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
MP2/3-21G
Calculated values were scaled by 0.9545.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 176 | -64 | 1.367 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.359 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 91 | -35 | 1.385 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 365 | 165 | 0.548 |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 229 | -104 | 1.457 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 203 | -123 | 1.608 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 283 | -113 | 1.401 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 171 | -91 | 1.528 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 325 | -140 | 1.432 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -253 | -338 | -0.332 |
C2H2 | Acetylene | 4 | Πg | 612 | 486 | -126 | 1.260 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3848 | 798 | 0.793 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2847 | 1047 | 0.632 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 532 | -155 | 1.290 | |
CH3CCH | propyne | 10 | E | 328 | 235 | -93 | 1.394 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 452 | -252 | 1.557 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.494 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 577 | -161 | 1.280 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 539 | -139 | 1.258 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 106 | -66 | 1.625 | |
CH3COCl | Acetyl Chloride | 9 | A' | 445 | 341 | -104 | 1.303 | |
CCl2O | Phosgene | 2 | A1 | 567 | 422 | -145 | 1.345 | |
CCl2O | Phosgene | 5 | B2 | 849 | 638 | -211 | 1.331 | |
CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 417 | -118 | 1.284 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 375 | -101 | 1.271 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.364 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 68 | -19 | 1.285 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 98 | -38 | 1.394 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 87 | -23 | 1.271 |
C10H8 | naphthalene | 27 | B2g | 770 | 529 | -241 | 1.457 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.262 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.466 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 807 | -554 | 1.686 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2941 | 1480 | 0.497 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3009 | 2045 | 0.320 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 94 | -94 | 2.005 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 76 | 49 | 0.358 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 156 | 97 | 0.377 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 194 | 67 | 0.655 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 88 | -42 | 1.486 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -12 | -72 | -4.854 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 225 | -63 | 1.281 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 527 | -140 | 1.266 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 126 | -128 | 2.015 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 704 | -221 | 1.313 | |
C4H4N2 | Pyridazine | 8 | A1 | 964 | 757 | -207 | 1.273 | |
C2H2N4 | sym-tetrazine | 3 | Ag | 1009 | 797 | -212 | 1.265 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 668 | -215 | 1.322 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 484 | -234 | 1.484 | |
CH2NN | diazomethane | 6 | B1 | 406 | 251 | -155 | 1.620 | |
COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 394 | -107 | 1.272 | |
CBrCl2F | bromodichlorofluoromethane | 3 | A' | 502 | 394 | -108 | 1.274 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 754 | -200 | 1.265 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 70 | 22 | 0.686 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 94 | -146 | 2.556 |
C4H2 | Diacetylene | 7 | Πg | 482 | -706 | -1188 | -0.682 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 497 | -133 | 1.267 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 114 | -117 | 2.020 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 981 | -410 | 1.418 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 61 | -29 | 1.466 | |
Cl2CS | Thiophosgene | 2 | A1 | 505 | 397 | -108 | 1.273 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 647 | -169 | 1.262 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3344 | 744 | 0.777 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 638 | -177 | 1.278 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 110 | -52 | 1.471 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 192 | -179 | 1.937 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 805 | -213 | 1.265 | |
C3H6O | Oxetane | 18 | B1 | 90 | 25 | -64 | 3.541 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 924 | -304 | 1.329 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -100 | -234 | -1.340 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 722 | -2357 | 4.267 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 298 | 161 | 0.459 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.274 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.274 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 182 | -77 | 1.421 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 225 | -70 | 1.310 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 178 | -49 | 1.277 | |
CH3ONO | Methyl nitrite | 5 | A' | 1408 | 1120 | -288 | 1.257 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 398 | -111 | 1.280 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 186 | -54 | 1.287 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 75 | -42 | 1.560 |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 62 | -46 | 1.745 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 789 | -207 | 1.263 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -174 | -624 | -2.587 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 731 | 227 | 0.689 | |
MgO | magnesium oxide | 1 | Σ | 775 | 1197 | 422 | 0.647 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -106 | -302 | -1.841 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 448 | 192 | 0.572 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 357 | -94 | 1.264 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 331 | -87 | 1.261 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 222 | 78 | 0.648 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 335 | -121 | 1.361 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.546 | |
CCl2 | dichloromethylene | 1 | A1 | 730 | 579 | -151 | 1.261 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 266 | -70 | 1.262 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 546 | -212 | 1.388 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 586 | -167 | 1.285 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 331 | -116 | 1.352 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 515 | -232 | 1.451 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 720 | -199 | 1.276 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 448 | -202 | 1.450 | |
CN | Cyano radical | 1 | Σ | 2042 | 2495 | 452 | 0.819 | |
HCCl | Chloromethylene | 3 | A' | 812 | 600 | -211 | 1.352 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 772 | 400 | 0.482 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 405 | -201 | 1.497 |
CNN | Diazocarbene | 3 | Π | 396 | 293 | -103 | 1.353 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 453 | -163 | 1.359 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 384 | -141 | 1.368 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 250 | -97 | 1.388 | |
COHCl | Formyl chloride | 4 | A' | 739 | 571 | -168 | 1.295 | |
COHCl | Formyl chloride | 5 | A' | 457 | 342 | -115 | 1.335 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 712 | 230 | 0.677 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 432 | 198 | 0.542 |
HCO | Formyl radical | 1 | A' | 2434 | 3040 | 605 | 0.801 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 845 | -291 | 1.344 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 120 | -144 | 2.205 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 86 | -272 | 4.187 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 349 | 106 | 0.696 | |
HCCN | cyanomethylene | 4 | Π | 383 | 548 | 165 | 0.699 | |
HCCN | cyanomethylene | 5 | Π | 129 | -393 | -522 | -0.328 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1364 | -436 | 1.320 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 415 | -129 | 1.309 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 272 | -113 | 1.414 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 279 | -109 | 1.391 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 371 | -168 | 1.451 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 405 | -148 | 1.366 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 195 | -349 | 2.791 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 219 | -111 | 1.506 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 458 | -157 | 1.343 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 342 | -128 | 1.373 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 419 | -114 | 1.274 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 353 | -140 | 1.398 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 248 | -70 | 1.280 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 305 | -124 | 1.406 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 256 | -84 | 1.329 | |
CCl | carbon monochloride | 1 | Σ | 866 | 626 | -240 | 1.383 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 901 | -264 | 1.292 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1027 | 324 | 0.685 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -364 | -766 | -1.103 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 270 | -553 | 3.048 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 901 | -251 | 1.278 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 301 | -197 | 1.655 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 407 | -123 | 1.301 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 516 | 183 | 0.646 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 909 | -271 | 1.298 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 782 | -256 | 1.328 | |
HClO4 | perchloric acid | 5 | A' | 711 | 499 | -212 | 1.424 | |
HClO4 | perchloric acid | 6 | A' | 569 | 388 | -181 | 1.467 | |
HClO4 | perchloric acid | 7 | A' | 548 | 338 | -210 | 1.624 | |
HClO4 | perchloric acid | 8 | A' | 405 | 237 | -168 | 1.712 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 917 | -325 | 1.355 | |
HClO4 | perchloric acid | 10 | A" | 576 | 394 | -182 | 1.461 | |
HClO4 | perchloric acid | 11 | A" | 408 | 261 | -147 | 1.563 | |
HClO4 | perchloric acid | 12 | A" | 191 | -205 | -396 | -0.930 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 465 | -250 | 1.538 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 329 | -220 | 1.670 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 986 | -329 | 1.334 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 392 | -197 | 1.501 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 239 | -166 | 1.698 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 34 | -238 | 7.932 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3847 | 2056 | 0.465 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 435 | -114 | 1.261 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 265 | -113 | 1.426 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 147 | -77 | 1.528 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 405 | -153 | 1.377 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 383 | -123 | 1.321 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 170 | -117 | 1.689 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 170 | -117 | 1.689 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 306 | -186 | 1.610 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 215 | -129 | 1.597 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 80 | -114 | 2.422 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 307 | -148 | 1.484 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 195 | -89 | 1.454 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 384 | -120 | 1.311 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 179 | -73 | 1.410 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.467 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 145 | -226 | 2.559 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1763 | -567 | 1.322 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1320 | -413 | 1.313 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 921 | -636 | 1.691 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 672 | -1201 | 2.789 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 428 | -127 | 1.296 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1256 | -444 | 1.354 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 885 | -265 | 1.300 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2934 | 1084 | 0.631 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 520 | -330 | 1.634 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 127 | -38 | 1.299 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 414 | -116 | 1.280 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 267 | -111 | 1.414 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 307 | -85 | 1.278 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 878 | -332 | 1.378 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 135 | -67 | 1.500 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 889 | 275 | 0.691 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 386 | -106 | 1.273 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 127 | -101 | 1.801 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 159 | -48 | 1.300 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 257 | -85 | 1.332 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 421 | -141 | 1.336 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 391 | -160 | 1.410 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 375 | -143 | 1.380 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 302 | -107 | 1.355 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 270 | -120 | 1.446 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 186 | -80 | 1.432 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1212 | -632 | 1.522 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 114 | -39 | 1.339 |
BrF5 | bromine pentafluoride | 9 | E | 237 | 184 | -53 | 1.287 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 43 | -29 | 1.669 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 120 | -42 | 1.345 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 87 | -29 | 1.329 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 556 | -196 | 1.352 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 363 | -166 | 1.456 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 221 | -107 | 1.485 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 224 | -104 | 1.467 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 292 | -150 | 1.512 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 416 | -414 | 1.996 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 436 | -141 | 1.322 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 214 | -194 | 1.908 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 100 | -118 | 2.173 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 140 | -142 | 2.011 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 364 | -222 | 1.611 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 209 | -179 | 1.852 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 199 | -163 | 1.817 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 980 | -305 | 1.311 | |
N2O | Nitrous oxide | 3 | Π | 589 | 461 | -128 | 1.278 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 385 | -161 | 1.420 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 361 | -105 | 1.291 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 134 | -68 | 1.505 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 62 | -33 | 1.534 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 163 | -81 | 1.493 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.292 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 325 | -156 | 1.480 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 181 | -85 | 1.471 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 411 | -179 | 1.437 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 244 | -89 | 1.363 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 128 | -59 | 1.458 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 337 | -87 | 1.259 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 276 | -118 | 1.430 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 211 | -88 | 1.415 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 427 | -165 | 1.385 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 186 | -87 | 1.468 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 56 | -44 | 1.787 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 181 | -101 | 1.557 | |
O3 | Ozone | 3 | B2 | 1042 | 2974 | 1932 | 0.350 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 473 | -317 | 1.669 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 244 | -174 | 1.715 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 649 | -174 | 1.269 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 706 | -239 | 1.339 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 335 | -112 | 1.335 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 651 | -459 | 1.704 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4240 | 2364 | 0.442 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1442 | -902 | 1.626 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3052 | 1434 | 0.530 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1007 | -390 | 1.387 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 472 | -167 | 1.353 | |
S8 | Octasulfur | 1 | A1 | 475 | 352 | -123 | 1.349 | |
S8 | Octasulfur | 2 | A1 | 218 | 144 | -74 | 1.517 | |
S8 | Octasulfur | 4 | B2 | 243 | 169 | -74 | 1.434 | |
S8 | Octasulfur | 5 | E1 | 471 | 353 | -118 | 1.334 | |
S8 | Octasulfur | 6 | E1 | 191 | 130 | -61 | 1.469 | |
S8 | Octasulfur | 7 | E2 | 475 | 368 | -107 | 1.291 | |
S8 | Octasulfur | 8 | E2 | 152 | 108 | -44 | 1.412 | |
S8 | Octasulfur | 9 | E2 | 56 | 44 | -12 | 1.280 | |
S8 | Octasulfur | 11 | E3 | 248 | 168 | -80 | 1.474 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 995 | -266 | 1.267 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 124 | -141 | 2.143 | |
N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1234 | -418 | 1.338 | |
N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1034 | -271 | 1.262 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 106 | -99 | 1.931 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 188 | 125 | 0.335 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 395 | -130 | 1.330 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 137 | -71 | 1.517 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 406 | -129 | 1.318 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 410 | -144 | 1.350 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 397 | -128 | 1.323 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 260 | -127 | 1.489 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 685 | -519 | 1.758 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2141 | 1140 | 0.468 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 76 | -36 | 1.475 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1758 | 725 | 0.587 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -175 | -371 | -1.124 | |
C3 | carbon trimer | 3 | Πu | 63 | -133 | -196 | -0.478 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 790 | 281 | 0.644 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1868 | 868 | 0.535 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 361 | -250 | 1.695 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 322 | 134 | 0.584 |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 1913 | 585 | 0.694 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -252 | -575 | -1.283 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 87 | -73 | 1.836 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 470 | -305 | 1.649 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 432 | -168 | 1.389 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 249 | -112 | 1.450 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 315 | -152 | 1.485 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 377 | -223 | 1.590 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 956 | -271 | 1.283 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -1213 | -1808 | -0.490 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 435 | -146 | 1.336 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 197 | -84 | 1.429 | |
Si2 | Silicon diatomic | 1 | Σg | 507 | 365 | -142 | 1.390 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1263 | -536 | 1.425 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 269 | -95 | 1.351 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 301 | -107 | 1.357 | |
PI3 | Phosphorus triiodide | 1 | A1 | 303 | 238 | -65 | 1.271 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 87 | -24 | 1.272 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 61 | -18 | 1.296 | |
H2S2 | Disulfane | 3 | A | 515 | 399 | -115 | 1.288 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 302 | -115 | 1.380 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 119 | -37 | 1.310 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 436 | -115 | 1.263 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 378 | -104 | 1.275 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 409 | -113 | 1.276 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 152 | -48 | 1.318 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 327 | -85 | 1.261 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 364 | -251 | 1.692 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 169 | -132 | 1.782 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 122 | -61 | 1.505 |
FSSF | Difluorodisulfane | 6 | B | 320 | 201 | -119 | 1.593 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 286 | -230 | 1.805 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 168 | -45 | 1.268 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 278 | -276 | 1.991 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 206 | -85 | 1.411 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 302 | -222 | 1.736 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 153 | -65 | 1.422 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 130 | -86 | 1.662 | |
NH2- | amino anion | 3 | B2 | 3190 | 2655 | -536 | 1.202 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 922 | -601 | 1.652 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1534 | -649 | 1.423 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2123 | 522 | 0.754 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 460 | -143 | 1.310 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 274 | -130 | 1.475 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 354 | -150 | 1.423 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 414 | -178 | 1.431 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 297 | -144 | 1.486 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 161 | -112 | 1.696 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 942 | -246 | 1.261 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 813 | -241 | 1.296 | |
HSSSH | trisulfane | 3 | A | 480 | 375 | -105 | 1.279 | |
HSSSH | trisulfane | 3 | A' | 480 | 374 | -106 | 1.282 | |
HSSSH | trisulfane | 5 | A' | 240 | 146 | -94 | 1.644 | |
HOClO | Chlorous acid | 3 | A | 978 | 742 | -237 | 1.319 | |
HOClO | Chlorous acid | 4 | A | 592 | 380 | -212 | 1.557 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 405 | -117 | 1.290 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 408 | -123 | 1.301 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 341 | -613 | 2.797 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 320 | -85 | 1.266 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1000 | -501 | 1.500 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 611 | -609 | 1.996 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 114 | -39 | 1.337 | |
ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1019 | -273 | 1.268 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 212 | -62 | 1.292 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 95 | -29 | 1.304 |
SiBr | Silicon monobromide | 1 | Σ | 421 | 332 | -89 | 1.269 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 413 | -119 | 1.289 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 5807 | 4320 | 0.256 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1135 | 556 | 0.510 | |
N2H2 | (E)-diazene | 3 | Ag | 1529 | 1092 | -437 | 1.400 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2802 | 859 | 0.693 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 823 | -500 | 1.607 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 564 | -221 | 1.392 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 253 | -306 | 2.213 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 431 | -231 | 1.535 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 364 | 128 | 0.648 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 367 | -205 | 1.558 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 240 | 108 | 0.550 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 626 | 386 | 0.384 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 442 | -158 | 1.356 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1097 | -312 | 1.285 | |
BBr | Boron monobromide | 1 | Σ | 677 | 523 | -154 | 1.294 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 364 | -95 | 1.260 | |
BCl | boron monochloride | 1 | Σ | 829 | 628 | -202 | 1.321 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 283 | -97 | 1.342 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 220 | -272 | 2.235 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 502 | -153 | 1.306 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 80 | -25 | 1.312 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 438 | -282 | 1.644 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 504 | -409 | 1.813 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 398 | -234 | 1.586 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 19616 | 18826 | 0.040 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 632 | -266 | 1.421 | |
H2OH2O | water dimer | 6 | A' | 311 | 507 | 196 | 0.613 | |
H2OH2O | water dimer | 7 | A' | 143 | 268 | 125 | 0.533 | |
H2OH2O | water dimer | 8 | A' | 103 | 208 | 105 | 0.495 | |
H2OH2O | water dimer | 10 | A" | 523 | 811 | 288 | 0.645 | |
H2OH2O | water dimer | 11 | A" | 108 | 214 | 106 | 0.505 | |
H2OH2O | water dimer | 12 | A" | 88 | 132 | 44 | 0.667 | |
F3- | trifluoride anion | 2 | Σu | 550 | 786 | 236 | 0.699 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 210 | -165 | 1.783 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 682 | -375 | 1.550 | |
H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3580 | 401 | 0.888 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 327 | 279 | 0.146 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 999 | 317 | 0.683 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 445 | 161 | 0.638 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 331 | -209 | 1.631 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 1007 | -281 | 1.279 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 610 | 295 | 0.516 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 90 | -399 | 5.423 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2978 | 770 | 0.741 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 741 | -422 | 1.570 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 586 | -322 | 1.549 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1429 | -618 | 1.433 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 471 | -322 | 1.683 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1139 | -730 | 1.641 | |
ONNO | NO dimer | 2 | A1 | 239 | 467 | 228 | 0.512 | |
ONNO | NO dimer | 3 | A1 | 135 | 360 | 226 | 0.373 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 280 | 163 | 0.417 |
ONNO | NO dimer | 5 | B2 | 1789 | 1255 | -534 | 1.426 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1286 | -499 | 1.388 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 420 | 204 | 0.514 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 180 | -290 | 2.616 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 268 | -135 | 1.506 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 249 | -128 | 1.515 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 170 | 70 | 0.587 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 403 | -149 | 1.368 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 184 | -93 | 1.504 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1186 | -529 | 1.446 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 3741 | 2254 | 0.397 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1178 | -545 | 1.463 | |
C60 | Buckminsterfullerene | 45 | Hu | 535 | 11188 | 10653 | 0.048 | |
C60 | Buckminsterfullerene | 46 | Hu | 403 | -7630 | -8033 | -0.053 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 859 | -238 | 1.277 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 408 | -130 | 1.319 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1161 | -579 | 1.499 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 110 | -30 | 1.275 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1118 | -579 | 1.518 |