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
QCISD/3-21G
Calculated values were scaled by 0.9692.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.355 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.353 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 92 | -34 | 1.371 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 373 | 114 | 0.694 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 366 | 166 | 0.547 |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 536 | -167 | 1.312 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 381 | -115 | 1.301 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 196 | -130 | 1.667 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 268 | -128 | 1.479 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 157 | -105 | 1.666 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 609 | -162 | 1.265 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 298 | -167 | 1.559 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -350 | -434 | -0.240 |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 504 | -183 | 1.362 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 449 | -255 | 1.569 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.500 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 722 | -174 | 1.241 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 567 | -171 | 1.301 | |
HNCO | Isocyanic acid | 4 | A' | 777 | 599 | -178 | 1.297 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 513 | -165 | 1.323 | |
CH3SCH3+ | dimethyl sulfide cation | 7 | A1 | 284 | 228 | -56 | 1.244 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 102 | -70 | 1.689 | |
CHFCl2 | fluorodichloromethane | 5 | A' | 458 | 368 | -91 | 1.247 | |
CCl2O | Phosgene | 2 | A1 | 567 | 426 | -141 | 1.331 | |
CCl2O | Phosgene | 5 | B2 | 849 | 671 | -178 | 1.265 | |
CHF2Cl | difluorochloromethane | 6 | A' | 413 | 333 | -80 | 1.241 | |
CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 420 | -115 | 1.274 | |
CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 369 | -89 | 1.241 | |
CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 358 | -88 | 1.247 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 378 | -98 | 1.260 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 366 | -92 | 1.251 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 204 | -72 | 1.352 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 101 | -35 | 1.341 |
C10H8 | naphthalene | 27 | B2g | 770 | 614 | -156 | 1.253 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.243 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 417 | -1025 | 3.460 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 806 | -555 | 1.688 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2928 | 1467 | 0.499 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2990 | 2026 | 0.322 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 183 | -2777 | 16.190 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 226 | -2734 | 13.070 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 597 | -849 | 2.422 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 659 | -785 | 2.193 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 1007 | -277 | 1.276 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1498 | 772 | 0.485 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1502 | 872 | 0.420 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3029 | 2778 | 0.083 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3038 | 2836 | 0.066 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 104 | -2906 | 28.965 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 755 | -2255 | 3.985 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 930 | -329 | 1.354 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3089 | 2326 | 0.247 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3112 | 2989 | 0.040 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 302 | -76 | 1.250 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 90 | -98 | 2.091 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 74 | 47 | 0.365 |
CH2ClCHO | chloroacetaldehyde | 9 | A' | 695 | 557 | -138 | 1.248 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.395 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 190 | 63 | 0.667 |
CH3OCHO | methyl formate | 11 | A' | 767 | 606 | -161 | 1.266 | |
CH3OCHO | methyl formate | 17 | torsion | A" | 332 | 169 | -163 | 1.961 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 30 | -100 | 4.267 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -11 | -71 | -5.246 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 116 | -138 | 2.183 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 703 | -222 | 1.317 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 415 | -468 | 2.130 | |
COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 403 | -98 | 1.242 | |
CBrCl2F | bromodichlorofluoromethane | 3 | A' | 502 | 397 | -105 | 1.265 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 72 | 24 | 0.664 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 97 | -143 | 2.466 |
C4H2 | Diacetylene | 7 | Πg | 482 | -641 | -1123 | -0.752 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 129 | -102 | 1.784 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 978 | -413 | 1.422 | |
Cl2CS | Thiophosgene | 2 | A1 | 505 | 399 | -106 | 1.266 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3392 | 792 | 0.767 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.262 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 633 | -182 | 1.287 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 107 | -55 | 1.513 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 290 | -81 | 1.281 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 809 | -209 | 1.258 | |
C3H6O | Oxetane | 18 | B1 | 90 | 67 | -22 | 1.333 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 929 | -299 | 1.322 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 930 | -324 | 1.349 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 458 | 234 | 0.489 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -96 | -230 | -1.402 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 723 | -2356 | 4.258 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 297 | 160 | 0.461 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.295 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.295 |
CH2FCl | fluorochloromethane | 5 | A' | 760 | 608 | -152 | 1.250 | |
CH2FCl | fluorochloromethane | 6 | A' | 385 | 311 | -74 | 1.240 | |
CHFClBr | fluorochlorobromomethane | 7 | A | 427 | 344 | -83 | 1.241 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 178 | -81 | 1.455 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 228 | -67 | 1.292 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 92 | -94 | 2.031 |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 388 | -121 | 1.313 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 185 | -55 | 1.297 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 73 | -44 | 1.595 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 217 | -57 | 1.265 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 81 | -27 | 1.340 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 800 | -196 | 1.245 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -135 | -585 | -3.331 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 523 | 186 | 0.644 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -92 | -287 | -2.126 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 454 | 197 | 0.565 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 361 | -90 | 1.250 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 333 | -85 | 1.256 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 225 | 81 | 0.640 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 338 | -118 | 1.350 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.534 | |
CCl2 | dichloromethylene | 1 | A1 | 730 | 542 | -188 | 1.347 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 250 | -85 | 1.342 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 540 | -218 | 1.403 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 580 | -173 | 1.298 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 324 | -123 | 1.379 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 504 | -243 | 1.483 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 725 | -194 | 1.268 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 457 | -193 | 1.422 | |
HCCl | Chloromethylene | 3 | A' | 812 | 568 | -243 | 1.428 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 437 | -170 | 1.388 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 466 | -150 | 1.321 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 394 | -131 | 1.331 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 259 | -88 | 1.341 | |
COHCl | Formyl chloride | 4 | A' | 739 | 593 | -146 | 1.247 | |
COHCl | Formyl chloride | 5 | A' | 457 | 361 | -96 | 1.266 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 422 | 188 | 0.554 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 889 | -247 | 1.278 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 129 | -135 | 2.048 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 93 | -265 | 3.854 |
HCCN | cyanomethylene | 5 | Π | 129 | -301 | -430 | -0.428 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1359 | -441 | 1.325 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 992 | -277 | 1.279 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 397 | -147 | 1.371 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 278 | -107 | 1.383 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 277 | -111 | 1.401 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 353 | -186 | 1.526 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1118 | -384 | 1.343 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 394 | -159 | 1.405 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 300 | -244 | 1.814 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 261 | -69 | 1.263 | |
CS | carbon monosulfide | 1 | Σ | 1272 | 1013 | -260 | 1.256 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 617 | -161 | 1.261 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 390 | -143 | 1.365 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 327 | -166 | 1.510 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 243 | -75 | 1.310 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 290 | -139 | 1.478 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 713 | -189 | 1.264 | |
CHCl2+ | dichloromethyl cation | 2 | A1 | 860 | 659 | -201 | 1.305 | |
CHCl2+ | dichloromethyl cation | 6 | B2 | 1044 | 836 | -208 | 1.249 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 441 | -132 | 1.299 | |
CCl | carbon monochloride | 1 | Σ | 866 | 575 | -292 | 1.507 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 621 | -544 | 1.876 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 550 | -170 | 1.310 | |
SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 424 | -103 | 1.244 | |
CBr2 | dibromomethylene | 1 | A1 | 598 | 480 | -118 | 1.245 | |
CH2Cl | chloromethyl radical | 3 | A1 | 827 | 655 | -172 | 1.263 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -313 | -715 | -1.285 | |
CH2Cl+ | chloromethyl cation | 3 | A1 | 1038 | 776 | -261 | 1.337 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 978 | -304 | 1.310 | |
TeO2 | Tellurium Dioxide | 3 | B2 | 853 | 500 | -353 | 1.704 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 832 | -319 | 1.384 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 398 | -120 | 1.300 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 895 | -467 | 1.522 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 759 | -306 | 1.402 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 277 | -221 | 1.795 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 965 | -426 | 1.441 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 379 | -151 | 1.400 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 360 | -106 | 1.294 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 569 | 236 | 0.585 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 1027 | -280 | 1.272 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 768 | -412 | 1.537 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 637 | -401 | 1.630 | |
HClO4 | perchloric acid | 5 | A' | 711 | 377 | -334 | 1.884 | |
HClO4 | perchloric acid | 6 | A' | 569 | 305 | -264 | 1.867 | |
HClO4 | perchloric acid | 7 | A' | 548 | 258 | -290 | 2.126 | |
HClO4 | perchloric acid | 8 | A' | 405 | 179 | -226 | 2.257 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 775 | -467 | 1.602 | |
HClO4 | perchloric acid | 10 | A" | 576 | 308 | -268 | 1.868 | |
HClO4 | perchloric acid | 11 | A" | 408 | 207 | -201 | 1.966 | |
HClO4 | perchloric acid | 12 | A" | 191 | -234 | -425 | -0.818 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 658 | -403 | 1.611 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 461 | -254 | 1.550 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 285 | -264 | 1.929 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 792 | -523 | 1.661 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 314 | -275 | 1.875 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 210 | -195 | 1.928 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 66 | -207 | 4.152 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 394 | -1397 | 4.542 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 666 | -166 | 1.249 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 409 | -139 | 1.340 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 263 | -116 | 1.442 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 159 | -65 | 1.407 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 388 | -170 | 1.440 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 360 | -146 | 1.404 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 192 | -96 | 1.499 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 192 | -96 | 1.499 |
HNO3 | Nitric acid | 4 | A' | 1325 | 1064 | -261 | 1.246 | |
HNO3 | Nitric acid | 7 | A' | 579 | 466 | -113 | 1.244 | |
HNO3 | Nitric acid | 8 | A" | 762 | 614 | -148 | 1.242 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 377 | -127 | 1.335 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 176 | -76 | 1.431 | |
PCl3 | Phosphorus trichloride | 3 | E | 482 | 387 | -95 | 1.246 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 134 | -64 | 1.479 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 122 | -249 | 3.047 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1496 | -834 | 1.557 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1220 | -653 | 1.535 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 397 | -158 | 1.398 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1361 | -339 | 1.249 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 929 | -222 | 1.239 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 492 | -358 | 1.726 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 129 | -36 | 1.279 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 361 | -100 | 1.278 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 998 | -337 | 1.338 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 399 | -131 | 1.329 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 271 | -106 | 1.392 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 299 | -93 | 1.311 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 854 | -356 | 1.417 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 136 | -66 | 1.481 |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 511 | -521 | 2.018 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 383 | -524 | 2.368 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 877 | 385 | 0.561 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 130 | -98 | 1.751 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 159 | -48 | 1.303 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 261 | -81 | 1.310 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1198 | -288 | 1.240 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 402 | -160 | 1.399 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 377 | -174 | 1.461 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 358 | -160 | 1.445 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 307 | -102 | 1.333 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 266 | -124 | 1.464 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 206 | -60 | 1.294 | |
KF | Potassium Fluoride | 1 | Σ | 423 | 340 | -83 | 1.244 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1341 | -503 | 1.375 | |
FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1293 | -466 | 1.361 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 108 | -44 | 1.405 |
BrF5 | bromine pentafluoride | 9 | E | 237 | 187 | -50 | 1.266 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 208 | -59 | 1.284 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 44 | -28 | 1.651 | |
PBr3 | Phosphorus tribromide | 1 | A1 | 380 | 298 | -82 | 1.274 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 117 | -45 | 1.383 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 86 | -30 | 1.353 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 198 | -51 | 1.257 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 522 | -230 | 1.440 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 347 | -182 | 1.526 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 209 | -119 | 1.572 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 224 | -104 | 1.464 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 280 | -162 | 1.577 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 293 | -88 | 1.300 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 239 | -57 | 1.240 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 775 | -430 | 1.554 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 398 | -179 | 1.448 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 238 | -170 | 1.711 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 106 | -112 | 2.062 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 145 | -137 | 1.938 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 394 | -192 | 1.488 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 210 | -178 | 1.846 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 901 | -533 | 1.591 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 195 | -167 | 1.859 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 941 | -344 | 1.365 | |
N2O | Nitrous oxide | 3 | Π | 589 | 443 | -146 | 1.329 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 371 | -175 | 1.472 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 357 | -109 | 1.307 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 131 | -71 | 1.543 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 60 | -35 | 1.589 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 159 | -85 | 1.530 | |
SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 401 | -98 | 1.245 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 270 | -79 | 1.293 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 200 | -57 | 1.284 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1050 | -272 | 1.259 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 330 | -151 | 1.457 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 182 | -84 | 1.464 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 422 | -168 | 1.398 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 237 | -96 | 1.404 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 131 | -56 | 1.431 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 337 | -87 | 1.259 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 266 | -128 | 1.478 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 208 | -91 | 1.440 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 422 | -170 | 1.403 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 183 | -90 | 1.494 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 51 | -49 | 1.943 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 178 | -104 | 1.581 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 474 | -316 | 1.665 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 221 | -197 | 1.888 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 568 | -255 | 1.448 | |
NO- | nitric oxide anion | 1 | Σ | 1347 | 1010 | -337 | 1.333 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1449 | -427 | 1.295 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 986 | -332 | 1.337 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 665 | -953 | 2.435 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1092 | -304 | 1.279 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1687 | -675 | 1.400 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 467 | -172 | 1.368 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 501 | -603 | 2.203 | |
NHF2 | difluoramine | 4 | A' | 500 | 401 | -99 | 1.246 | |
S8 | Octasulfur | 1 | A1 | 475 | 352 | -123 | 1.350 | |
S8 | Octasulfur | 2 | A1 | 218 | 144 | -74 | 1.509 | |
S8 | Octasulfur | 4 | B2 | 243 | 166 | -77 | 1.461 | |
S8 | Octasulfur | 5 | E1 | 471 | 352 | -119 | 1.336 | |
S8 | Octasulfur | 6 | E1 | 191 | 130 | -61 | 1.473 | |
S8 | Octasulfur | 7 | E2 | 475 | 367 | -108 | 1.293 | |
S8 | Octasulfur | 8 | E2 | 152 | 106 | -46 | 1.440 | |
S8 | Octasulfur | 9 | E2 | 56 | 42 | -14 | 1.324 | |
S8 | Octasulfur | 10 | E3 | 437 | 353 | -84 | 1.239 | |
S8 | Octasulfur | 11 | E3 | 248 | 165 | -83 | 1.501 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 188 | -77 | 1.411 | |
N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1326 | -506 | 1.382 | |
N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1245 | -407 | 1.327 | |
N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1047 | -258 | 1.246 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 146 | 83 | 0.431 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 379 | -146 | 1.385 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 133 | -75 | 1.565 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 392 | -143 | 1.364 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 401 | -153 | 1.383 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 380 | -145 | 1.381 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 236 | -152 | 1.644 | |
GeS | Germanium monosulfide | 1 | Σ | 576 | 457 | -119 | 1.260 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 917 | -287 | 1.313 | |
NSe | Nitrogen monoselenide | 1 | Σ | 946 | 707 | -239 | 1.338 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 53 | -58 | 2.097 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 132 | -64 | 1.484 | |
C3 | carbon trimer | 3 | Πu | 63 | -177 | -241 | -0.358 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 437 | -174 | 1.397 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 305 | 117 | 0.617 |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 819 | -257 | 1.314 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 695 | -632 | 1.910 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -426 | -749 | -0.759 | |
C4 | Carbon tetramer | 5 | Πu | 160 | -27 | -187 | -5.885 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 611 | -164 | 1.268 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 462 | -138 | 1.300 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 269 | -92 | 1.340 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 342 | -125 | 1.365 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 580 | -237 | 1.410 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 480 | -120 | 1.250 | |
SiS | silicon monosulfide | 1 | Σ | 744 | 573 | -172 | 1.300 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 426 | -168 | 1.396 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 398 | -183 | 1.458 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 167 | -114 | 1.681 | |
S3 | Sulfur trimer | 3 | B2 | 680 | 180 | -500 | 3.775 | |
SeBr | Selenium monobromide | 1 | Σ | 316 | 252 | -64 | 1.254 | |
SeO | Selenium monoxide | 1 | Σ | 906 | 630 | -276 | 1.438 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1307 | -493 | 1.377 | |
ClNO2 | Nitryl chloride | 1 | A1 | 1267 | 1023 | -244 | 1.238 | |
ClNO2 | Nitryl chloride | 5 | B2 | 1684 | 1223 | -461 | 1.377 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 319 | -89 | 1.281 | |
P2H4 | Diphosphine | 6 | A | 437 | 339 | -98 | 1.289 | |
P2H4 | Diphosphine | 7 | A | 169 | 103 | -66 | 1.636 | |
PI3 | Phosphorus triiodide | 1 | A1 | 303 | 235 | -68 | 1.290 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 84 | -27 | 1.317 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 60 | -19 | 1.327 | |
H2S2 | Disulfane | 3 | A | 515 | 382 | -133 | 1.348 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 299 | -118 | 1.396 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 122 | -34 | 1.282 | |
SiH3Br | bromosilane | 3 | A1 | 430 | 343 | -87 | 1.254 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 434 | -117 | 1.269 | |
SiI4 | silicon tetraiodide | 1 | A1 | 168 | 132 | -36 | 1.271 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 376 | -106 | 1.281 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 404 | -118 | 1.291 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 151 | -49 | 1.326 | |
SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 405 | -104 | 1.257 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 319 | -94 | 1.293 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 350 | -265 | 1.756 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 166 | -135 | 1.815 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 117 | -66 | 1.566 |
FSSF | Difluorodisulfane | 6 | B | 320 | 198 | -122 | 1.616 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 188 | -329 | 2.752 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 423 | -137 | 1.324 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 152 | -61 | 1.400 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 166 | -388 | 3.337 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 196 | -95 | 1.484 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 261 | -263 | 2.011 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 141 | -77 | 1.541 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 131 | -85 | 1.646 | |
XeF4 | Xenon tetrafluoride | 6 | Eu | 586 | 455 | -131 | 1.288 | |
SiS2 | Silicon disulfide | 1 | Σg | 514 | 406 | -108 | 1.267 | |
NH2- | amino anion | 1 | A1 | 3122 | 2498 | -623 | 1.250 | |
NH2- | amino anion | 3 | B2 | 3190 | 2534 | -656 | 1.259 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1158 | -365 | 1.315 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1506 | -677 | 1.449 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2085 | 484 | 0.768 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 472 | -131 | 1.278 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 277 | -127 | 1.458 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 363 | -141 | 1.387 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 426 | -167 | 1.391 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 304 | -137 | 1.449 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 164 | -109 | 1.663 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 678 | -460 | 1.680 | |
HSSSH | trisulfane | 3 | A | 480 | 364 | -116 | 1.317 | |
HSSSH | trisulfane | 8 | B | 480 | 372 | -108 | 1.290 | |
HSSSH | trisulfane | 3 | A' | 480 | 364 | -116 | 1.320 | |
HSSSH | trisulfane | 5 | A' | 240 | 141 | -99 | 1.699 | |
HSSSH | trisulfane | 8 | A" | 480 | 373 | -107 | 1.287 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 337 | -103 | 1.306 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 399 | -124 | 1.310 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 403 | -128 | 1.317 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 534 | -148 | 1.277 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 275 | -680 | 3.475 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 308 | -97 | 1.315 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 336 | -82 | 1.245 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1191 | -310 | 1.261 | |
SeCl2 | Selenium Dichloride | 1 | A1 | 415 | 324 | -91 | 1.280 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 112 | -41 | 1.366 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 391 | -205 | 1.524 | |
ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1266 | -471 | 1.372 | |
ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1041 | -252 | 1.242 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 91 | -33 | 1.367 |
IO | Iodine monoxide | 1 | Σ | 681 | 521 | -161 | 1.308 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 324 | -97 | 1.299 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 370 | -163 | 1.440 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 639 | -204 | 1.319 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 413 | -164 | 1.397 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 576 | -140 | 1.242 | |
CSe | Carbon monoselenide | 1 | Σ | 1026 | 818 | -207 | 1.253 | |
CHBr | bromomethylene | 3 | A' | 676 | 539 | -138 | 1.256 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 380 | -167 | 1.438 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 332 | -107 | 1.321 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 556 | -229 | 1.412 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 254 | -305 | 2.199 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 426 | -236 | 1.554 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 933 | -439 | 1.470 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 352 | -220 | 1.624 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 248 | 116 | 0.532 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 624 | 384 | 0.385 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.339 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 441 | -159 | 1.360 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1101 | -308 | 1.280 | |
BBr | Boron monobromide | 1 | Σ | 677 | 502 | -175 | 1.350 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 293 | -166 | 1.567 | |
BCl | boron monochloride | 1 | Σ | 829 | 603 | -226 | 1.374 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 919 | -248 | 1.270 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 524 | -155 | 1.295 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 227 | -153 | 1.677 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 514 | -286 | 1.557 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 205 | -108 | 1.526 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 485 | -363 | 1.748 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 229 | -263 | 2.150 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 511 | -144 | 1.283 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 78 | -27 | 1.354 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 507 | -213 | 1.421 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 681 | -232 | 1.340 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 497 | -135 | 1.272 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 517 | -139 | 1.269 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | -711 | -1501 | -1.111 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 274 | -200 | 1.730 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 201 | -174 | 1.864 | |
H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3580 | 402 | 0.888 | |
H2NN | Isodiazene | 3 | A1 | 1574 | 1270 | -304 | 1.239 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 284 | 236 | 0.169 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 328 | -212 | 1.645 | |
C5H6 | Propellane | 9 | A2" | 615 | 479 | -136 | 1.285 | |
BrONO2 | Bromine nitrate | 1 | A' | 1714 | 1257 | -457 | 1.364 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 610 | 295 | 0.517 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 229 | -260 | 2.136 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2976 | 768 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2159 | 538 | 0.751 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 853 | -310 | 1.363 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 575 | -177 | 1.307 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 417 | -375 | 1.898 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1348 | -521 | 1.386 | |
ONNO | NO dimer | 2 | A1 | 239 | 437 | 197 | 0.548 | |
ONNO | NO dimer | 3 | A1 | 135 | 305 | 170 | 0.441 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 197 | 80 | 0.594 |
ONNO | NO dimer | 5 | B2 | 1789 | 1255 | -535 | 1.426 | |
ONNO | NO dimer | 6 | B2 | 429 | 646 | 217 | 0.664 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1296 | -489 | 1.377 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 463 | 247 | 0.467 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 225 | -245 | 2.090 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 186 | 86 | 0.536 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 390 | -162 | 1.417 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 181 | -96 | 1.529 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1321 | -394 | 1.299 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1324 | -399 | 1.301 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1343 | -397 | 1.296 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 104 | -36 | 1.353 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1286 | -412 | 1.320 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 579 | 199 | 0.656 |