395 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 236 | -82 | 1.345 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 164 | -112 | 1.681 | |
IF5 | pentafluoroiodine | 5 | B2 | 604 | 449 | -155 | 1.345 | |
IF5 | pentafluoroiodine | 8 | E | 324 | 259 | -65 | 1.252 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 123 | -66 | 1.538 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 52 | -20 | 1.387 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 170 | -216 | 2.276 |
SiH4 | Silane | 3 | T2 | 2191 | 2640 | 449 | 0.830 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2385 | -526 | 1.221 | |
N2O | Nitrous oxide | 3 | Π | 589 | 423 | -166 | 1.393 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 525 | -265 | 1.504 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 178 | -240 | 2.346 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 529 | -294 | 1.557 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 683 | -262 | 1.384 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 237 | -210 | 1.885 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 318 | -793 | 3.496 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1879 | -465 | 1.247 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 610 | -140 | 1.230 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1147 | -250 | 1.218 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 396 | -243 | 1.614 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 804 | -300 | 1.374 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 56 | -26 | 1.454 |
N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 597 | -159 | 1.266 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 422 | -235 | 1.558 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 72 | -193 | 3.682 | |
N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 340 | -140 | 1.411 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 251 | -174 | 1.690 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 168 | 59 | 0.648 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 434 | 154 | 0.644 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 673 | 283 | 0.580 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 545 | 213 | 0.610 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -121 | -318 | -1.618 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -228 | -551 | -1.414 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 88 | -72 | 1.809 | |
NaLi | lithium sodium | 1 | Σ | 256 | 399 | 143 | 0.642 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 608 | 327 | 0.462 | |
BH3CO | Borane carbonyl | 5 | E | 2444 | 2871 | 427 | 0.851 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 441 | 162 | 0.633 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 534 | 180 | 0.663 | |
GaCl3 | Gallium trichloride | 2 | A2" | 143 | 113 | -30 | 1.266 | |
GaCl3 | Gallium trichloride | 3 | E' | 464 | 363 | -101 | 1.279 | |
GaCl3 | Gallium trichloride | 4 | E' | 131 | -20 | -151 | -6.651 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 324 | -93 | 1.287 |
SeF4 | Selenium tetrafluoride | 1 | A1 | 747 | 595 | -152 | 1.255 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 271 | -90 | 1.330 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 60 | -96 | 2.603 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 292 | -117 | 1.402 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 340 | -85 | 1.251 | |
SiH3Cl | chlorosilane | 4 | E | 2195 | 2629 | 434 | 0.835 | |
SiH3NH2 | Silane, amino | 2 | A' | 2172 | 2602 | 430 | 0.835 | |
BH3NH3 | borane ammonia | 2 | A1 | 2299 | 2781 | 482 | 0.827 | |
BH3NH3 | borane ammonia | 8 | E | 2406 | 2946 | 540 | 0.817 | |
SiH2D2 | silane-d2 | 1 | A1 | 2189 | 2602 | 413 | 0.841 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2636 | 1035 | 0.607 | |
N(SiH3)3 | trisilylamine | 1 | A' | 2180 | 2610 | 430 | 0.835 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1023 | 407 | 0.602 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 1920 | 488 | 0.746 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2111 | -838 | 1.397 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 252 | 115 | 0.544 | |
C2H4O4 | Formic acid dimer | 16 | Bg | 230 | 330 | 100 | 0.696 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 596 | 328 | 0.450 | |
BH2NH2 | Boranamine | 2 | A1 | 2495 | 2908 | 413 | 0.858 | |
BH2NH2 | Boranamine | 10 | B2 | 2564 | 3051 | 487 | 0.840 | |
NH4 | Ammonium radical | 2 | E | 1581 | 992 | -589 | 1.593 | |
BH3PH3 | borane phosphine | 7 | E | 2426 | 2964 | 538 | 0.818 | |
B2H6 | Diborane | 1 | Ag | 2530 | 2952 | 422 | 0.857 | |
B2H6 | Diborane | 6 | B1g | 2596 | 3104 | 508 | 0.836 | |
B2H6 | Diborane | 12 | B2u | 2609 | 3107 | 498 | 0.840 | |
B2H6 | Diborane | 16 | B3u | 2520 | 2952 | 432 | 0.854 | |
B5H9 | pentaborane9 | 1 | A1 | 2628 | 3084 | 456 | 0.852 | |
B5H9 | pentaborane9 | 2 | A1 | 2610 | 3068 | 458 | 0.851 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 670 | 430 | 0.358 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 3058 | 448 | 0.853 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 849 | -187 | 1.220 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 454 | -146 | 1.322 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 3063 | 453 | 0.852 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1173 | -236 | 1.201 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 652 | -147 | 1.226 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 222 | -90 | 1.404 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 533 | -315 | 1.592 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 475 | 167 | 0.649 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.677 | |
NCO | isocyanato radical | 3 | Π | 535 | 440 | -95 | 1.216 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 323 | -151 | 1.467 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 463 | 305 | 0.341 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 374 | -166 | 1.446 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 381 | -108 | 1.284 | |
NH2NN+ | hydrazoic acid, protonated | 9 | A" | 418 | 329 | -89 | 1.269 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3232 | 1024 | 0.683 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2183 | 562 | 0.742 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 297 | -193 | 1.647 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 631 | -217 | 1.345 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 478 | -314 | 1.658 | |
ONNO | NO dimer | 2 | A1 | 239 | 519 | 279 | 0.461 | |
ONNO | NO dimer | 3 | A1 | 135 | 242 | 107 | 0.557 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 190 | 73 | 0.616 |
ONNO | NO dimer | 6 | B2 | 429 | 671 | 241 | 0.640 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 558 | 342 | 0.387 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 296 | -174 | 1.590 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 66 | -34 | 1.506 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 349 | -96 | 1.276 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4270 | 576 | 0.865 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 940 | -262 | 1.279 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 649 | -361 | 1.556 |