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
CCD/3-21G
Calculated values were scaled by 0.9723.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 364 | 164 | 0.549 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 206 | -120 | 1.582 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 282 | -114 | 1.407 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 170 | -92 | 1.538 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 319 | -146 | 1.460 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -203 | -287 | -0.414 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3617 | 567 | 0.843 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2809 | 1009 | 0.641 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 531 | -156 | 1.294 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 456 | -248 | 1.543 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 115 | -170 | 2.469 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 581 | -157 | 1.271 | |
HNCO | Isocyanic acid | 4 | A' | 777 | 582 | -195 | 1.335 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 538 | -140 | 1.261 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 105 | -67 | 1.631 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 384 | -92 | 1.239 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 206 | -70 | 1.339 | |
C10H8 | naphthalene | 27 | B2g | 770 | 603 | -167 | 1.277 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 420 | -1022 | 3.433 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 813 | -548 | 1.673 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2950 | 1489 | 0.495 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3013 | 2049 | 0.320 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 185 | -2775 | 15.966 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 230 | -2730 | 12.864 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 615 | -831 | 2.349 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 679 | -765 | 2.128 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 1017 | -267 | 1.262 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1508 | 782 | 0.481 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1513 | 883 | 0.416 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3049 | 2798 | 0.082 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3057 | 2855 | 0.066 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 105 | -2905 | 28.664 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 760 | -2250 | 3.962 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 939 | -320 | 1.340 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3107 | 2344 | 0.246 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3130 | 3007 | 0.039 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 305 | -72 | 1.237 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 91 | -97 | 2.064 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 80 | 53 | 0.337 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.396 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 196 | 69 | 0.647 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -11 | -71 | -5.621 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 116 | -138 | 2.189 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 744 | -181 | 1.244 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 484 | -399 | 1.823 | |
CBrCl2F | bromodichlorofluoromethane | 3 | A' | 502 | 405 | -97 | 1.241 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 79 | 31 | 0.607 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 107 | -133 | 2.247 |
C4H2 | Diacetylene | 7 | Πg | 482 | -647 | -1129 | -0.745 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 134 | -97 | 1.722 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 990 | -401 | 1.405 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1280 | 390 | 0.695 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 73 | -17 | 1.239 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3450 | 850 | 0.754 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 265 | -63 | 1.236 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 630 | -185 | 1.294 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 599 | -146 | 1.245 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 109 | -53 | 1.489 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 956 | -272 | 1.284 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 996 | -258 | 1.259 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 497 | 272 | 0.451 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -90 | -224 | -1.485 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 729 | -2350 | 4.224 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 299 | 162 | 0.458 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.283 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.283 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 180 | -79 | 1.443 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 233 | -62 | 1.266 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 395 | -114 | 1.290 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 188 | -52 | 1.274 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 74 | -43 | 1.590 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 221 | -53 | 1.241 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 80 | -28 | 1.347 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -72 | -522 | -6.213 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 529 | 192 | 0.637 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -115 | -311 | -1.695 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 459 | 202 | 0.559 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 365 | -86 | 1.235 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 227 | 83 | 0.636 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 340 | -116 | 1.341 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.559 | |
CCl2 | dichloromethylene | 1 | A1 | 730 | 579 | -151 | 1.262 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 266 | -69 | 1.260 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 557 | -201 | 1.361 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 598 | -155 | 1.258 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 337 | -110 | 1.325 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 515 | -232 | 1.451 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 744 | -175 | 1.235 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 472 | -178 | 1.378 | |
HCCl | Chloromethylene | 3 | A' | 812 | 593 | -218 | 1.368 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 747 | 375 | 0.497 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 435 | -172 | 1.396 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 474 | -141 | 1.298 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 401 | -124 | 1.310 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 264 | -83 | 1.316 | |
COHCl | Formyl chloride | 5 | A' | 457 | 370 | -87 | 1.236 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.565 |
HCO | Formyl radical | 2 | A' | 1868 | 2332 | 463 | 0.801 | |
HCCN | cyanomethylene | 5 | Π | 129 | -207 | -336 | -0.622 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 424 | -120 | 1.284 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 292 | -93 | 1.320 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 288 | -100 | 1.346 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 375 | -164 | 1.436 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1200 | -302 | 1.251 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 414 | -139 | 1.334 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 283 | -261 | 1.923 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 255 | -75 | 1.296 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 413 | -120 | 1.289 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 349 | -144 | 1.413 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 254 | -64 | 1.253 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 307 | -122 | 1.396 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 904 | -261 | 1.288 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1009 | 306 | 0.697 | |
CH2CHO | Vinyloxy radical | 11 | A" | 557 | 799 | 242 | 0.697 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -315 | -717 | -1.276 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 282 | -541 | 2.921 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 301 | -197 | 1.657 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 410 | -120 | 1.294 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 579 | 246 | 0.576 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 779 | -401 | 1.516 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 617 | -421 | 1.682 | |
HClO4 | perchloric acid | 5 | A' | 711 | 522 | -189 | 1.361 | |
HClO4 | perchloric acid | 6 | A' | 569 | 345 | -224 | 1.651 | |
HClO4 | perchloric acid | 7 | A' | 548 | 315 | -233 | 1.739 | |
HClO4 | perchloric acid | 8 | A' | 405 | 234 | -171 | 1.733 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 789 | -453 | 1.575 | |
HClO4 | perchloric acid | 10 | A" | 576 | 356 | -220 | 1.620 | |
HClO4 | perchloric acid | 11 | A" | 408 | 259 | -149 | 1.572 | |
HClO4 | perchloric acid | 12 | A" | 191 | -244 | -435 | -0.783 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3668 | 1877 | 0.488 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 346 | -146 | 1.420 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 237 | -107 | 1.449 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 107 | -87 | 1.805 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 345 | -110 | 1.320 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 195 | -89 | 1.458 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 121 | -250 | 3.057 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1281 | -592 | 1.463 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 407 | -147 | 1.361 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2948 | 1098 | 0.628 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 520 | -330 | 1.633 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 133 | -32 | 1.237 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 297 | -81 | 1.274 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 314 | -79 | 1.251 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 897 | -313 | 1.349 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 131 | -71 | 1.543 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 906 | 292 | 0.678 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 531 | -501 | 1.942 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 398 | -509 | 2.280 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 907 | 415 | 0.542 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 127 | -101 | 1.794 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 163 | -44 | 1.273 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 268 | -75 | 1.279 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1398 | -446 | 1.319 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 212 | -55 | 1.260 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 45 | -27 | 1.617 | |
PBr3 | Phosphorus tribromide | 1 | A1 | 380 | 303 | -77 | 1.254 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 120 | -42 | 1.351 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 88 | -28 | 1.322 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 200 | -49 | 1.244 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 541 | -211 | 1.390 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 400 | -129 | 1.322 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 261 | -67 | 1.256 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 231 | -97 | 1.420 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 326 | -116 | 1.356 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 544 | -286 | 1.526 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 302 | -79 | 1.262 | |
N2O | Nitrous oxide | 3 | Π | 589 | 464 | -125 | 1.269 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 388 | -158 | 1.405 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 359 | -107 | 1.297 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 133 | -69 | 1.515 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 59 | -36 | 1.619 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 163 | -81 | 1.494 | |
O3 | Ozone | 3 | B2 | 1042 | 1933 | 891 | 0.539 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 443 | -347 | 1.783 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 225 | -193 | 1.855 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 608 | -215 | 1.353 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 655 | -291 | 1.444 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 304 | -144 | 1.473 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 774 | -336 | 1.434 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3614 | 1738 | 0.519 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 478 | -161 | 1.337 | |
S8 | Octasulfur | 1 | A1 | 475 | 356 | -119 | 1.333 | |
S8 | Octasulfur | 2 | A1 | 218 | 148 | -70 | 1.476 | |
S8 | Octasulfur | 4 | B2 | 243 | 174 | -69 | 1.399 | |
S8 | Octasulfur | 5 | E1 | 471 | 357 | -114 | 1.319 | |
S8 | Octasulfur | 6 | E1 | 191 | 133 | -58 | 1.435 | |
S8 | Octasulfur | 7 | E2 | 475 | 375 | -100 | 1.267 | |
S8 | Octasulfur | 8 | E2 | 152 | 111 | -41 | 1.369 | |
S8 | Octasulfur | 9 | E2 | 56 | 42 | -14 | 1.334 | |
S8 | Octasulfur | 11 | E3 | 248 | 168 | -80 | 1.477 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 353 | 112 | 0.682 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 151 | 88 | 0.418 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 388 | -137 | 1.352 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 137 | -71 | 1.523 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 402 | -133 | 1.331 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 424 | -130 | 1.306 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 405 | -120 | 1.297 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 258 | -129 | 1.498 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 70 | -39 | 1.558 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 699 | -505 | 1.722 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1581 | 580 | 0.633 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1989 | 956 | 0.519 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -195 | -391 | -1.009 | |
C3 | carbon trimer | 3 | Πu | 63 | -155 | -218 | -0.409 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 846 | 337 | 0.602 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1634 | 634 | 0.612 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -227 | -550 | -1.421 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 105 | -55 | 1.526 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 626 | -149 | 1.238 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -1019 | -1613 | -0.583 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 456 | 175 | 0.616 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 509 | 155 | 0.695 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1426 | -373 | 1.262 | |
PI3 | Phosphorus triiodide | 1 | A1 | 303 | 239 | -64 | 1.269 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 87 | -24 | 1.283 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 61 | -18 | 1.295 | |
H2S2 | Disulfane | 3 | A | 515 | 390 | -125 | 1.320 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 301 | -116 | 1.387 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 121 | -35 | 1.290 | |
SiH3Br | bromosilane | 3 | A1 | 430 | 348 | -82 | 1.235 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 441 | -110 | 1.249 | |
SiI4 | silicon tetraiodide | 1 | A1 | 168 | 134 | -34 | 1.256 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 327 | -86 | 1.262 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 359 | -256 | 1.714 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 169 | -132 | 1.776 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 114 | -69 | 1.607 |
FSSF | Difluorodisulfane | 6 | B | 320 | 203 | -117 | 1.574 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 372 | -144 | 1.387 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 388 | -166 | 1.428 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 399 | -125 | 1.312 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 173 | -45 | 1.258 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 149 | -67 | 1.449 | |
NH2- | amino anion | 1 | A1 | 3122 | 2543 | -579 | 1.228 | |
NH2- | amino anion | 3 | B2 | 3190 | 2589 | -601 | 1.232 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 221 | -228 | 2.031 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 153 | -82 | 1.532 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 483 | -119 | 1.247 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 282 | -122 | 1.432 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 370 | -134 | 1.362 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 434 | -158 | 1.365 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 310 | -131 | 1.421 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 168 | -105 | 1.622 | |
HSSSH | trisulfane | 3 | A | 480 | 372 | -108 | 1.292 | |
HSSSH | trisulfane | 8 | B | 480 | 382 | -98 | 1.256 | |
HSSSH | trisulfane | 3 | A' | 480 | 371 | -109 | 1.295 | |
HSSSH | trisulfane | 5 | A' | 240 | 146 | -94 | 1.644 | |
HSSSH | trisulfane | 8 | A" | 480 | 383 | -97 | 1.254 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 346 | -95 | 1.274 | |
HOClO | Chlorous acid | 3 | A | 978 | 623 | -355 | 1.569 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 408 | -115 | 1.282 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 411 | -120 | 1.291 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 296 | -658 | 3.225 | |
ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1475 | -415 | 1.281 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 38 | -595 | 16.794 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 313 | -92 | 1.292 | |
SeCl2 | Selenium Dichloride | 1 | A1 | 415 | 332 | -83 | 1.251 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 115 | -38 | 1.330 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 87 | -36 | 1.418 |
SiBr | Silicon monobromide | 1 | Σ | 421 | 332 | -89 | 1.269 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 414 | -118 | 1.284 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2588 | 646 | 0.750 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 351 | -88 | 1.252 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 565 | -220 | 1.391 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 256 | -303 | 2.184 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 430 | -232 | 1.539 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 342 | 106 | 0.689 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1106 | -266 | 1.240 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 356 | -216 | 1.605 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 252 | 120 | 0.524 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 630 | 390 | 0.381 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.327 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 447 | -153 | 1.342 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1108 | -301 | 1.272 | |
BBr | Boron monobromide | 1 | Σ | 677 | 515 | -162 | 1.314 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 312 | -147 | 1.469 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 550 | -129 | 1.235 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 284 | -96 | 1.338 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 237 | -255 | 2.074 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 507 | -148 | 1.291 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 1541 | -380 | 1.247 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 79 | -26 | 1.330 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 518 | -202 | 1.389 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 726 | -187 | 1.257 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 1197 | 408 | 0.660 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 318 | -156 | 1.490 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 208 | -167 | 1.805 | |
H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3598 | 420 | 0.883 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 27 | -21 | 1.795 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 749 | -473 | 1.632 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 518 | -176 | 1.339 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 337 | -145 | 1.432 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 222 | -97 | 1.436 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 150 | -74 | 1.498 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 338 | -161 | 1.477 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 297 | -115 | 1.385 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 335 | -205 | 1.611 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 616 | 301 | 0.511 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 182 | -307 | 2.690 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3001 | 793 | 0.736 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2207 | 586 | 0.734 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 736 | -427 | 1.581 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 604 | -304 | 1.505 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 561 | -191 | 1.340 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 438 | -355 | 1.810 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1472 | -396 | 1.269 | |
ONNO | NO dimer | 2 | A1 | 239 | 410 | 170 | 0.584 | |
ONNO | NO dimer | 3 | A1 | 135 | 306 | 171 | 0.440 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.567 |
ONNO | NO dimer | 5 | B2 | 1789 | 1403 | -386 | 1.275 | |
ONNO | NO dimer | 6 | B2 | 429 | 659 | 230 | 0.651 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 467 | 251 | 0.462 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 217 | -253 | 2.163 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 531 | -168 | 1.316 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 302 | -101 | 1.336 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 284 | -93 | 1.328 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 190 | 90 | 0.526 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 401 | -151 | 1.377 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 185 | -92 | 1.497 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1375 | -349 | 1.254 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 961 | -335 | 1.349 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 804 | -293 | 1.364 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 435 | -104 | 1.239 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1385 | -355 | 1.256 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 109 | -31 | 1.288 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1333 | -364 | 1.273 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 614 | 234 | 0.619 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 750 | -260 | 1.347 |