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
BLYP/6-311G*
Calculated values were scaled by 0.9975.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.623 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 189 | -51 | 1.272 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 102 | -35 | 1.339 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 102 | -24 | 1.231 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 349 | 149 | 0.572 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 558 | -114 | 1.204 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 269 | -57 | 1.213 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.311 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -567 | -651 | -0.148 |
C2H2 | Acetylene | 4 | Πg | 612 | 464 | -148 | 1.320 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 444 | -260 | 1.585 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 109 | -176 | 2.603 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 700 | -196 | 1.280 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 492 | -246 | 1.499 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 169 | -120 | 1.709 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 106 | -66 | 1.622 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 135 | -31 | 1.234 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 50 | -18 | 1.361 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 214 | -62 | 1.287 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 51 | -15 | 1.295 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.259 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.248 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 110 | -23 | 1.204 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.498 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 812 | -339 | 1.418 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2941 | 1480 | 0.497 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3000 | 2729 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.651 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 60 | 33 | 0.449 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 168 | 109 | 0.351 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 101 | -29 | 1.292 |
C5H12 | Pentane | 23 | A2 | 131 | 109 | -22 | 1.206 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 160 | -33 | 1.203 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.676 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 128 | -126 | 1.988 |
C2H2N2O | Furazan | 15 | B2 | 888 | 678 | -210 | 1.310 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 159 | -95 | 1.601 | |
CH2NN | diazomethane | 6 | B1 | 406 | 317 | -89 | 1.280 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 57 | -18 | 1.310 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 594 | -125 | 1.211 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 495 | -119 | 1.240 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 101 | -139 | 2.375 |
C4H2 | Diacetylene | 8 | Πu | 630 | 523 | -107 | 1.205 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 973 | -418 | 1.430 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 668 | -148 | 1.222 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3480 | 880 | 0.747 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.265 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 797 | -187 | 1.235 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.308 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 960 | -268 | 1.279 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -254 | -479 | -0.881 |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 550 | -122 | 1.222 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 649 | -2430 | 4.746 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 296 | 159 | 0.463 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 238 | -57 | 1.237 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 260 | -66 | 1.252 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 203 | -56 | 1.275 | |
CCl3I | trichloroiodomethane | 3 | A1 | 224 | 183 | -41 | 1.227 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 188 | -39 | 1.208 | |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 481 | -146 | 1.303 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 129 | -57 | 1.447 |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 97 | -20 | 1.205 |
C6H6 | Benzvalene | 10 | A1 | 996 | 733 | -263 | 1.360 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -178 | -628 | -2.522 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 255 | -82 | 1.324 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 925 | -238 | 1.257 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 615 | -294 | 1.478 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 23 | -40 | 2.776 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 565 | -155 | 1.275 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 340 | -115 | 1.336 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 262 | -88 | 1.336 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.688 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.316 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 615 | -143 | 1.232 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 552 | -195 | 1.353 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 475 | -131 | 1.276 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 128 | -46 | 1.355 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 621 | -152 | 1.245 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 433 | -92 | 1.212 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 464 | 230 | 0.504 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 277 | -57 | 1.207 | |
HCCN | cyanomethylene | 5 | Π | 129 | -248 | -376 | -0.521 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 696 | -152 | 1.218 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 314 | -71 | 1.224 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 322 | -66 | 1.204 | |
C3H3 | Propargyl radical | 7 | B1 | 490 | 398 | -92 | 1.231 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 543 | -117 | 1.216 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 268 | -92 | 1.343 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -99 | -501 | -4.055 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 216 | -117 | 1.540 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 853 | -185 | 1.217 | |
HClO4 | perchloric acid | 5 | A' | 711 | 581 | -130 | 1.224 | |
HClO4 | perchloric acid | 6 | A' | 569 | 464 | -105 | 1.226 | |
HClO4 | perchloric acid | 7 | A' | 548 | 417 | -131 | 1.315 | |
HClO4 | perchloric acid | 8 | A' | 405 | 320 | -85 | 1.265 | |
HClO4 | perchloric acid | 10 | A" | 576 | 466 | -110 | 1.236 | |
HClO4 | perchloric acid | 11 | A" | 408 | 327 | -81 | 1.249 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 863 | -198 | 1.230 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 421 | -128 | 1.303 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 1073 | -242 | 1.225 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 471 | -118 | 1.251 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 303 | -102 | 1.335 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1087 | -704 | 1.648 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 680 | -151 | 1.222 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 279 | -65 | 1.232 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 146 | -48 | 1.327 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 370 | -85 | 1.229 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 235 | -49 | 1.209 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 294 | -77 | 1.264 |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 434 | -96 | 1.222 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 286 | -92 | 1.323 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 619 | -128 | 1.206 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 417 | -115 | 1.277 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 176 | -52 | 1.296 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 712 | -152 | 1.214 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 277 | -76 | 1.275 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 589 | -121 | 1.206 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 251 | -67 | 1.267 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 219 | -57 | 1.262 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 583 | -124 | 1.213 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 332 | -73 | 1.219 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 164 | -78 | 1.474 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 263 | -87 | 1.332 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 677 | -146 | 1.216 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 454 | -97 | 1.214 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 324 | -66 | 1.205 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 378 | -77 | 1.203 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 247 | -56 | 1.228 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 270 | -99 | 1.369 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 253 | -59 | 1.231 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 308 | -107 | 1.346 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 193 | -44 | 1.229 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 11 | -61 | 6.631 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 580 | -172 | 1.297 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 200 | -128 | 1.638 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 302 | -140 | 1.463 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 476 | -210 | 1.442 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 309 | -99 | 1.320 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 170 | -48 | 1.285 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 233 | -49 | 1.209 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 298 | -90 | 1.304 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 414 | -202 | 1.489 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 236 | -152 | 1.642 | |
BrOCl | Bromine hypochlorite | 1 | A' | 676 | 534 | -142 | 1.266 | |
BrOCl | Bromine hypochlorite | 2 | A' | 560 | 463 | -96 | 1.207 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 355 | -111 | 1.314 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 342 | -119 | 1.349 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 460 | -182 | 1.396 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 621 | -169 | 1.272 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 287 | -131 | 1.456 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 670 | -153 | 1.229 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 769 | -177 | 1.230 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 368 | -80 | 1.216 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 871 | -239 | 1.274 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 819 | -284 | 1.347 | |
S8 | Octasulfur | 3 | B1 | 411 | 225 | -186 | 1.826 | |
S8 | Octasulfur | 7 | E2 | 475 | 383 | -92 | 1.240 | |
S8 | Octasulfur | 10 | E3 | 437 | 293 | -144 | 1.490 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 177 | -88 | 1.499 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.456 |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 414 | -121 | 1.293 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 519 | -114 | 1.221 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 397 | -157 | 1.394 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 669 | -149 | 1.222 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 397 | -127 | 1.320 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 277 | -110 | 1.397 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 150 | -47 | 1.311 | |
C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 504 | -121 | 1.241 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 228 | -95 | 1.419 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1181 | 431 | 0.635 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 485 | -168 | 1.346 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 325 | -94 | 1.289 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 449 | -145 | 1.323 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 516 | 235 | 0.545 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 65 | -14 | 1.208 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 288 | -73 | 1.255 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 186 | -64 | 1.347 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 322 | -87 | 1.269 | |
FSSF | Difluorodisulfane | 1 | A | 717 | 585 | -132 | 1.226 | |
FSSF | Difluorodisulfane | 5 | B | 681 | 559 | -122 | 1.219 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 193 | -42 | 1.216 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 575 | -131 | 1.227 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 312 | -92 | 1.293 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 413 | -91 | 1.219 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 478 | -114 | 1.239 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 361 | -80 | 1.221 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 218 | -55 | 1.254 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 287 | -68 | 1.237 | |
HSSSH | trisulfane | 8 | B | 480 | 374 | -106 | 1.283 | |
HSSSH | trisulfane | 5 | A' | 240 | 182 | -58 | 1.320 | |
HSSSH | trisulfane | 8 | A" | 480 | 375 | -105 | 1.279 | |
HOClO | Chlorous acid | 4 | A | 592 | 487 | -104 | 1.214 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 723 | -231 | 1.319 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 346 | -72 | 1.210 | |
Br3- | tribromide anion | 2 | Σu | 214 | 177 | -37 | 1.210 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 207 | -67 | 1.323 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 613 | -196 | 1.320 | |
HBNH | Boranimine | 5 | Π | 461 | 378 | -83 | 1.220 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 660 | -167 | 1.252 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.455 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 216 | -343 | 2.583 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.635 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 346 | 110 | 0.682 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 255 | -72 | 1.284 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 611 | 371 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.324 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1063 | -346 | 1.325 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 266 | -226 | 1.847 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 470 | -159 | 1.339 | |
H2OH2O | water dimer | 6 | A' | 311 | 457 | 146 | 0.681 | |
H2OH2O | water dimer | 7 | A' | 143 | 222 | 79 | 0.645 | |
H2OH2O | water dimer | 11 | A" | 108 | 201 | 93 | 0.537 | |
H2OH2O | water dimer | 12 | A" | 88 | -113 | -201 | -0.782 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 234 | -142 | 1.606 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 556 | -138 | 1.247 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 345 | -137 | 1.395 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 215 | -104 | 1.486 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 150 | -74 | 1.494 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 388 | -111 | 1.285 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 277 | -135 | 1.485 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 384 | -156 | 1.405 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 336 | -114 | 1.338 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 446 | -118 | 1.264 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 357 | -76 | 1.212 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 358 | -87 | 1.243 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.528 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 294 | -195 | 1.665 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2970 | 762 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2187 | 566 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 338 | -152 | 1.448 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.587 | |
ONNO | NO dimer | 2 | A1 | 239 | 379 | 140 | 0.632 | |
ONNO | NO dimer | 3 | A1 | 135 | 265 | 131 | 0.507 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.494 |
ONNO | NO dimer | 6 | B2 | 429 | 639 | 209 | 0.672 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 328 | -75 | 1.227 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 298 | -79 | 1.264 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 456 | -96 | 1.210 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 230 | -47 | 1.206 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 313 | -93 | 1.299 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 142 | -128 | 1.900 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 339 | -79 | 1.233 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 169 | -43 | 1.253 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1054 | -242 | 1.230 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 596 | -163 | 1.274 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 408 | -106 | 1.259 |