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=FULL/3-21G
Calculated values were scaled by 0.9548.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CONH2 | Acetamide | 20 | A | 259 | 370 | 111 | 0.699 | |
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 | 172 | -90 | 1.525 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 325 | -140 | 1.431 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -255 | -339 | -0.330 |
C2H2 | Acetylene | 4 | Πg | 612 | 484 | -128 | 1.264 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3850 | 800 | 0.792 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2848 | 1048 | 0.632 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 533 | -154 | 1.290 | |
CH3CCH | propyne | 10 | E | 328 | 238 | -90 | 1.377 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 453 | -251 | 1.555 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.491 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 578 | -160 | 1.277 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 539 | -139 | 1.257 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 106 | -66 | 1.620 | |
CH3COCl | Acetyl Chloride | 9 | A' | 445 | 342 | -103 | 1.302 | |
CCl2O | Phosgene | 2 | A1 | 567 | 422 | -145 | 1.345 | |
CCl2O | Phosgene | 5 | B2 | 849 | 638 | -211 | 1.331 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 374 | -102 | 1.271 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 203 | -73 | 1.363 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 97 | -39 | 1.398 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 86 | -24 | 1.273 |
C10H8 | naphthalene | 27 | B2g | 770 | 533 | -237 | 1.445 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.258 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.463 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 808 | -553 | 1.685 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2943 | 1482 | 0.496 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3011 | 2047 | 0.320 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 94 | -94 | 2.004 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 76 | 49 | 0.358 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 157 | 98 | 0.377 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 194 | 67 | 0.655 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 88 | -42 | 1.479 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -12 | -72 | -4.830 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 527 | -140 | 1.266 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 130 | -124 | 1.958 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 705 | -220 | 1.312 | |
C2H2N4 | sym-tetrazine | 3 | Ag | 1009 | 798 | -211 | 1.264 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 669 | -214 | 1.320 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 485 | -233 | 1.482 | |
CH2NN | diazomethane | 6 | B1 | 406 | 253 | -153 | 1.604 | |
COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 394 | -107 | 1.272 | |
CBrCl2F | bromodichlorofluoromethane | 3 | A' | 502 | 394 | -108 | 1.275 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 755 | -199 | 1.264 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 70 | 22 | 0.683 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 94 | -146 | 2.545 |
C4H2 | Diacetylene | 7 | Πg | 482 | -698 | -1180 | -0.690 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 500 | -130 | 1.259 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 121 | -110 | 1.904 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 982 | -409 | 1.417 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 63 | -27 | 1.432 | |
Cl2CS | Thiophosgene | 2 | A1 | 505 | 397 | -108 | 1.273 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 647 | -169 | 1.262 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3346 | 746 | 0.777 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 638 | -177 | 1.277 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 110 | -52 | 1.471 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 205 | -166 | 1.812 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 806 | -212 | 1.264 | |
C3H6O | Oxetane | 18 | B1 | 90 | 25 | -65 | 3.631 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 925 | -303 | 1.328 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -99 | -233 | -1.360 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 723 | -2356 | 4.258 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 298 | 161 | 0.459 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.273 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.273 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 183 | -76 | 1.418 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 225 | -70 | 1.310 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 178 | -49 | 1.276 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 398 | -111 | 1.279 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 186 | -54 | 1.287 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 75 | -42 | 1.556 |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 62 | -46 | 1.745 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 789 | -207 | 1.262 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -169 | -619 | -2.658 | |
MgO | magnesium oxide | 1 | Σ | 775 | 1195 | 420 | 0.649 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -108 | -303 | -1.813 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 453 | 196 | 0.566 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 356 | -94 | 1.265 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 331 | -87 | 1.262 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 222 | 78 | 0.648 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 336 | -120 | 1.359 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.542 | |
CCl2 | dichloromethylene | 1 | A1 | 730 | 579 | -151 | 1.260 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 265 | -70 | 1.263 | |
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 | 721 | -198 | 1.275 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 448 | -202 | 1.450 | |
CN | Cyano radical | 1 | Σ | 2042 | 2498 | 456 | 0.818 | |
HCCl | Chloromethylene | 3 | A' | 812 | 600 | -211 | 1.352 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 773 | 401 | 0.481 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 408 | -199 | 1.488 |
CNN | Diazocarbene | 3 | Π | 396 | 294 | -102 | 1.349 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 453 | -162 | 1.357 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 384 | -141 | 1.366 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 251 | -96 | 1.385 | |
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 | 709 | 227 | 0.680 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 432 | 198 | 0.542 |
HCO | Formyl radical | 1 | A' | 2434 | 3039 | 605 | 0.801 | |
HCCN | cyanomethylene | 4 | Π | 383 | 547 | 164 | 0.700 | |
HCCN | cyanomethylene | 5 | Π | 129 | -395 | -524 | -0.327 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1364 | -435 | 1.319 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 416 | -128 | 1.308 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 273 | -112 | 1.412 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 279 | -109 | 1.390 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 372 | -167 | 1.450 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 405 | -148 | 1.365 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 211 | -333 | 2.583 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 227 | -103 | 1.452 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 460 | -155 | 1.337 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 339 | -130 | 1.384 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 419 | -114 | 1.273 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 353 | -140 | 1.396 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 248 | -70 | 1.280 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 305 | -124 | 1.404 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 259 | -81 | 1.315 | |
CCl | carbon monochloride | 1 | Σ | 866 | 626 | -240 | 1.383 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 900 | -265 | 1.294 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1027 | 324 | 0.684 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -362 | -764 | -1.110 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 270 | -553 | 3.047 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 901 | -250 | 1.277 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 301 | -197 | 1.653 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 407 | -123 | 1.301 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 525 | 192 | 0.635 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 910 | -270 | 1.297 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 783 | -255 | 1.326 | |
HClO4 | perchloric acid | 5 | A' | 711 | 499 | -212 | 1.424 | |
HClO4 | perchloric acid | 6 | A' | 569 | 388 | -181 | 1.465 | |
HClO4 | perchloric acid | 7 | A' | 548 | 338 | -210 | 1.622 | |
HClO4 | perchloric acid | 8 | A' | 405 | 237 | -168 | 1.711 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 918 | -324 | 1.353 | |
HClO4 | perchloric acid | 10 | A" | 576 | 395 | -181 | 1.460 | |
HClO4 | perchloric acid | 11 | A" | 408 | 261 | -147 | 1.562 | |
HClO4 | perchloric acid | 12 | A" | 191 | -205 | -396 | -0.930 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 40 | -232 | 6.733 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3851 | 2060 | 0.465 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 306 | -186 | 1.608 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 215 | -129 | 1.596 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 80 | -114 | 2.426 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 307 | -148 | 1.482 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 196 | -88 | 1.452 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 385 | -119 | 1.311 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 178 | -74 | 1.413 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.470 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 145 | -226 | 2.558 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1764 | -566 | 1.321 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1320 | -413 | 1.313 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 921 | -635 | 1.690 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 672 | -1201 | 2.789 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 428 | -126 | 1.295 | |
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 | 2935 | 1085 | 0.630 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 520 | -330 | 1.634 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 127 | -38 | 1.298 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 415 | -116 | 1.279 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 268 | -110 | 1.412 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 307 | -85 | 1.277 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 878 | -332 | 1.378 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 135 | -67 | 1.499 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 889 | 275 | 0.691 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 387 | -105 | 1.272 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 127 | -101 | 1.796 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 160 | -47 | 1.297 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 258 | -84 | 1.326 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1213 | -631 | 1.521 | |
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 | 1.346 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 87 | -29 | 1.330 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 556 | -196 | 1.353 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 363 | -166 | 1.458 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 221 | -107 | 1.486 | |
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 | 415 | -415 | 2.002 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 981 | -304 | 1.310 | |
N2O | Nitrous oxide | 3 | Π | 589 | 461 | -128 | 1.277 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 385 | -161 | 1.418 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 361 | -105 | 1.290 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 134 | -68 | 1.508 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 62 | -33 | 1.536 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 163 | -81 | 1.496 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.292 | |
O3 | Ozone | 3 | B2 | 1042 | 2975 | 1933 | 0.350 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 473 | -317 | 1.671 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 244 | -174 | 1.715 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 648 | -175 | 1.269 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 706 | -239 | 1.339 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 335 | -112 | 1.334 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 651 | -459 | 1.705 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4242 | 2366 | 0.442 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1443 | -902 | 1.625 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3046 | 1428 | 0.531 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1007 | -390 | 1.387 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 472 | -167 | 1.354 | |
S8 | Octasulfur | 1 | A1 | 475 | 352 | -123 | 1.348 | |
S8 | Octasulfur | 2 | A1 | 218 | 143 | -75 | 1.521 | |
S8 | Octasulfur | 4 | B2 | 243 | 169 | -74 | 1.439 | |
S8 | Octasulfur | 5 | E1 | 471 | 354 | -117 | 1.332 | |
S8 | Octasulfur | 6 | E1 | 191 | 130 | -61 | 1.473 | |
S8 | Octasulfur | 7 | E2 | 475 | 369 | -106 | 1.289 | |
S8 | Octasulfur | 8 | E2 | 152 | 107 | -45 | 1.415 | |
S8 | Octasulfur | 9 | E2 | 56 | 44 | -12 | 1.285 | |
S8 | Octasulfur | 11 | E3 | 248 | 168 | -80 | 1.478 | |
N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1235 | -417 | 1.338 | |
N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1035 | -270 | 1.261 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 106 | -99 | 1.927 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 189 | 126 | 0.334 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 395 | -130 | 1.329 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 137 | -71 | 1.521 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 406 | -129 | 1.317 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 411 | -143 | 1.348 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 397 | -128 | 1.321 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 260 | -127 | 1.487 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 686 | -519 | 1.756 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2181 | 1179 | 0.459 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 76 | -36 | 1.475 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1759 | 726 | 0.587 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -170 | -367 | -1.152 | |
C3 | carbon trimer | 3 | Πu | 63 | -130 | -193 | -0.489 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 790 | 282 | 0.644 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1872 | 872 | 0.534 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 326 | 138 | 0.577 |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 1916 | 588 | 0.693 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -240 | -563 | -1.344 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 91 | -69 | 1.757 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 468 | -307 | 1.657 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 433 | -168 | 1.387 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 249 | -111 | 1.447 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 315 | -152 | 1.482 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 376 | -224 | 1.594 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 956 | -270 | 1.282 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -1217 | -1812 | -0.488 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 435 | -146 | 1.334 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 196 | -85 | 1.431 | |
Si2 | Silicon diatomic | 1 | Σg | 507 | 363 | -144 | 1.395 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1262 | -537 | 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 | 239 | -64 | 1.270 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 87 | -24 | 1.273 | |
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 | 303 | -115 | 1.380 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 119 | -37 | 1.310 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 436 | -115 | 1.262 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 409 | -113 | 1.276 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 152 | -49 | 1.321 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 327 | -85 | 1.261 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 364 | -251 | 1.691 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 169 | -132 | 1.784 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 122 | -61 | 1.505 |
FSSF | Difluorodisulfane | 6 | B | 320 | 201 | -119 | 1.595 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 287 | -230 | 1.803 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 168 | -45 | 1.267 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 280 | -274 | 1.980 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 207 | -84 | 1.407 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 303 | -221 | 1.730 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 154 | -64 | 1.417 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 130 | -86 | 1.659 | |
NH2- | amino anion | 3 | B2 | 3190 | 2656 | -534 | 1.201 | |
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 | 461 | -142 | 1.308 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 274 | -130 | 1.474 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 355 | -149 | 1.421 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 414 | -178 | 1.429 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 297 | -144 | 1.485 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 161 | -112 | 1.695 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 942 | -246 | 1.261 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 814 | -241 | 1.296 | |
HSSSH | trisulfane | 3 | A | 480 | 376 | -104 | 1.278 | |
HSSSH | trisulfane | 3 | A' | 480 | 375 | -105 | 1.281 | |
HSSSH | trisulfane | 5 | A' | 240 | 146 | -94 | 1.648 | |
HOClO | Chlorous acid | 3 | A | 978 | 743 | -236 | 1.318 | |
HOClO | Chlorous acid | 4 | A | 592 | 379 | -212 | 1.560 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 405 | -117 | 1.290 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 409 | -123 | 1.300 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 344 | -610 | 2.774 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 320 | -85 | 1.265 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1001 | -500 | 1.500 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 612 | -608 | 1.995 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 114 | -39 | 1.339 | |
ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1020 | -273 | 1.268 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 212 | -62 | 1.291 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 95 | -29 | 1.302 |
SiBr | Silicon monobromide | 1 | Σ | 421 | 332 | -89 | 1.269 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 413 | -120 | 1.290 | |
N2H2 | (E)-diazene | 3 | Ag | 1529 | 1093 | -436 | 1.399 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2804 | 861 | 0.693 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 5987 | 4544 | 0.241 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 770 | 356 | 0.537 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | -14471 | -14673 | -0.014 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 823 | -500 | 1.608 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 565 | -220 | 1.390 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 253 | -306 | 2.208 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 432 | -230 | 1.534 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 365 | 129 | 0.646 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 367 | -205 | 1.557 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 241 | 109 | 0.547 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 626 | 386 | 0.383 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.338 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 443 | -157 | 1.354 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1097 | -312 | 1.284 | |
BBr | Boron monobromide | 1 | Σ | 677 | 523 | -155 | 1.296 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 364 | -95 | 1.261 | |
BCl | boron monochloride | 1 | Σ | 829 | 627 | -202 | 1.323 | |
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 | 501 | -154 | 1.307 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 80 | -25 | 1.313 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 437 | -283 | 1.646 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 503 | -410 | 1.815 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 399 | -233 | 1.586 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 19213 | 18423 | 0.041 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 632 | -266 | 1.421 | |
H2OH2O | water dimer | 6 | A' | 311 | 507 | 196 | 0.614 | |
H2OH2O | water dimer | 7 | A' | 143 | 268 | 125 | 0.534 | |
H2OH2O | water dimer | 8 | A' | 103 | 208 | 105 | 0.496 | |
H2OH2O | water dimer | 10 | A" | 523 | 812 | 289 | 0.644 | |
H2OH2O | water dimer | 11 | A" | 108 | 215 | 107 | 0.503 | |
H2OH2O | water dimer | 12 | A" | 88 | 132 | 44 | 0.669 | |
F3- | trifluoride anion | 2 | Σu | 550 | 787 | 237 | 0.699 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 210 | -165 | 1.784 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 685 | -373 | 1.545 | |
H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3581 | 402 | 0.888 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 329 | 281 | 0.146 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 1000 | 318 | 0.682 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 331 | -209 | 1.632 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 1302 | 640 | 0.509 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 1008 | -280 | 1.278 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 601 | 286 | 0.524 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 97 | -392 | 5.039 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 743 | -420 | 1.566 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 587 | -321 | 1.548 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1431 | -617 | 1.431 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 470 | -323 | 1.687 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1140 | -729 | 1.639 | |
ONNO | NO dimer | 2 | A1 | 239 | 467 | 227 | 0.513 | |
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 | 1.425 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1286 | -499 | 1.389 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 420 | 204 | 0.514 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 179 | -291 | 2.619 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 268 | -135 | 1.504 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 249 | -128 | 1.513 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 171 | 71 | 0.586 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 404 | -148 | 1.368 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 184 | -93 | 1.504 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1187 | -528 | 1.445 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 3750 | 2263 | 0.397 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1179 | -545 | 1.462 | |
C60 | Buckminsterfullerene | 9 | T1u | 577 | 1357 | 780 | 0.425 | |
C60 | Buckminsterfullerene | 10 | T1u | 526 | 1089 | 563 | 0.483 | |
C60 | Buckminsterfullerene | 13 | T2g | 668 | 1238 | 570 | 0.540 | |
C60 | Buckminsterfullerene | 17 | T2u | 955 | 1435 | 480 | 0.665 | |
C60 | Buckminsterfullerene | 18 | T2u | 716 | 1110 | 394 | 0.645 | |
C60 | Buckminsterfullerene | 19 | T2u | 340 | 913 | 573 | 0.372 | |
C60 | Buckminsterfullerene | 23 | Gg | 758 | 1235 | 477 | 0.614 | |
C60 | Buckminsterfullerene | 24 | Gg | 592 | 1021 | 429 | 0.580 | |
C60 | Buckminsterfullerene | 29 | Gu | 797 | 1219 | 422 | 0.654 | |
C60 | Buckminsterfullerene | 31 | Gu | 354 | 743 | 389 | 0.477 | |
C60 | Buckminsterfullerene | 39 | Hg | 267 | 399 | 132 | 0.669 | |
C60 | Buckminsterfullerene | 43 | Hu | 737 | 1121 | 384 | 0.658 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 859 | -238 | 1.277 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 409 | -130 | 1.318 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1162 | -578 | 1.498 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 110 | -30 | 1.274 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1118 | -579 | 1.518 |