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
MP2/CEP-121G
Calculated values were scaled by 0.976.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 175 | -65 | 1.370 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 68 | -69 | 2.018 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 91 | -35 | 1.385 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 524 | -133 | 1.253 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 75 | -18 | 1.248 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 341 | 141 | 0.586 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 774 | -232 | 1.300 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 287 | -95 | 1.330 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 232 | -76 | 1.328 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 240 | -93 | 1.387 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 792 | -221 | 1.279 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 569 | -134 | 1.236 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 334 | -162 | 1.485 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 199 | -95 | 1.475 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 222 | -104 | 1.466 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 264 | -132 | 1.500 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 174 | -88 | 1.508 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 321 | -144 | 1.450 | |
C6H6 | Benzene | 7 | B2g | 995 | 748 | -247 | 1.330 | |
C6H6 | Benzene | 8 | B2g | 703 | -1087 | -1790 | -0.647 | |
C6H6 | Benzene | 19 | E2u | 975 | 584 | -391 | 1.670 | |
C6H6 | Benzene | 20 | E2u | 410 | 269 | -141 | 1.527 | |
C2H4 | Ethylene | 7 | B2g | 940 | 763 | -176 | 1.231 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -176 | -261 | -0.477 |
C2H2 | Acetylene | 4 | Πg | 612 | 322 | -290 | 1.903 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3852 | 802 | 0.792 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2846 | 1046 | 0.632 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1119 | 359 | 0.679 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 459 | -245 | 1.532 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.415 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 564 | -174 | 1.308 | |
CS2 | Carbon disulfide | 3 | Πu | 397 | 291 | -106 | 1.365 | |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 115 | -60 | 1.516 |
CH3SCH3 | Dimethyl sulfide | 15 | B1 | 183 | 146 | -37 | 1.255 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 95 | -77 | 1.809 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 224 | -52 | 1.233 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 367 | -91 | 1.247 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 207 | -69 | 1.335 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 513 | -119 | 1.231 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 183 | -44 | 1.244 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 57 | -18 | 1.308 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 48 | -62 | 2.275 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.278 | |
C13H10 | Fluorene | 24 | A2 | 977 | 670 | -307 | 1.458 | |
C13H10 | Fluorene | 25 | A2 | 944 | 648 | -296 | 1.457 | |
C13H10 | Fluorene | 26 | A2 | 868 | 628 | -240 | 1.383 | |
C13H10 | Fluorene | 27 | A2 | 782 | 509 | -273 | 1.537 | |
C13H10 | Fluorene | 29 | A2 | 566 | 118 | -448 | 4.813 | |
C13H10 | Fluorene | 30 | A2 | 430 | -245 | -675 | -1.754 | |
C13H10 | Fluorene | 31 | A2 | 270 | -436 | -706 | -0.620 | |
C13H10 | Fluorene | 32 | A2 | 129 | -1171 | -1300 | -0.110 | |
C10H8 | naphthalene | 10 | Au | 970 | 669 | -301 | 1.451 | |
C10H8 | naphthalene | 11 | Au | 841 | 596 | -245 | 1.410 | |
C10H8 | naphthalene | 12 | Au | 581 | 157 | -424 | 3.710 | |
C10H8 | naphthalene | 13 | Au | 195 | -915 | -1110 | -0.213 | |
C10H8 | naphthalene | 14 | B1g | 943 | 663 | -280 | 1.422 | |
C10H8 | naphthalene | 15 | B1g | 717 | 536 | -181 | 1.338 | |
C10H8 | naphthalene | 16 | B1g | 386 | 214 | -172 | 1.801 | |
C10H8 | naphthalene | 25 | B2g | 980 | 708 | -272 | 1.385 | |
C10H8 | naphthalene | 26 | B2g | 876 | 571 | -305 | 1.534 | |
C10H8 | naphthalene | 27 | B2g | 770 | -290 | -1060 | -2.656 | |
C10H8 | naphthalene | 28 | B2g | 461 | -1716 | -2177 | -0.269 | |
C10H8 | naphthalene | 45 | B3u | 958 | 695 | -263 | 1.378 | |
C10H8 | naphthalene | 46 | B3u | 782 | 543 | -239 | 1.439 | |
C10H8 | naphthalene | 47 | B3u | 476 | 152 | -324 | 3.140 | |
C10H8 | naphthalene | 48 | B3u | 176 | -371 | -547 | -0.474 | |
C9H8 | Indene | 34 | A" | 943 | 735 | -208 | 1.283 | |
C9H8 | Indene | 35 | A" | 926 | 691 | -235 | 1.340 | |
C9H8 | Indene | 36 | A" | 917 | 660 | -258 | 1.390 | |
C9H8 | Indene | 37 | A" | 854 | 639 | -215 | 1.337 | |
C9H8 | Indene | 38 | A" | 766 | 576 | -190 | 1.330 | |
C9H8 | Indene | 39 | A" | 718 | 551 | -167 | 1.303 | |
C9H8 | Indene | 40 | A" | 690 | 337 | -353 | 2.049 | |
C9H8 | Indene | 41 | A" | 549 | 210 | -339 | 2.613 | |
C9H8 | Indene | 42 | A" | 415 | 187 | -227 | 2.215 | |
C9H8 | Indene | 43 | A" | 388 | 164 | -223 | 2.361 | |
C9H8 | Indene | 44 | A" | 206 | 64 | -142 | 3.217 | |
C9H8 | Indene | 45 | A" | 189 | -963 | -1152 | -0.196 | |
C6H4Cl2 | 1,2-dichlorobenzene | 12 | A2 | 975 | 702 | -273 | 1.388 | |
C6H4Cl2 | 1,2-dichlorobenzene | 13 | A2 | 850 | 664 | -186 | 1.281 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 248 | -447 | 2.799 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 112 | -392 | 4.486 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -1112 | -1264 | -0.137 | |
C6H4Cl2 | 1,2-dichlorobenzene | 17 | B1 | 940 | 688 | -252 | 1.366 | |
C6H4Cl2 | 1,2-dichlorobenzene | 18 | B1 | 748 | 583 | -165 | 1.283 | |
C6H4Cl2 | 1,2-dichlorobenzene | 19 | B1 | 435 | 248 | -187 | 1.756 | |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 589 | -362 | 1.615 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 274 | -131 | 1.477 | |
C6H4Cl2 | 1,4-dichlorobenzene | 15 | B2g | 934 | 724 | -210 | 1.290 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 246 | -441 | 2.794 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1076 | -1374 | -0.277 | |
C6H4Cl2 | 1,4-dichlorobenzene | 28 | B3u | 819 | 598 | -221 | 1.370 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 236 | -249 | 2.053 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 87 | -35 | 1.399 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 420 | -374 | 1.890 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | -397 | -638 | -0.607 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 74 | -34 | 1.460 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 107 | -26 | 1.245 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.535 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.414 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2990 | 2026 | 0.322 | |
CH2CHCHCH2 | 1,3-Butadiene | 13 | torsion | Au | 162 | 129 | -33 | 1.253 |
CHCCH2CH3 | 1-Butyne | 24 | torsion | A" | 213 | 137 | -76 | 1.555 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 97 | -91 | 1.941 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 70 | 43 | 0.388 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 124 | 65 | 0.474 | |
C4H2O3 | Maleic Anhydride | 9 | A2 | 959 | 761 | -198 | 1.261 | |
C4H2O3 | Maleic Anhydride | 10 | A2 | 768 | 601 | -167 | 1.278 | |
C4H2O3 | Maleic Anhydride | 11 | A2 | 275 | 168 | -107 | 1.638 | |
C5H12 | Pentane | 23 | A2 | 131 | 90 | -41 | 1.448 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 131 | -36 | 1.276 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 632 | -232 | 1.367 | |
C4H5N | Pyrrole | 11 | A2 | 692 | 519 | -173 | 1.334 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -216 | -830 | -2.842 | |
C4H5N | Pyrrole | 13 | B1 | 827 | 668 | -159 | 1.238 | |
C4H4O | Furan | 9 | A2 | 838 | 623 | -215 | 1.346 | |
C4H4O | Furan | 10 | A2 | 728 | 580 | -148 | 1.254 | |
C4H4O | Furan | 11 | A2 | 603 | -270 | -873 | -2.236 | |
C4H4O | Furan | 12 | B1 | 863 | 697 | -166 | 1.238 | |
C4H4S | Thiophene | 9 | A2 | 867 | 633 | -234 | 1.369 | |
C4H4S | Thiophene | 11 | A2 | 567 | 149 | -418 | 3.811 | |
C4H4N2 | Succinonitrile | 17 | Bg | 387 | 299 | -88 | 1.293 | |
C5H5N | Pyridine | 12 | A2 | 880 | 713 | -167 | 1.235 | |
C5H5N | Pyridine | 14 | B1 | 1007 | 809 | -198 | 1.245 | |
C5H5N | Pyridine | 17 | B1 | 700 | 480 | -220 | 1.459 | |
C5H5N | Pyridine | 18 | B1 | 403 | 244 | -160 | 1.656 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 133 | -60 | 1.447 |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 412 | -96 | 1.232 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 235 | -54 | 1.232 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.954 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 225 | -63 | 1.281 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 540 | -127 | 1.235 | |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 208 | -49 | 1.235 |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 208 | -49 | 1.235 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 97 | -47 | 1.479 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 87 | -23 | 1.270 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 126 | -128 | 2.021 |
C8H8 | cubane | 7 | Eu | 1151 | 898 | -253 | 1.281 | |
C8H8 | cubane | 8 | Eu | 617 | 300 | -317 | 2.056 | |
C6H12N2 | Triethylenediamine | 36 | E" | 322 | 208 | -114 | 1.551 | |
C4H4Se | selenophene | 9 | A2 | 915 | 654 | -261 | 1.400 | |
C4H4Se | selenophene | 11 | A2 | 535 | 222 | -313 | 2.414 | |
C3H3NO | Isoxazole | 15 | A" | 866 | 702 | -164 | 1.233 | |
CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 731 | -175 | 1.239 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 140 | -53 | 1.379 | |
C4H4N2 | Pyridazine | 12 | A2 | 751 | 374 | -377 | 2.009 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | -279 | -700 | -1.508 | |
C4H4N2 | 1,3-Diazine | 13 | B1 | 980 | 781 | -199 | 1.255 | |
C4H4N2 | Pyrazine | 6 | Au | 960 | 692 | -268 | 1.387 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 5 | E' | 1141 | 856 | -285 | 1.333 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 425 | -293 | 1.689 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 181 | -538 | 3.971 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | -658 | -863 | -0.312 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 729 | -225 | 1.309 | |
HOCN | cyanic acid | 5 | A' | 460 | 372 | -88 | 1.237 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 193 | -50 | 1.260 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 107 | -133 | 2.243 |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 120 | -29 | 1.243 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 931 | -460 | 1.495 | |
OCS | Carbonyl sulfide | 3 | Π | 520 | 421 | -99 | 1.235 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 156 | -42 | 1.272 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 | |
C2H3NO3 | Oxamic acid | 12 | A' | 687 | 556 | -131 | 1.235 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 251 | -77 | 1.307 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 730 | -254 | 1.347 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 611 | -204 | 1.334 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 572 | -173 | 1.302 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 46 | -116 | 3.511 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 807 | -211 | 1.262 | |
C3H6O | Oxetane | 18 | B1 | 90 | -86 | -175 | -1.049 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 946 | -282 | 1.298 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 96 | 35 | 0.638 | |
ClCN | chlorocyanogen | 3 | Π | 378 | 305 | -73 | 1.241 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -336 | -560 | -0.667 |
C6H4F2 | 1,4-difluorobenzene | 7 | Au | 945 | 708 | -237 | 1.336 | |
C6H4F2 | 1,4-difluorobenzene | 15 | B2g | 928 | 719 | -209 | 1.291 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 357 | -335 | 1.940 | |
C6H4F2 | 1,4-difluorobenzene | 18 | B2g | 374 | -490 | -864 | -0.764 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 186 | -62 | 1.334 | |
CH3OC2H5 | Ethane, methoxy- | 30 | A" | 115 | 90 | -25 | 1.278 | |
C6H4Cl2 | 1,3-dichlorobenzene | 12 | A2 | 892 | 641 | -251 | 1.391 | |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 268 | -264 | 1.987 | |
C6H4Cl2 | 1,3-dichlorobenzene | 15 | B1 | 964 | 714 | -250 | 1.351 | |
C6H4Cl2 | 1,3-dichlorobenzene | 16 | B1 | 867 | 666 | -201 | 1.303 | |
C6H4Cl2 | 1,3-dichlorobenzene | 17 | B1 | 773 | 585 | -188 | 1.321 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 278 | -394 | 2.418 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 146 | -287 | 2.970 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -1026 | -1201 | -0.170 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 673 | -2406 | 4.578 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 275 | 138 | 0.498 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.312 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.312 |
HCCBr | bromoacetylene | 4 | Π | 618 | 432 | -186 | 1.432 | |
HCCBr | bromoacetylene | 5 | Π | 295 | -309 | -604 | -0.955 | |
HCCCl | Chloroacetylene | 4 | Π | 604 | 476 | -128 | 1.270 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | -271 | -597 | -1.204 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 158 | -101 | 1.636 | |
C5H6S | Thiophene, 3-methyl- | 24 | A" | 874 | 674 | -200 | 1.297 | |
C5H6S | Thiophene, 3-methyl- | 25 | A" | 762 | 590 | -172 | 1.292 | |
C5H6S | Thiophene, 3-methyl- | 26 | A" | 685 | 549 | -136 | 1.249 | |
C5H6S | Thiophene, 3-methyl- | 27 | A" | 594 | 366 | -228 | 1.624 | |
C5H6S | Thiophene, 3-methyl- | 28 | A" | 464 | 199 | -265 | 2.335 | |
C5H6S | Thiophene, 3-methyl- | 29 | A" | 238 | 102 | -136 | 2.335 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 178 | -49 | 1.274 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 194 | -46 | 1.239 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 74 | -43 | 1.588 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 217 | -57 | 1.264 | |
C6H6 | Benzvalene | 6 | A1 | 1367 | 1110 | -257 | 1.231 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 755 | -241 | 1.319 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 125 | -59 | 1.475 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 196 | -74 | 1.374 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 125 | -39 | 1.316 |
C6H8 | (E)-hexa-1,3,5-triene | 22 | Bg | 872 | 703 | -169 | 1.240 | |
C6H8 | (E)-hexa-1,3,5-triene | 24 | Bg | 217 | 152 | -65 | 1.425 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 132 | -318 | 3.406 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 774 | -198 | 1.256 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 234 | -103 | 1.442 | |
CH3SiH3 | methyl silane | 6 | torsion | A2 | 187 | 148 | -39 | 1.262 |
C4H4 | cyclobutadiene | 11 | B2g | 531 | 324 | -207 | 1.638 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 153 | -43 | 1.282 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 487 | 231 | 0.527 | |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 277 | -68 | 1.247 | |
SiF2 | Silicon difluoride | 3 | B2 | 870 | 698 | -172 | 1.247 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 210 | -69 | 1.327 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 235 | -115 | 1.489 | |
GeH3CH3 | methyl germane | 6 | A2 | 157 | 124 | -33 | 1.268 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 363 | -88 | 1.242 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.680 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 288 | -168 | 1.582 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 80 | -91 | 2.150 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 610 | -148 | 1.242 | |
CFCl | chlorofluoromethylene | 1 | A' | 1154 | 938 | -216 | 1.230 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 573 | -174 | 1.303 | |
FCO | Carbonyl fluoride | 1 | A' | 1862 | 2554 | 692 | 0.729 | |
FCO | Carbonyl fluoride | 2 | A' | 1026 | 799 | -227 | 1.284 | |
FCO | Carbonyl fluoride | 3 | A' | 628 | 509 | -119 | 1.233 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 461 | -189 | 1.409 | |
C6H5O | phenoxy radical | 18 | B1 | 635 | 501 | -134 | 1.268 | |
C6H5O | phenoxy radical | 19 | B1 | 472 | 194 | -278 | 2.431 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 790 | 418 | 0.471 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 118 | -52 | 1.438 |
CF2 | Difluoromethylene | 3 | B2 | 1114 | 905 | -209 | 1.231 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 481 | -126 | 1.262 |
CNN | Diazocarbene | 3 | Π | 396 | 307 | -89 | 1.291 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 205 | -142 | 1.692 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 729 | 247 | 0.661 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 440 | 206 | 0.531 |
HCO | Formyl radical | 1 | A' | 2434 | 3357 | 922 | 0.725 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 855 | -281 | 1.328 | |
C6H8 | (Z)-hexa-1,3,5-triene | 15 | A2 | 920 | 746 | -174 | 1.232 | |
C6H8 | (Z)-hexa-1,3,5-triene | 17 | A2 | 709 | 464 | -245 | 1.526 | |
C6H8 | (Z)-hexa-1,3,5-triene | 18 | A2 | 331 | 145 | -186 | 2.278 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 45 | -219 | 5.820 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 80 | -278 | 4.458 |
HCCN | cyanomethylene | 2 | Σ | 1735 | 1289 | -446 | 1.346 | |
HCCN | cyanomethylene | 5 | Π | 129 | -534 | -663 | -0.242 | |
ClNO | Nitrosyl chloride | 2 | A' | 596 | 473 | -123 | 1.260 | |
ClNO | Nitrosyl chloride | 3 | A' | 332 | 267 | -65 | 1.241 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 989 | -280 | 1.283 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 566 | -282 | 1.498 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 340 | -204 | 1.600 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 203 | -182 | 1.899 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 211 | -177 | 1.839 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 582 | -303 | 1.522 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 313 | -226 | 1.723 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1129 | -373 | 1.330 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 325 | -228 | 1.700 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 400 | -139 | 1.346 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 551 | -138 | 1.250 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 355 | -178 | 1.502 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 319 | -174 | 1.543 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 214 | -104 | 1.487 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 292 | -137 | 1.469 | |
C6H6 | Trimethylenecycopropane | 9 | A2" | 885 | 686 | -199 | 1.290 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 146 | -66 | 1.451 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | -121 | -461 | -2.815 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 276 | 86 | 0.687 | |
CF | Fluoromethylidyne | 1 | Σ | 1286 | 1028 | -258 | 1.251 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 234 | -126 | 1.539 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -266 | -668 | -1.512 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 850 | 273 | 0.679 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 236 | -587 | 3.489 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 296 | -77 | 1.259 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 920 | -231 | 1.251 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 378 | -140 | 1.370 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 832 | -233 | 1.279 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 288 | -210 | 1.731 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 344 | -186 | 1.541 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 963 | -344 | 1.357 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 722 | -458 | 1.634 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 666 | -372 | 1.558 | |
HClO4 | perchloric acid | 5 | A' | 711 | 428 | -283 | 1.663 | |
HClO4 | perchloric acid | 6 | A' | 569 | 329 | -240 | 1.732 | |
HClO4 | perchloric acid | 7 | A' | 548 | 282 | -266 | 1.944 | |
HClO4 | perchloric acid | 8 | A' | 405 | 213 | -192 | 1.898 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 701 | -541 | 1.772 | |
HClO4 | perchloric acid | 10 | A" | 576 | 335 | -241 | 1.721 | |
HClO4 | perchloric acid | 11 | A" | 408 | 228 | -180 | 1.788 | |
HClO4 | perchloric acid | 12 | A" | 191 | 122 | -69 | 1.572 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 838 | -223 | 1.267 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 344 | -371 | 2.076 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 152 | -397 | 3.602 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 792 | -523 | 1.661 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 324 | -265 | 1.818 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 155 | -250 | 2.618 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 204 | -68 | 1.334 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2683 | 893 | 0.667 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 586 | -230 | 1.393 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 412 | -163 | 1.397 | |
PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 806 | -218 | 1.271 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 378 | -155 | 1.408 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 119 | -55 | 1.466 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 359 | -161 | 1.450 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 760 | -190 | 1.250 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 905 | -231 | 1.255 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 561 | -270 | 1.482 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 351 | -197 | 1.562 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 338 | -84 | 1.249 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 237 | -142 | 1.597 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 170 | -54 | 1.317 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1134 | -318 | 1.281 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 599 | -283 | 1.473 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 332 | -226 | 1.680 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 318 | -188 | 1.591 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 215 | -72 | 1.336 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 215 | -72 | 1.336 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 309 | -183 | 1.591 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 220 | -124 | 1.565 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 93 | -101 | 2.077 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 300 | -155 | 1.517 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 183 | -101 | 1.552 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 405 | -99 | 1.245 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 193 | -59 | 1.304 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 138 | -60 | 1.439 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 102 | -269 | 3.649 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1758 | -571 | 1.325 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1125 | -608 | 1.540 | |
KBr | Potassium Bromide | 1 | Σ | 211 | 172 | -40 | 1.230 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1023 | -533 | 1.521 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 670 | -1203 | 2.797 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 437 | -118 | 1.269 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1354 | -346 | 1.255 | |
HN3 | hydrogen azide | 6 | A" | 607 | 429 | -178 | 1.414 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 123 | -42 | 1.344 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 372 | -89 | 1.239 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 557 | -251 | 1.452 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 339 | -191 | 1.564 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 183 | -195 | 2.061 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 515 | -232 | 1.450 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 255 | -137 | 1.538 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 782 | -428 | 1.547 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 524 | -123 | 1.234 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 387 | -105 | 1.271 | |
PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 711 | -181 | 1.255 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 340 | -147 | 1.431 | |
PF3 | Phosphorus trifluoride | 3 | E | 860 | 698 | -162 | 1.232 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 249 | -95 | 1.381 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 654 | -238 | 1.364 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 348 | -184 | 1.528 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 79 | -149 | 2.881 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 330 | -82 | 1.250 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 663 | -201 | 1.304 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 251 | -102 | 1.404 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 357 | -118 | 1.330 | |
SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 623 | -177 | 1.285 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 202 | -66 | 1.326 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 308 | -81 | 1.263 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 545 | -165 | 1.302 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 253 | -65 | 1.258 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 213 | -63 | 1.296 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 152 | -37 | 1.246 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 515 | -192 | 1.372 | |
SeF6 | Selenium hexafluoride | 2 | Eg | 659 | 535 | -124 | 1.231 | |
SeF6 | Selenium hexafluoride | 3 | T1u | 780 | 622 | -158 | 1.254 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 309 | -128 | 1.412 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 284 | -121 | 1.424 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 189 | -75 | 1.396 | |
AsF3 | Arsenic trifluoride | 2 | A1 | 337 | 271 | -66 | 1.245 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 211 | -51 | 1.240 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 211 | -51 | 1.240 | |
AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 573 | -161 | 1.281 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 299 | -73 | 1.244 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 310 | -76 | 1.246 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 544 | -131 | 1.242 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 439 | -113 | 1.257 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 158 | -84 | 1.533 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 192 | -50 | 1.264 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 261 | -89 | 1.342 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1141 | -345 | 1.302 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 605 | -291 | 1.482 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 539 | -284 | 1.526 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 353 | -209 | 1.591 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 325 | -226 | 1.693 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 315 | -203 | 1.645 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 270 | -139 | 1.512 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 210 | -180 | 1.858 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 114 | -152 | 2.333 | |
FNO | Nitrosyl fluoride | 2 | A' | 766 | 620 | -146 | 1.236 | |
FNO | Nitrosyl fluoride | 3 | A' | 520 | 401 | -119 | 1.296 | |
FNO3 | Fluorine nitrate | 5 | A' | 633 | 443 | -190 | 1.429 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 287 | -168 | 1.583 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 203 | -100 | 1.496 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 549 | -160 | 1.291 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 102 | -50 | 1.493 |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 489 | -194 | 1.396 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 403 | -184 | 1.457 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 246 | -123 | 1.497 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 215 | -97 | 1.449 | |
BrF5 | bromine pentafluoride | 5 | B2 | 535 | 404 | -131 | 1.325 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 274 | -141 | 1.516 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 170 | -67 | 1.396 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 52 | -20 | 1.378 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 129 | -33 | 1.256 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 91 | -25 | 1.273 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 313 | -216 | 1.692 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 116 | -212 | 2.818 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 196 | -132 | 1.673 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 248 | -194 | 1.779 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 485 | -346 | 1.713 | |
Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 506 | -133 | 1.263 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 237 | -59 | 1.249 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 397 | -180 | 1.453 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 209 | -199 | 1.949 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 110 | -108 | 1.990 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 158 | -124 | 1.785 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 375 | -211 | 1.564 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 207 | -181 | 1.877 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1138 | -296 | 1.260 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 211 | -151 | 1.713 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 220 | -63 | 1.287 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 1029 | -256 | 1.249 | |
N2O | Nitrous oxide | 3 | Π | 589 | 372 | -217 | 1.584 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 403 | -143 | 1.355 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 148 | -54 | 1.368 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 71 | -24 | 1.331 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 177 | -67 | 1.375 | |
SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 404 | -95 | 1.236 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 206 | -48 | 1.231 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 142 | -34 | 1.242 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 521 | -121 | 1.233 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 208 | -49 | 1.235 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 345 | -136 | 1.394 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 189 | -77 | 1.408 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 439 | -151 | 1.343 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 241 | -92 | 1.382 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 128 | -59 | 1.463 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 334 | -90 | 1.271 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.282 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 179 | -42 | 1.233 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 293 | -101 | 1.343 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 372 | -93 | 1.250 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 224 | -75 | 1.334 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 446 | -146 | 1.327 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 194 | -79 | 1.409 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 61 | -39 | 1.631 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 190 | -92 | 1.481 | |
O3 | Ozone | 3 | B2 | 1042 | 3020 | 1977 | 0.345 | |
GeCl4 | Germanium Tetrachloride | 1 | A1 | 396 | 318 | -78 | 1.246 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 107 | -27 | 1.247 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 605 | -185 | 1.305 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 258 | -160 | 1.617 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 767 | -179 | 1.234 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 320 | -128 | 1.401 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 623 | -487 | 1.782 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 129 | -31 | 1.236 | |
SiO | Silicon monoxide | 1 | Σ | 1230 | 954 | -275 | 1.288 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4405 | 2529 | 0.426 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1546 | -798 | 1.516 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2419 | 801 | 0.669 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1133 | -264 | 1.233 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 417 | -222 | 1.532 | |
NHF2 | difluoramine | 4 | A' | 500 | 406 | -94 | 1.231 | |
S8 | Octasulfur | 1 | A1 | 475 | 371 | -104 | 1.282 | |
S8 | Octasulfur | 2 | A1 | 218 | 160 | -58 | 1.366 | |
S8 | Octasulfur | 4 | B2 | 243 | 188 | -55 | 1.293 | |
S8 | Octasulfur | 5 | E1 | 471 | 370 | -101 | 1.272 | |
S8 | Octasulfur | 6 | E1 | 191 | 146 | -45 | 1.306 | |
S8 | Octasulfur | 7 | E2 | 475 | 384 | -91 | 1.236 | |
S8 | Octasulfur | 8 | E2 | 152 | 116 | -36 | 1.309 | |
S8 | Octasulfur | 11 | E3 | 248 | 186 | -62 | 1.333 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 186 | -79 | 1.422 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 507 | -150 | 1.296 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 125 | -140 | 2.121 | |
N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 354 | -126 | 1.356 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 329 | -96 | 1.293 | |
N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 444 | -183 | 1.412 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 87 | -118 | 2.350 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 335 | -79 | 1.235 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 177 | 114 | 0.357 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 412 | -113 | 1.273 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 150 | -58 | 1.383 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 423 | -112 | 1.264 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 312 | -242 | 1.777 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 362 | -163 | 1.450 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 246 | -141 | 1.572 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 193 | 84 | 0.566 | |
SiF | silicon monofluoride | 1 | Σ | 848 | 673 | -174 | 1.259 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 718 | -486 | 1.677 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 840 | -254 | 1.303 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2391 | 1390 | 0.419 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -348 | -544 | -0.564 | |
C3 | carbon trimer | 3 | Πu | 63 | 225 | 162 | 0.282 | |
LiO2 | Lithium dioxide | 1 | A1 | 1094 | 842 | -252 | 1.299 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 853 | 344 | 0.597 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1450 | 450 | 0.690 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 430 | 242 | 0.438 |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2885 | 1558 | 0.460 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 619 | 266 | 0.571 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -206 | -529 | -1.564 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 519 | -256 | 1.494 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 444 | -156 | 1.352 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 259 | -102 | 1.392 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 335 | -132 | 1.392 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 406 | -194 | 1.479 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 924 | -302 | 1.326 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -866 | -1460 | -0.686 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 466 | -115 | 1.246 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 209 | -72 | 1.344 | |
Si2 | Silicon diatomic | 1 | Σg | 507 | 408 | -99 | 1.244 | |
BrNO | Nitrosyl bromide | 3 | A' | 267 | 216 | -51 | 1.234 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 290 | -74 | 1.257 | |
Fe(CO)5 | Iron pentacarbonyl | 10 | E' | 2013 | 2427 | 413 | 0.830 | |
Fe(CO)5 | Iron pentacarbonyl | 11 | E' | 645 | 968 | 323 | 0.667 | |
Fe(CO)5 | Iron pentacarbonyl | 14 | E' | 105 | 160 | 55 | 0.656 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 326 | -91 | 1.279 |
SeF4 | Selenium tetrafluoride | 1 | A1 | 747 | 591 | -156 | 1.263 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 274 | -87 | 1.317 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 94 | -62 | 1.663 | |
SeF4 | Selenium tetrafluoride | 6 | B1 | 733 | 593 | -140 | 1.236 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 198 | -52 | 1.263 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 313 | -96 | 1.308 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 694 | -164 | 1.237 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 340 | -85 | 1.251 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 239 | -67 | 1.279 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 638 | -235 | 1.369 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 338 | -134 | 1.398 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 748 | -243 | 1.325 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 324 | -158 | 1.487 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 225 | -111 | 1.494 | |
AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 365 | -85 | 1.234 | |
SiH3F | monofluorosilane | 3 | A1 | 872 | 708 | -164 | 1.232 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 580 | -168 | 1.290 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 423 | -98 | 1.232 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 153 | -48 | 1.312 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 376 | -102 | 1.271 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 433 | -182 | 1.420 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 196 | -105 | 1.536 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 131 | -52 | 1.393 |
FSSF | Difluorodisulfane | 6 | B | 320 | 229 | -91 | 1.396 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 393 | -123 | 1.314 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 172 | -41 | 1.237 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 304 | -251 | 1.825 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 186 | -105 | 1.564 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 293 | -231 | 1.788 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 136 | -82 | 1.606 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 116 | -100 | 1.869 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 131 | -30 | 1.231 | |
BF | Boron monofluoride | 1 | Σ | 1379 | 1093 | -285 | 1.261 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1101 | -422 | 1.384 | |
N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 489 | -114 | 1.233 | |
N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 292 | -72 | 1.247 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 343 | -80 | 1.234 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1555 | -628 | 1.404 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2151 | 550 | 0.744 | |
SF5Cl | sulfur chloropentafluoride | 1 | A1 | 851 | 652 | -199 | 1.306 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 502 | -203 | 1.404 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 394 | -208 | 1.529 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 277 | -127 | 1.456 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 298 | -206 | 1.694 | |
SF5Cl | sulfur chloropentafluoride | 6 | B2 | 622 | 487 | -135 | 1.276 | |
SF5Cl | sulfur chloropentafluoride | 8 | E | 909 | 731 | -178 | 1.244 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 342 | -250 | 1.732 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 263 | -178 | 1.678 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 166 | -107 | 1.647 | |
SF2 | sulfur difluoride | 1 | A1 | 839 | 681 | -157 | 1.231 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 244 | -111 | 1.455 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 909 | -279 | 1.307 | |
HPO | Hydrogen phosphorus oxide | 3 | A' | 986 | 783 | -202 | 1.258 | |
SiH2F2 | difluorosilane | 3 | A1 | 870 | 704 | -165 | 1.235 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 251 | -71 | 1.284 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 576 | -479 | 1.831 | |
HSSSH | trisulfane | 5 | A' | 240 | 159 | -81 | 1.507 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 264 | -102 | 1.387 | |
PF2 | Phosphorus difluoride | 3 | B2 | 848 | 687 | -161 | 1.234 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 784 | -229 | 1.292 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 792 | -257 | 1.324 | |
HOClO | Chlorous acid | 4 | A | 592 | 309 | -282 | 1.912 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 420 | -103 | 1.245 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 420 | -111 | 1.266 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 485 | -470 | 1.968 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 321 | -84 | 1.261 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1176 | -324 | 1.276 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 4978 | 3757 | 0.245 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 123 | -30 | 1.241 | |
ClONO2 | Chlorine nitrate | 5 | A' | 563 | 410 | -153 | 1.374 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 276 | -158 | 1.571 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 191 | -82 | 1.429 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 574 | -137 | 1.239 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 96 | -27 | 1.283 |
SiBr | Silicon monobromide | 1 | Σ | 421 | 342 | -80 | 1.233 | |
SiF3 | Silicon trifluoride radical | 1 | A1 | 835 | 675 | -160 | 1.236 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 322 | -84 | 1.259 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 223 | -67 | 1.301 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 570 | -239 | 1.418 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 1252 | 410 | 0.673 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2830 | 888 | 0.686 | |
PF | phosphorus monofluoride | 1 | Σ | 838 | 680 | -158 | 1.232 | |
PF+ | phosphorus monofluoride cation | 1 | Σ | 1043 | 806 | -237 | 1.294 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 488 | -179 | 1.366 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 3033 | 1590 | 0.476 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1075 | 661 | 0.385 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 439 | 238 | 0.459 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 797 | -526 | 1.661 | |
CH2CS | Thioketene | 6 | B1 | 414 | 286 | -128 | 1.446 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 537 | -248 | 1.461 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 233 | -326 | 2.404 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 416 | -246 | 1.592 | |
FSN | Thiazyl fluoride | 2 | A' | 640 | 422 | -218 | 1.515 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 186 | -180 | 1.968 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 400 | -172 | 1.429 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 358 | -89 | 1.250 | |
B2H6 | Diborane | 11 | B2g | 860 | 626 | -234 | 1.373 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 622 | 382 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 425 | -175 | 1.412 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1075 | -334 | 1.310 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 350 | -109 | 1.312 | |
BCl | boron monochloride | 1 | Σ | 829 | 673 | -157 | 1.233 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 794 | -183 | 1.230 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 296 | -84 | 1.283 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 541 | -308 | 1.569 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 912 | -351 | 1.385 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 221 | -271 | 2.230 | |
BrOBr | Bromine oxide | 1 | A1 | 533 | 419 | -114 | 1.273 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 424 | -231 | 1.544 | |
AlBr | Aluminum monobromide | 1 | Σ | 375 | 301 | -74 | 1.247 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 85 | -20 | 1.234 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 503 | -217 | 1.431 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 528 | -385 | 1.728 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 385 | -247 | 1.641 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 30708 | 29918 | 0.026 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 641 | -257 | 1.400 | |
H2OH2O | water dimer | 7 | A' | 143 | 217 | 74 | 0.660 | |
H2OH2O | water dimer | 8 | A' | 103 | 201 | 98 | 0.511 | |
H2OH2O | water dimer | 10 | A" | 523 | 778 | 255 | 0.672 | |
H2OH2O | water dimer | 11 | A" | 108 | 188 | 80 | 0.574 | |
H2OH2O | water dimer | 12 | A" | 88 | 138 | 50 | 0.636 | |
F3- | trifluoride anion | 1 | Σg | 461 | 359 | -102 | 1.284 | |
H2POH | Phosphinous acid | 6 | A' | 797 | 642 | -155 | 1.241 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 229 | -147 | 1.642 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 567 | -491 | 1.865 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3234 | 429 | 0.867 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 17 | -30 | 2.742 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 987 | 305 | 0.691 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 353 | -187 | 1.530 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 1081 | 419 | 0.612 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 416 | -148 | 1.355 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 595 | 280 | 0.529 | |
NH2NN+ | hydrazoic acid, protonated | 5 | A' | 530 | 407 | -123 | 1.302 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 250 | -239 | 1.953 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2980 | 772 | 0.741 | |
HSiF | fluorosilylene | 3 | A' | 838 | 679 | -159 | 1.235 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 840 | -323 | 1.385 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 645 | -263 | 1.408 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1411 | -637 | 1.451 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 496 | -296 | 1.596 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1340 | -528 | 1.394 | |
ONNO | NO dimer | 2 | A1 | 239 | 382 | 142 | 0.627 | |
ONNO | NO dimer | 3 | A1 | 135 | 216 | 82 | 0.622 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 235 | 118 | 0.498 |
INO | Nitrosyl iodide | 2 | A' | 216 | 411 | 195 | 0.526 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 181 | -289 | 2.603 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 251 | -152 | 1.608 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 226 | -151 | 1.670 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 206 | 106 | 0.485 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 437 | -115 | 1.264 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 196 | -81 | 1.413 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 252 | -154 | 1.614 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 174 | -96 | 1.551 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 2716 | 1229 | 0.547 | |
BrONO | Bromine nitrite | 2 | A' | 836 | 650 | -186 | 1.286 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 269 | -123 | 1.457 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1380 | -360 | 1.260 | |
ONONO | Nitrosyl nitrite | 2 | A1 | 974 | 774 | -200 | 1.259 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 312 | -83 | 1.267 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1348 | -349 | 1.259 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 563 | -141 | 1.251 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 178 | -202 | 2.137 | |
SiGe | Silicon Germanium | 1 | Σ | 419 | 330 | -89 | 1.271 |