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
MP4=FULL/3-21G
Calculated values were scaled by 0.9788.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 373 | 173 | 0.537 |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 523 | -180 | 1.344 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 399 | -97 | 1.244 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 238 | -56 | 1.234 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 200 | -126 | 1.632 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 276 | -120 | 1.436 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 157 | -105 | 1.664 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 592 | -179 | 1.303 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 314 | -151 | 1.483 | |
C2H2 | Acetylene | 4 | Πg | 612 | 466 | -146 | 1.314 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3502 | 453 | 0.871 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2762 | 962 | 0.652 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 521 | -166 | 1.318 | |
CH3CCH | propyne | 10 | E | 328 | 254 | -74 | 1.293 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 449 | -255 | 1.567 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.492 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 726 | -170 | 1.234 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 569 | -169 | 1.297 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 528 | -150 | 1.283 | |
CH3SCH3+ | dimethyl sulfide cation | 7 | A1 | 284 | 232 | -52 | 1.227 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 100 | -72 | 1.721 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 367 | -91 | 1.249 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.247 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 419 | -1023 | 3.438 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 812 | -549 | 1.676 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2958 | 1497 | 0.494 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3027 | 2063 | 0.319 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 184 | -2776 | 16.128 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 228 | -2732 | 12.995 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 602 | -844 | 2.401 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 661 | -783 | 2.183 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 1013 | -271 | 1.267 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1512 | 786 | 0.480 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1516 | 886 | 0.416 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3055 | 2804 | 0.082 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3064 | 2862 | 0.066 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 107 | -2903 | 28.236 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 761 | -2249 | 3.956 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 936 | -323 | 1.345 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3117 | 2354 | 0.245 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3141 | 3018 | 0.039 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 233 | -56 | 1.238 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -10 | -70 | -6.034 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 522 | -145 | 1.278 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 685 | -203 | 1.296 | |
CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 790 | -179 | 1.226 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 671 | -254 | 1.378 | |
C5H8 | Bicyclo[1.1.1]pentane | 17 | E' | 540 | 840 | 300 | 0.643 | |
CBr2ClF | dibromochlorofluoromethane | 3 | A' | 460 | 365 | -95 | 1.260 | |
CBrCl2F | bromodichlorofluoromethane | 3 | A' | 502 | 389 | -113 | 1.292 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 676 | -162 | 1.240 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -706 | -1188 | -0.683 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 489 | -141 | 1.289 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 95 | -136 | 2.435 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 984 | -407 | 1.413 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1282 | 392 | 0.694 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 679 | -1373 | 3.024 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 538 | -492 | 1.914 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 369 | -212 | 1.576 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 66 | -24 | 1.371 | |
Cl2CS | Thiophosgene | 2 | A1 | 505 | 381 | -124 | 1.326 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 633 | -183 | 1.289 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 803 | -215 | 1.268 | |
C3H6O | Oxetane | 18 | B1 | 90 | 34 | -56 | 2.680 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 924 | -304 | 1.328 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 98 | 37 | 0.626 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -169 | -393 | -1.327 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 725 | -2354 | 4.246 | |
CHFClBr | fluorochlorobromomethane | 7 | A | 427 | 341 | -86 | 1.252 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 180 | -79 | 1.439 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 226 | -69 | 1.306 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1671 | -472 | 1.282 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 798 | -198 | 1.248 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -170 | -620 | -2.646 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 508 | 171 | 0.664 | |
C4H4 | cyclobutadiene | 14 | B2u | 719 | 579 | -140 | 1.243 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 2334 | 899 | 0.615 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 465 | 208 | 0.552 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 577 | -176 | 1.304 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 316 | -131 | 1.413 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 507 | -240 | 1.474 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 710 | -209 | 1.295 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 439 | -211 | 1.482 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1781 | 411 | 0.769 | |
HCCl | Chloromethylene | 3 | A' | 812 | 590 | -222 | 1.376 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 739 | 368 | 0.503 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 423 | -184 | 1.435 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 456 | -160 | 1.350 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 387 | -138 | 1.355 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 253 | -94 | 1.373 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 708 | 226 | 0.680 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 437 | 203 | 0.535 |
HCCN | cyanomethylene | 4 | Π | 383 | 548 | 165 | 0.699 | |
HCCN | cyanomethylene | 5 | Π | 129 | -309 | -438 | -0.418 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 466 | -149 | 1.319 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 272 | -68 | 1.251 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 725 | -177 | 1.244 | |
CHCl2+ | dichloromethyl cation | 2 | A1 | 860 | 699 | -161 | 1.231 | |
SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 427 | -100 | 1.235 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 530 | -130 | 1.245 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -357 | -759 | -1.127 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 893 | -258 | 1.289 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 401 | -116 | 1.290 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 816 | -249 | 1.306 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 305 | -193 | 1.631 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 396 | -134 | 1.337 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2978 | 1187 | 0.601 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 135 | -236 | 2.751 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1884 | -445 | 1.236 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1099 | -457 | 1.416 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 404 | -150 | 1.371 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2949 | 1099 | 0.627 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 527 | -323 | 1.614 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 128 | -37 | 1.287 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 627 | -182 | 1.290 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 398 | -132 | 1.332 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 240 | -138 | 1.573 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 311 | -81 | 1.261 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 429 | -103 | 1.241 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 130 | -98 | 1.759 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 315 | -301 | 1.957 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 214 | -50 | 1.235 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 263 | -79 | 1.300 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 44 | -28 | 1.642 | |
PBr3 | Phosphorus tribromide | 1 | A1 | 380 | 300 | -80 | 1.266 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 117 | -45 | 1.384 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 85 | -31 | 1.362 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 412 | -340 | 1.827 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 250 | -279 | 2.118 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 133 | -195 | 2.461 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 201 | -127 | 1.634 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 239 | -203 | 1.851 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 571 | -259 | 1.454 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 882 | -403 | 1.457 | |
N2O | Nitrous oxide | 3 | Π | 589 | 467 | -122 | 1.261 | |
NCl3 | nitrogen trichloride | 1 | A1 | 538 | 410 | -128 | 1.313 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 259 | -90 | 1.347 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 489 | -153 | 1.314 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 189 | -68 | 1.357 | |
O3 | Ozone | 2 | A1 | 705 | 560 | -145 | 1.260 | |
O3 | Ozone | 3 | B2 | 1042 | 2259 | 1217 | 0.461 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 461 | -329 | 1.715 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 235 | -183 | 1.776 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 612 | -211 | 1.346 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3673 | 1797 | 0.511 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 4409 | 2065 | 0.532 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1845 | 527 | 0.714 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -724 | -1474 | -1.036 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4087 | 2469 | 0.396 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 629 | -768 | 2.220 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 3049 | 687 | 0.775 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 501 | -138 | 1.275 | |
NHF2 | difluoramine | 4 | A' | 500 | 394 | -106 | 1.270 | |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 383 | -142 | 1.372 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 132 | -76 | 1.578 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 393 | -142 | 1.360 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 398 | -156 | 1.391 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 387 | -137 | 1.355 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 253 | -134 | 1.529 | |
GeS | Germanium monosulfide | 1 | Σ | 576 | 396 | -180 | 1.456 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 733 | -471 | 1.643 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2331 | 1329 | 0.430 | |
Li2O | dilithium oxide | 1 | Σg | 779 | 586 | -193 | 1.329 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 57 | -55 | 1.966 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2070 | 1037 | 0.499 | |
C3 | carbon trimer | 3 | Πu | 63 | -69 | -132 | -0.922 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 2391 | 1391 | 0.418 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -218 | -541 | -1.483 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 93 | -67 | 1.715 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 509 | -266 | 1.523 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 411 | -189 | 1.461 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 528 | -125 | 1.236 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 341 | -78 | 1.228 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 427 | 146 | 0.658 | |
NI3 | Nitrogen triiodide | 2 | A1 | 146 | 113 | -33 | 1.297 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 372 | -587 | 2.576 | |
H2S2 | Disulfane | 3 | A | 515 | 390 | -125 | 1.320 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 300 | -118 | 1.392 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 123 | -33 | 1.269 | |
SiH3Br | bromosilane | 3 | A1 | 430 | 348 | -82 | 1.234 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2168 | 1214 | 0.440 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | -425 | -985 | -1.318 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | -54 | -267 | -3.941 | |
XeF4 | Xenon tetrafluoride | 6 | Eu | 586 | -270 | -856 | -2.172 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | -1290 | -1451 | -0.125 | |
SiS2 | Silicon disulfide | 1 | Σg | 514 | 413 | -101 | 1.244 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 762 | 313 | 0.589 | |
KrF2 | Krypton difluoride | 2 | Σu | 593 | -439 | -1032 | -1.349 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | -77 | -312 | -3.061 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1532 | -651 | 1.425 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2121 | 520 | 0.755 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 458 | -247 | 1.539 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 259 | -343 | 2.324 | |
SF5Cl | sulfur chloropentafluoride | 8 | E | 909 | 618 | -291 | 1.472 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 414 | -178 | 1.430 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 295 | -146 | 1.497 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 156 | -117 | 1.754 | |
HSSSH | trisulfane | 3 | A' | 480 | 369 | -111 | 1.299 | |
HSSSH | trisulfane | 5 | A' | 240 | 143 | -97 | 1.683 | |
HSSSH | trisulfane | 8 | A" | 480 | 376 | -104 | 1.275 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 345 | -96 | 1.278 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 286 | -668 | 3.334 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 611 | -609 | 1.997 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 333 | -89 | 1.266 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 392 | -141 | 1.359 | |
N2H2 | (E)-diazene | 3 | Ag | 1529 | 1143 | -386 | 1.338 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 357 | -82 | 1.230 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 565 | -220 | 1.388 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 257 | -302 | 2.175 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 432 | -230 | 1.533 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 349 | 113 | 0.676 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 368 | -204 | 1.554 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 628 | 388 | 0.382 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 776 | -260 | 1.335 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 442 | -158 | 1.357 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1106 | -303 | 1.274 | |
BBr | Boron monobromide | 1 | Σ | 677 | 510 | -167 | 1.328 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 1452 | 475 | 0.673 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 977 | -286 | 1.293 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 197 | -295 | 2.499 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 526 | -129 | 1.246 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 484 | -236 | 1.489 | |
H2OH2O | water dimer | 6 | A' | 311 | 512 | 201 | 0.607 | |
H2OH2O | water dimer | 7 | A' | 143 | 272 | 129 | 0.526 | |
H2OH2O | water dimer | 8 | A' | 103 | 212 | 109 | 0.485 | |
H2OH2O | water dimer | 10 | A" | 523 | 812 | 289 | 0.644 | |
H2OH2O | water dimer | 11 | A" | 108 | 222 | 114 | 0.487 | |
H2OH2O | water dimer | 12 | A" | 88 | 130 | 42 | 0.677 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 203 | -172 | 1.849 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 457 | -601 | 2.317 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 30 | -18 | 1.588 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 329 | -211 | 1.640 | |
NH2NO | Nitrosamide | 4 | A | 1522 | 1221 | -301 | 1.247 | |
C5H6 | Propellane | 9 | A2" | 615 | 476 | -139 | 1.291 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 1001 | -287 | 1.287 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 424 | -140 | 1.331 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 553 | -175 | 1.316 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2994 | 786 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2029 | 408 | 0.799 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 769 | -394 | 1.513 | |
H2COO | Dioxymethyl radical | 5 | A' | 1241 | 1001 | -240 | 1.240 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 678 | -230 | 1.340 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1491 | -556 | 1.373 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 476 | -316 | 1.663 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1186 | -599 | 1.505 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 328 | 112 | 0.658 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 89 | -381 | 5.296 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 232 | -171 | 1.737 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 269 | -108 | 1.404 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 388 | -164 | 1.423 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 181 | -96 | 1.531 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1194 | -521 | 1.436 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 203 | -67 | 1.327 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1190 | -550 | 1.463 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 113 | -27 | 1.234 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1142 | -555 | 1.486 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 551 | -154 | 1.280 |