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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
PBEPBEultrafine/3-21G
Calculated values were scaled by 0.9909.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 390 | 190 | 0.513 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 506 | -166 | 1.328 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 292 | -90 | 1.306 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 242 | -66 | 1.270 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 515 | -180 | 1.348 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 228 | -105 | 1.458 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 521 | -182 | 1.349 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 383 | -113 | 1.296 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 229 | -65 | 1.284 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 188 | -138 | 1.739 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 263 | -133 | 1.505 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 154 | -108 | 1.697 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 576 | -195 | 1.339 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 297 | -168 | 1.563 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1515 | 755 | 0.502 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 460 | -244 | 1.530 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.505 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 716 | -180 | 1.252 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 548 | -190 | 1.346 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 75 | -97 | 2.281 | |
CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 371 | -87 | 1.233 | |
CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 266 | -56 | 1.212 | |
CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 723 | -179 | 1.247 | |
CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 356 | -81 | 1.227 | |
CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 358 | -88 | 1.245 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 369 | -107 | 1.291 | |
CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 286 | -64 | 1.222 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.242 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 417 | -1025 | 3.454 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.401 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2949 | 1488 | 0.495 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3023 | 2059 | 0.319 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 103 | -22 | 1.213 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 296 | -81 | 1.274 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -85 | 1.829 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 193 | 66 | 0.657 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 232 | -57 | 1.246 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -6 | -66 | -9.433 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 104 | -31 | 1.292 |
C2H2N2O | Furazan | 15 | B2 | 888 | 661 | -227 | 1.343 | |
CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 796 | -173 | 1.217 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 726 | -199 | 1.273 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 549 | -169 | 1.307 | |
N2H4 | Hydrazine | 6 | A | 780 | 591 | -189 | 1.320 | |
CBr2ClF | dibromochlorofluoromethane | 2 | A' | 806 | 650 | -156 | 1.240 | |
CBrCl2F | bromodichlorofluoromethane | 3 | A' | 502 | 414 | -88 | 1.214 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 660 | -178 | 1.269 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 17 | A | 247 | 201 | -46 | 1.230 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1004 | -387 | 1.386 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 781 | 278 | 0.644 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 134 | -31 | 1.232 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 833 | -185 | 1.222 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 947 | -281 | 1.296 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 152 | 91 | 0.401 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 508 | 284 | 0.441 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 704 | -2375 | 4.372 | |
CHFClBr | fluorochlorobromomethane | 5 | A | 788 | 634 | -153 | 1.242 | |
CHFClBr | fluorochlorobromomethane | 7 | A | 427 | 352 | -75 | 1.213 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 183 | -76 | 1.414 | |
CBr3Cl | tribromochloromethane | 1 | A1 | 747 | 605 | -142 | 1.234 | |
CBr2Cl2 | dibromodichloromethane | 8 | B2 | 768 | 618 | -150 | 1.243 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 215 | -80 | 1.374 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 771 | -225 | 1.292 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -121 | -571 | -3.725 | |
CH3NO | nitrosomethane | 7 | A' | 842 | 689 | -153 | 1.222 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 525 | 188 | 0.642 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 549 | -173 | 1.316 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -76 | -272 | -2.571 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 394 | 138 | 0.651 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 264 | -86 | 1.328 | |
CHFClI | fluorochloroiodomethane | 5 | A | 764 | 606 | -158 | 1.260 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 339 | -79 | 1.232 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 613 | -140 | 1.228 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 332 | -115 | 1.347 | |
CF2Cl | difluorochloromethyl radical | 2 | A' | 761 | 620 | -141 | 1.227 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 524 | -223 | 1.425 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 700 | -219 | 1.313 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 494 | -156 | 1.316 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 297 | -74 | 1.249 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 479 | -127 | 1.265 |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 608 | -166 | 1.273 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 405 | -211 | 1.521 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 339 | -186 | 1.550 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 216 | -131 | 1.607 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 431 | 197 | 0.543 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 461 | -109 | 1.237 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 228 | -106 | 1.465 | |
HCCN | cyanomethylene | 4 | Π | 383 | 600 | 217 | 0.638 | |
HCCN | cyanomethylene | 5 | Π | 129 | 355 | 226 | 0.363 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 501 | -114 | 1.229 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 333 | -136 | 1.409 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 594 | -184 | 1.309 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 514 | -175 | 1.340 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 382 | -151 | 1.395 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 314 | -179 | 1.569 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 228 | -90 | 1.397 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 270 | -159 | 1.588 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 3125 | -445 | 1.142 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 726 | -176 | 1.243 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -178 | -580 | -2.257 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 1051 | -231 | 1.220 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 895 | -257 | 1.287 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 403 | -115 | 1.286 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1035 | -327 | 1.316 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 808 | -257 | 1.319 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 303 | -195 | 1.644 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1073 | -318 | 1.296 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 387 | -143 | 1.371 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 440 | -135 | 1.307 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 408 | -125 | 1.307 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 378 | -142 | 1.376 | |
HF | Hydrogen fluoride | 1 | Σ | 3961 | 3485 | -476 | 1.137 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 754 | -196 | 1.260 |
HNO3 | Nitric acid | 7 | A' | 579 | 460 | -119 | 1.260 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 67 | -304 | 5.510 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 449 | -105 | 1.235 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 496 | -151 | 1.305 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 361 | -131 | 1.361 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 719 | -172 | 1.240 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 362 | -170 | 1.471 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 126 | -102 | 1.813 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 313 | -99 | 1.315 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 230 | -123 | 1.534 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 360 | -115 | 1.319 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 245 | -73 | 1.300 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 218 | -58 | 1.267 | |
IF5 | pentafluoroiodine | 8 | E | 324 | 262 | -62 | 1.235 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 148 | -41 | 1.277 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 328 | -109 | 1.331 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 297 | -108 | 1.365 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 178 | -86 | 1.480 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 233 | -64 | 1.272 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1454 | -390 | 1.268 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 41 | -31 | 1.776 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 203 | -46 | 1.228 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 533 | -219 | 1.411 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 94 | -234 | 3.488 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 260 | -68 | 1.262 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 220 | -222 | 2.012 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 279 | -70 | 1.253 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.290 | |
SbCl3 | Antimony Trichloride | 2 | A1 | 153 | 121 | -32 | 1.262 | |
SbCl3 | Antimony Trichloride | 4 | E | 122 | 99 | -23 | 1.228 | |
O3 | Ozone | 2 | A1 | 705 | 538 | -167 | 1.310 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 535 | -255 | 1.477 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 250 | -168 | 1.670 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 632 | -191 | 1.302 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 658 | -287 | 1.436 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 299 | -148 | 1.495 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 709 | -401 | 1.565 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 127 | -33 | 1.259 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1534 | -342 | 1.223 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1068 | -250 | 1.234 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1285 | -333 | 1.259 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 767 | -337 | 1.439 | |
NHF2 | difluoramine | 4 | A' | 500 | 387 | -113 | 1.293 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1040 | -221 | 1.213 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 154 | -111 | 1.723 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 187 | 78 | 0.582 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 105 | -91 | 1.862 | |
C3 | carbon trimer | 3 | Πu | 63 | 48 | -15 | 1.321 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -205 | -528 | -1.575 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 86 | -74 | 1.857 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 526 | -127 | 1.241 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 441 | 160 | 0.637 | |
GaCl3 | Gallium trichloride | 2 | A2" | 143 | 118 | -25 | 1.213 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 87 | -24 | 1.280 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 59 | -20 | 1.330 | |
H2S2 | Disulfane | 3 | A | 515 | 416 | -98 | 1.236 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 331 | -86 | 1.261 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 117 | -39 | 1.330 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 185 | -65 | 1.350 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 316 | -93 | 1.293 | |
SiI4 | silicon tetraiodide | 1 | A1 | 168 | 139 | -29 | 1.212 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 359 | -157 | 1.437 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 438 | -122 | 1.279 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 155 | -58 | 1.372 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 399 | -155 | 1.388 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 204 | -87 | 1.427 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 389 | -135 | 1.347 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 173 | -45 | 1.258 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 120 | -96 | 1.805 | |
XeF4 | Xenon tetrafluoride | 6 | Eu | 586 | 483 | -103 | 1.213 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 277 | -78 | 1.281 | |
HSSSH | trisulfane | 5 | A' | 240 | 144 | -96 | 1.664 | |
HSSSH | trisulfane | 8 | A" | 480 | 379 | -101 | 1.267 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 298 | -68 | 1.227 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 427 | -96 | 1.224 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 436 | -95 | 1.218 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 112 | -41 | 1.368 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1745 | -1204 | 1.690 | |
C2H4O4 | Formic acid dimer | 6 | Ag | 1214 | 878 | -336 | 1.382 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 1947 | -991 | 1.509 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 503 | 235 | 0.533 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 419 | -113 | 1.270 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1234 | -347 | 1.281 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 455 | -122 | 1.267 | |
K2O2 | dipotassium dioxide | 3 | B1u | 433 | 351 | -82 | 1.233 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 681 | -146 | 1.214 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 588 | -197 | 1.335 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 252 | -307 | 2.220 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.657 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 866 | -198 | 1.229 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 376 | 140 | 0.628 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1108 | -264 | 1.238 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 241 | 109 | 0.547 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.341 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.297 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1052 | -357 | 1.340 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 348 | -111 | 1.320 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 931 | -235 | 1.252 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 454 | -225 | 1.494 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 265 | -115 | 1.431 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 229 | -263 | 2.148 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 78 | -27 | 1.342 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 540 | -180 | 1.333 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 720 | -193 | 1.268 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 488 | -144 | 1.295 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 542 | -248 | 1.457 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 299 | -175 | 1.584 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 839 | -383 | 1.457 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 501 | -193 | 1.386 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 257 | -225 | 1.872 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 160 | -159 | 2.000 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 100 | -124 | 2.235 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 286 | -213 | 1.743 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 193 | -219 | 2.138 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 334 | -206 | 1.617 | |
C5H6 | Propellane | 9 | A2" | 615 | 508 | -107 | 1.211 | |
Si2H2 | disilyne | 6 | B2 | 1100 | 908 | -192 | 1.212 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 589 | -139 | 1.236 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2147 | 526 | 0.755 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 312 | -178 | 1.570 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 441 | -351 | 1.796 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1505 | -363 | 1.241 | |
ONNO | NO dimer | 2 | A1 | 239 | 459 | 220 | 0.521 | |
ONNO | NO dimer | 3 | A1 | 135 | 295 | 161 | 0.456 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.517 |
ONNO | NO dimer | 5 | B2 | 1789 | 1381 | -408 | 1.296 | |
ONNO | NO dimer | 6 | B2 | 429 | 657 | 228 | 0.653 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1445 | -340 | 1.235 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 485 | 269 | 0.445 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 232 | -238 | 2.023 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 528 | -171 | 1.325 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 156 | 56 | 0.643 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 947 | -203 | 1.214 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 410 | -142 | 1.345 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 184 | -93 | 1.503 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1347 | -368 | 1.273 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 150 | -120 | 1.798 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1172 | -315 | 1.268 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 903 | -299 | 1.332 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 682 | -328 | 1.481 |