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
CISD/6-31G
Calculated values were scaled by 0.9378.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 322 | 122 | 0.621 |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 750 | -263 | 1.351 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 334 | -162 | 1.483 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 217 | -77 | 1.352 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 210 | -116 | 1.555 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 266 | -130 | 1.490 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 167 | -95 | 1.569 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 302 | -163 | 1.542 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -198 | -282 | -0.424 |
CH3CCH | propyne | 10 | E | 328 | 239 | -89 | 1.372 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 462 | 173 | 0.625 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 101 | -71 | 1.706 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 85 | -25 | 1.287 |
C10H8 | naphthalene | 27 | B2g | 770 | 521 | -249 | 1.479 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.467 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.408 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2962 | 2691 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 183 | -2777 | 16.217 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 227 | -2733 | 13.031 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 583 | -863 | 2.481 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 663 | -781 | 2.179 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1466 | 740 | 0.495 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1471 | 841 | 0.428 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2989 | 2738 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2993 | 2791 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 104 | -2906 | 29.009 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 748 | -2262 | 4.026 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 939 | -320 | 1.341 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3052 | 2289 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3072 | 2949 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 97 | -91 | 1.933 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 58 | 31 | 0.466 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 126 | 67 | 0.467 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.339 | |
KCN | Potassium cyanide | 3 | A' | 139 | 102 | -37 | 1.368 | |
HOCN | cyanic acid | 5 | A' | 460 | 344 | -116 | 1.338 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 114 | -126 | 2.107 |
C4H2 | Diacetylene | 7 | Πg | 482 | -648 | -1130 | -0.744 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 163 | -68 | 1.418 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 974 | -417 | 1.427 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3489 | 889 | 0.745 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 763 | -221 | 1.290 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 637 | -178 | 1.280 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 59 | -103 | 2.725 | |
C3H6O | Oxetane | 18 | B1 | 90 | 36 | -54 | 2.501 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 940 | -288 | 1.306 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -93 | -154 | -0.659 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 327 | 103 | 0.686 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 187 | -61 | 1.325 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 718 | -2361 | 4.286 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.474 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 174 | -85 | 1.488 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 163 | -287 | 2.758 | |
HCCCN | Cyanoacetylene | 6 | Π | 499 | 275 | -224 | 1.813 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 531 | -192 | 1.362 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 116 | -79 | 1.683 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 449 | 192 | 0.572 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 250 | -100 | 1.399 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 218 | 74 | 0.662 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.322 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 100 | -71 | 1.710 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 569 | -189 | 1.332 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 535 | -212 | 1.396 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 461 | -189 | 1.412 | |
HCCl | Chloromethylene | 3 | A' | 812 | 602 | -210 | 1.348 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 580 | 209 | 0.640 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 469 | -137 | 1.293 |
CNN | Diazocarbene | 3 | Π | 396 | 299 | -97 | 1.323 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 420 | -196 | 1.466 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 352 | -173 | 1.493 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 235 | -112 | 1.475 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 393 | 159 | 0.596 |
HCCN | cyanomethylene | 5 | Π | 129 | -491 | -620 | -0.262 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 872 | -397 | 1.456 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 361 | -183 | 1.506 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 250 | -135 | 1.539 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 239 | -149 | 1.625 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 326 | -213 | 1.655 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 951 | -551 | 1.579 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 357 | -196 | 1.550 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 160 | -384 | 3.406 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 381 | -234 | 1.614 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 321 | -148 | 1.463 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 377 | -162 | 1.428 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 352 | -181 | 1.515 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 319 | -174 | 1.547 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 230 | -88 | 1.383 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 294 | -135 | 1.458 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 522 | -198 | 1.379 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 500 | -160 | 1.319 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -176 | -578 | -2.283 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 514 | -204 | 1.397 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 897 | -255 | 1.284 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 389 | -128 | 1.329 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1046 | -316 | 1.302 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 762 | -303 | 1.398 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 276 | -222 | 1.806 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 973 | -418 | 1.430 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 342 | -188 | 1.551 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 353 | -112 | 1.318 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 585 | -595 | 2.016 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 551 | -487 | 1.885 | |
HClO4 | perchloric acid | 5 | A' | 711 | 434 | -277 | 1.638 | |
HClO4 | perchloric acid | 6 | A' | 569 | 265 | -304 | 2.150 | |
HClO4 | perchloric acid | 7 | A' | 548 | 249 | -299 | 2.198 | |
HClO4 | perchloric acid | 8 | A' | 405 | 204 | -201 | 1.987 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 567 | -675 | 2.189 | |
HClO4 | perchloric acid | 10 | A" | 576 | 288 | -288 | 2.002 | |
HClO4 | perchloric acid | 11 | A" | 408 | 211 | -197 | 1.937 | |
HClO4 | perchloric acid | 12 | A" | 191 | -144 | -335 | -1.329 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2354 | 563 | 0.761 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 711 | -239 | 1.336 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 943 | -308 | 1.327 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 362 | -130 | 1.357 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 246 | -98 | 1.398 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 128 | -66 | 1.520 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 201 | -83 | 1.416 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 118 | -253 | 3.152 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 393 | -161 | 1.409 | |
HN3 | hydrogen azide | 6 | A" | 607 | 461 | -146 | 1.318 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2320 | 470 | 0.797 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 581 | -269 | 1.464 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 115 | -50 | 1.432 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 990 | -345 | 1.349 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 385 | -146 | 1.379 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 262 | -116 | 1.443 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 273 | -119 | 1.437 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 848 | -362 | 1.427 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 560 | -472 | 1.842 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 416 | -491 | 2.179 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 872 | 380 | 0.565 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 410 | -122 | 1.298 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 104 | -124 | 2.199 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 319 | 112 | 0.648 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 248 | -80 | 1.321 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 237 | -91 | 1.387 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 329 | -113 | 1.342 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 615 | -215 | 1.350 | |
GeCl | Germanium monochloride | 1 | Σ | 403 | 313 | -90 | 1.287 | |
N2O | Nitrous oxide | 3 | Π | 589 | 353 | -236 | 1.670 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 499 | -291 | 1.582 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 226 | -192 | 1.851 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 608 | -215 | 1.353 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 664 | -282 | 1.424 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 281 | -166 | 1.592 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 700 | -410 | 1.587 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 393 | -246 | 1.626 | |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 394 | -131 | 1.333 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 146 | -62 | 1.424 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 401 | -134 | 1.336 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 353 | -200 | 1.567 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 348 | -177 | 1.508 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 223 | -165 | 1.740 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 57 | -52 | 1.906 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -260 | -456 | -0.757 | |
C3 | carbon trimer | 3 | Πu | 63 | -111 | -175 | -0.569 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1577 | 577 | 0.634 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -390 | -713 | -0.829 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 78 | -82 | 2.044 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 612 | -205 | 1.335 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -304 | -898 | -1.955 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 464 | 183 | 0.605 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 312 | -647 | 3.074 | |
H2S2 | Disulfane | 3 | A | 515 | 389 | -125 | 1.323 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 313 | -104 | 1.332 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 103 | -53 | 1.516 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 370 | -108 | 1.292 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 414 | -201 | 1.485 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 195 | -106 | 1.541 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 123 | -60 | 1.487 |
FSSF | Difluorodisulfane | 6 | B | 320 | 233 | -87 | 1.373 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 323 | -126 | 1.388 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 169 | -66 | 1.393 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 454 | -149 | 1.327 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 307 | -97 | 1.315 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 336 | -168 | 1.499 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 395 | -198 | 1.501 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 293 | -147 | 1.502 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 181 | -92 | 1.505 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 262 | -93 | 1.355 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 841 | -303 | 1.360 | |
HSSSH | trisulfane | 5 | A' | 240 | 157 | -83 | 1.532 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 325 | -116 | 1.356 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 284 | -82 | 1.289 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 402 | -120 | 1.299 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 403 | -129 | 1.319 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 469 | -213 | 1.455 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 498 | -456 | 1.915 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 474 | -159 | 1.335 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 311 | -94 | 1.301 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 449 | -147 | 1.328 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 94 | -29 | 1.313 |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 647 | -195 | 1.302 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 557 | -159 | 1.285 | |
CHBr | bromomethylene | 3 | A' | 676 | 508 | -168 | 1.330 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 310 | -129 | 1.416 | |
CH2CS | Thioketene | 6 | B1 | 414 | 323 | -91 | 1.281 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 533 | -252 | 1.473 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 226 | -333 | 2.469 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 423 | -239 | 1.566 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1061 | -311 | 1.293 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 364 | -208 | 1.573 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 621 | 381 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.347 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 426 | -174 | 1.407 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1082 | -327 | 1.302 | |
BBr | Boron monobromide | 1 | Σ | 677 | 519 | -159 | 1.306 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 296 | -162 | 1.548 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 285 | -95 | 1.332 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 239 | -253 | 2.058 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 365 | -290 | 1.793 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 552 | -168 | 1.305 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 314 | -160 | 1.508 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 231 | -144 | 1.623 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 13 | -35 | 3.717 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 614 | -608 | 1.992 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 323 | -159 | 1.493 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 242 | -77 | 1.318 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 140 | -84 | 1.597 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 342 | -157 | 1.458 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 294 | -118 | 1.400 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 350 | -190 | 1.542 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 613 | 298 | 0.514 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 350 | -139 | 1.395 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2976 | 768 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2193 | 572 | 0.739 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 713 | -449 | 1.630 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 545 | -363 | 1.665 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 473 | -279 | 1.589 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 452 | -1075 | 3.376 | |
ONNO | NO dimer | 1 | A1 | 1868 | 403 | -1465 | 4.637 | |
ONNO | NO dimer | 5 | B2 | 1789 | 681 | -1108 | 2.627 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 512 | -187 | 1.366 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 188 | 88 | 0.532 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 416 | -136 | 1.327 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 195 | -82 | 1.422 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 161 | -51 | 1.314 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 816 | -481 | 1.589 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 771 | -326 | 1.423 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 373 | -165 | 1.444 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 849 | -353 | 1.416 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 787 | -223 | 1.283 |