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
PBEPBE/6-31G
Calculated values were scaled by 0.9862.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 417 | -1025 | 3.457 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 825 | -326 | 1.395 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3021 | 2750 | 0.090 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 74 | -17 | 1.225 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.261 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 55 | -20 | 1.367 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 205 | -71 | 1.345 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 51 | -17 | 1.321 |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 372 | -86 | 1.230 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 125 | -41 | 1.332 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 75 | -97 | 2.302 | |
HNCO | Isocyanic acid | 4 | A' | 777 | 579 | -198 | 1.342 | |
HNCO | Isocyanic acid | 6 | A" | 656 | 531 | -125 | 1.236 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 513 | 225 | 0.562 |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 603 | -170 | 1.282 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1161 | 401 | 0.655 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 562 | -218 | 1.387 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -626 | -710 | -0.134 |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 806 | -207 | 1.256 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 527 | -176 | 1.334 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 340 | -156 | 1.459 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 205 | -89 | 1.435 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 191 | -135 | 1.709 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1039 | -230 | 1.221 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 260 | -136 | 1.524 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 154 | -108 | 1.706 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 598 | -173 | 1.290 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 293 | -172 | 1.587 | |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 812 | -194 | 1.239 | |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 532 | -140 | 1.262 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 286 | -96 | 1.335 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 233 | -75 | 1.320 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 554 | -141 | 1.254 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 220 | -113 | 1.511 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 345 | 145 | 0.580 |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 62 | -31 | 1.494 |
CH3CONH2 | Acetamide | 20 | A | 259 | 420 | 161 | 0.617 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 309 | 106 | 0.657 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 182 | -58 | 1.315 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.335 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 99 | -27 | 1.278 | |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.637 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -84 | 1.799 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 52 | 25 | 0.521 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 161 | 102 | 0.367 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 63 | -67 | 2.052 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 235 | -54 | 1.229 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 2 | -58 | 24.345 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 232 | -56 | 1.241 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 532 | -135 | 1.253 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 90 | -20 | 1.225 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 124 | -130 | 2.041 |
C3H3NO | Isoxazole | 13 | A' | 857 | 683 | -174 | 1.254 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 527 | -361 | 1.685 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 151 | -42 | 1.275 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 272 | -63 | 1.231 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 77 | -177 | 3.282 | |
N2H4 | Hydrazine | 12 | B | 966 | 528 | -438 | 1.831 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 86 | -154 | 2.806 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 973 | -418 | 1.429 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 135 | -30 | 1.222 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3425 | 825 | 0.759 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.265 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 775 | -209 | 1.270 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 666 | -149 | 1.223 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 84 | -78 | 1.927 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 831 | -187 | 1.225 | |
C3H6O | Oxetane | 18 | B1 | 90 | 53 | -36 | 1.680 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 957 | -271 | 1.283 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 142 | 81 | 0.431 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 202 | -46 | 1.229 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 695 | -2384 | 4.430 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 | |
CF2 | Difluoromethylene | 2 | A1 | 667 | 540 | -127 | 1.235 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 182 | -77 | 1.421 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 176 | -51 | 1.287 | |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 496 | -131 | 1.264 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 87 | -99 | 2.136 |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 414 | -95 | 1.229 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 192 | -48 | 1.249 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 79 | -38 | 1.473 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 216 | -58 | 1.267 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 750 | -246 | 1.327 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 156 | -294 | 2.880 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 541 | -181 | 1.335 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 124 | -71 | 1.575 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 402 | 145 | 0.638 | |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 266 | -79 | 1.298 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 212 | -66 | 1.309 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 226 | -124 | 1.552 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.674 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.316 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 270 | -66 | 1.244 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 588 | -170 | 1.289 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 352 | -95 | 1.269 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 533 | -214 | 1.402 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 476 | -174 | 1.365 | |
HCCl | Chloromethylene | 3 | A' | 812 | 664 | -148 | 1.223 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -142 | -514 | -2.615 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 122 | -48 | 1.395 |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 564 | -210 | 1.372 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 363 | -253 | 1.697 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 304 | -221 | 1.726 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 197 | -150 | 1.759 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 385 | 151 | 0.608 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 879 | -257 | 1.292 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 157 | -107 | 1.679 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.381 |
HCCN | cyanomethylene | 5 | Π | 129 | -149 | -278 | -0.866 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 901 | -368 | 1.408 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 615 | -233 | 1.379 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 333 | -211 | 1.635 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 202 | -183 | 1.909 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 215 | -173 | 1.807 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 666 | -219 | 1.329 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 307 | -232 | 1.753 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1034 | -468 | 1.453 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 319 | -234 | 1.732 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 459 | -156 | 1.339 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 420 | -119 | 1.282 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 593 | -185 | 1.313 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 483 | -206 | 1.425 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 341 | -192 | 1.561 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 299 | -194 | 1.648 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 209 | -109 | 1.519 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 270 | -159 | 1.590 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 278 | 88 | 0.682 | |
SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 152 | -36 | 1.234 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 512 | -148 | 1.288 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 287 | -73 | 1.253 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 183 | -219 | 2.199 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 1033 | -249 | 1.241 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 299 | -74 | 1.247 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 848 | -303 | 1.358 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 365 | -153 | 1.418 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 942 | -420 | 1.446 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 744 | -321 | 1.432 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 278 | -220 | 1.794 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 955 | -436 | 1.456 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 336 | -194 | 1.579 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 556 | -234 | 1.421 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 242 | -176 | 1.726 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 618 | -205 | 1.332 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 850 | -355 | 1.418 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 384 | -193 | 1.501 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 246 | -162 | 1.661 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 113 | -105 | 1.932 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 161 | -121 | 1.747 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 384 | -202 | 1.525 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 226 | -162 | 1.719 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 993 | -441 | 1.445 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 210 | -152 | 1.725 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 236 | -60 | 1.254 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 558 | -128 | 1.230 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 567 | -185 | 1.327 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 112 | -216 | 2.917 | |
ClF3 | Chlorine trifluoride | 5 | B2 | 702 | 567 | -135 | 1.237 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 107 | -335 | 4.113 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 129 | -33 | 1.257 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 91 | -25 | 1.277 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 504 | -179 | 1.356 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 452 | -135 | 1.299 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 212 | -157 | 1.737 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 201 | -111 | 1.551 | |
BrF5 | bromine pentafluoride | 5 | B2 | 535 | 433 | -102 | 1.237 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 256 | -159 | 1.619 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 138 | -99 | 1.718 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 222 | -81 | 1.362 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1123 | -363 | 1.323 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 988 | -255 | 1.258 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 881 | -269 | 1.305 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 646 | -250 | 1.387 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 586 | -237 | 1.403 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 333 | -229 | 1.688 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 312 | -239 | 1.765 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 309 | -209 | 1.676 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 260 | -149 | 1.571 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 200 | -190 | 1.949 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 145 | -121 | 1.834 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 508 | -167 | 1.328 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 445 | -107 | 1.242 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 129 | -113 | 1.876 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 191 | -51 | 1.268 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 221 | -129 | 1.585 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 341 | 134 | 0.608 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 296 | -76 | 1.256 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 308 | -78 | 1.254 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 211 | -51 | 1.239 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 211 | -51 | 1.239 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 565 | -142 | 1.250 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 306 | -131 | 1.429 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 278 | -127 | 1.457 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 173 | -91 | 1.527 | |
SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 657 | -143 | 1.217 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 202 | -66 | 1.325 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 306 | -83 | 1.271 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 678 | -214 | 1.315 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 326 | -206 | 1.630 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.488 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 303 | -109 | 1.358 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 701 | -163 | 1.233 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 230 | -123 | 1.535 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 338 | -137 | 1.406 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 335 | -152 | 1.453 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 234 | -110 | 1.468 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 504 | -143 | 1.284 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 370 | -122 | 1.329 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 165 | -37 | 1.223 | |
C3 | carbon trimer | 3 | Πu | 63 | 148 | 85 | 0.429 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 991 | -344 | 1.347 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 638 | -170 | 1.266 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 336 | -195 | 1.579 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 195 | -183 | 1.935 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 255 | -138 | 1.542 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 366 | -95 | 1.260 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 109 | -56 | 1.520 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 454 | -100 | 1.221 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 62 | -309 | 6.028 |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 414 | -90 | 1.218 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 187 | -65 | 1.348 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.462 | |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 947 | -304 | 1.321 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 358 | -134 | 1.374 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 230 | -114 | 1.498 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 111 | -83 | 1.742 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 353 | -102 | 1.288 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 202 | -82 | 1.407 | |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 864 | -272 | 1.315 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 563 | -268 | 1.476 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 334 | -214 | 1.639 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 272 | -150 | 1.552 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 193 | -186 | 1.963 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 124 | -100 | 1.803 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1146 | -307 | 1.268 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 624 | -258 | 1.414 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 317 | -241 | 1.760 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 296 | -210 | 1.709 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 169 | -118 | 1.699 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 169 | -118 | 1.699 |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 416 | -534 | 2.282 |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 628 | -188 | 1.299 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 403 | -172 | 1.428 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 370 | -163 | 1.440 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 134 | -40 | 1.296 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 345 | -175 | 1.509 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 992 | -799 | 1.805 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 171 | -102 | 1.595 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 672 | -389 | 1.579 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 481 | -234 | 1.487 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 279 | -270 | 1.965 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 779 | -536 | 1.688 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 298 | -291 | 1.975 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 179 | -226 | 2.261 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 931 | -376 | 1.404 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 762 | -418 | 1.548 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 659 | -379 | 1.575 | |
HClO4 | perchloric acid | 5 | A' | 711 | 438 | -273 | 1.623 | |
HClO4 | perchloric acid | 6 | A' | 569 | 294 | -275 | 1.933 | |
HClO4 | perchloric acid | 7 | A' | 548 | 275 | -273 | 1.992 | |
HClO4 | perchloric acid | 8 | A' | 405 | 178 | -227 | 2.281 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 765 | -477 | 1.624 | |
HClO4 | perchloric acid | 10 | A" | 576 | 294 | -282 | 1.957 | |
HClO4 | perchloric acid | 11 | A" | 408 | 190 | -218 | 2.145 | |
HClO4 | perchloric acid | 12 | A" | 191 | -74 | -265 | -2.574 | |
N2O | Nitrous oxide | 3 | Π | 589 | 453 | -136 | 1.300 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 204 | -50 | 1.244 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 141 | -35 | 1.250 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 276 | -73 | 1.263 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 505 | -137 | 1.270 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.293 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1027 | -295 | 1.288 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 356 | -125 | 1.351 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 190 | -76 | 1.401 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 443 | -147 | 1.331 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 236 | -97 | 1.410 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 131 | -56 | 1.433 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 342 | -82 | 1.240 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.287 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 178 | -43 | 1.239 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 296 | -98 | 1.330 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 370 | -95 | 1.257 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 225 | -74 | 1.328 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 443 | -149 | 1.335 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 196 | -77 | 1.390 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 60 | -40 | 1.654 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 192 | -90 | 1.471 | |
O3 | Ozone | 3 | B2 | 1042 | 826 | -216 | 1.262 | |
GeCl4 | Germanium Tetrachloride | 4 | T2 | 172 | 138 | -34 | 1.249 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 661 | -285 | 1.431 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 278 | -170 | 1.610 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 682 | -429 | 1.629 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 129 | -31 | 1.243 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 462 | -177 | 1.382 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 798 | -306 | 1.384 | |
NHF2 | difluoramine | 4 | A' | 500 | 395 | -105 | 1.267 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 174 | -91 | 1.523 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.471 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 424 | -101 | 1.239 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 147 | -61 | 1.412 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 415 | -120 | 1.291 | |
SF5 | Sulfur pentafluoride | 1 | A1 | 892 | 707 | -184 | 1.260 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 505 | -128 | 1.252 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 215 | -338 | 2.570 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 670 | -148 | 1.220 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 267 | -257 | 1.963 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 186 | -201 | 2.082 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 188 | 79 | 0.581 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -146 | -343 | -1.344 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -200 | -523 | -1.617 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 105 | -55 | 1.529 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 492 | -161 | 1.329 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 443 | -151 | 1.340 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 465 | 184 | 0.604 | |
P2H4 | Diphosphine | 7 | A | 169 | 126 | -43 | 1.341 | |
H2S2 | Disulfane | 3 | A | 515 | 421 | -94 | 1.223 | |
SeF4 | Selenium tetrafluoride | 1 | A1 | 747 | 606 | -141 | 1.234 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 271 | -90 | 1.330 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 84 | -72 | 1.851 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 196 | -54 | 1.277 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 303 | -106 | 1.348 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 339 | -86 | 1.255 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 238 | -68 | 1.287 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1115 | -302 | 1.270 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 668 | -205 | 1.306 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 334 | -138 | 1.415 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 809 | -182 | 1.225 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 318 | -164 | 1.516 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 218 | -118 | 1.539 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 318 | -430 | 2.353 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 148 | -52 | 1.354 | |
PF+ | phosphorus monofluoride cation | 1 | Σ | 1043 | 833 | -211 | 1.253 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 458 | -157 | 1.343 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 200 | -101 | 1.505 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 136 | -47 | 1.345 |
FSSF | Difluorodisulfane | 6 | B | 320 | 214 | -106 | 1.494 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 367 | -82 | 1.225 | |
KrF2 | Krypton difluoride | 2 | Σu | 593 | 481 | -111 | 1.231 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 157 | -78 | 1.495 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 343 | -80 | 1.234 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 536 | -169 | 1.315 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 387 | -215 | 1.556 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 264 | -140 | 1.530 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 290 | -214 | 1.738 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 338 | -254 | 1.750 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 253 | -188 | 1.745 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 151 | -122 | 1.804 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 240 | -115 | 1.481 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 948 | -240 | 1.254 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 260 | -63 | 1.243 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 912 | -226 | 1.248 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 863 | -303 | 1.351 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 502 | -177 | 1.353 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 272 | -108 | 1.398 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 916 | -227 | 1.248 | |
HSSSH | trisulfane | 8 | B | 480 | 379 | -101 | 1.268 | |
HSSSH | trisulfane | 5 | A' | 240 | 156 | -84 | 1.543 | |
HSSSH | trisulfane | 8 | A" | 480 | 381 | -99 | 1.261 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 257 | -109 | 1.426 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 803 | -210 | 1.261 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 826 | -223 | 1.270 | |
HOClO | Chlorous acid | 3 | A | 978 | 756 | -222 | 1.294 | |
HOClO | Chlorous acid | 4 | A | 592 | 465 | -126 | 1.271 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 588 | -367 | 1.624 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 479 | -154 | 1.322 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 333 | -72 | 1.218 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 991 | -229 | 1.231 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2388 | -561 | 1.235 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 474 | -122 | 1.257 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 189 | -84 | 1.445 | |
H2O3 | Hydrogen trioxide | 8 | B | 776 | 626 | -151 | 1.241 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 309 | -97 | 1.316 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 217 | -73 | 1.339 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 641 | -168 | 1.262 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 468 | -109 | 1.233 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 109 | -103 | 1.952 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 351 | -88 | 1.249 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 669 | -158 | 1.236 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 580 | -205 | 1.352 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 207 | -352 | 2.697 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.641 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 363 | 127 | 0.649 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1091 | -281 | 1.258 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 282 | -84 | 1.298 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 770 | -266 | 1.345 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 460 | -140 | 1.306 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1050 | -359 | 1.342 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 340 | -118 | 1.347 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 618 | -181 | 1.294 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 238 | -75 | 1.314 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 634 | -215 | 1.339 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 1012 | -251 | 1.248 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 231 | -261 | 2.134 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 514 | -115 | 1.223 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 482 | -173 | 1.360 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 84 | -21 | 1.247 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 578 | -142 | 1.246 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 718 | -195 | 1.272 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 475 | -157 | 1.330 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 544 | -246 | 1.452 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 311 | -163 | 1.524 | |
H2POH | Phosphinous acid | 6 | A' | 797 | 650 | -147 | 1.227 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 210 | -165 | 1.789 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 94 | 47 | 0.507 | |
SF3 | Sulfur trifluoride | 1 | A' | 844 | 692 | -152 | 1.220 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 355 | -185 | 1.521 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 630 | 315 | 0.500 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2989 | 781 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2127 | 506 | 0.762 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 905 | -258 | 1.285 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 324 | -166 | 1.511 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 469 | -324 | 1.691 | |
ONNO | NO dimer | 2 | A1 | 239 | 396 | 156 | 0.605 | |
ONNO | NO dimer | 3 | A1 | 135 | 251 | 117 | 0.536 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 215 | 98 | 0.543 |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 561 | -138 | 1.247 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 320 | -83 | 1.260 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 160 | 60 | 0.627 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 933 | -217 | 1.233 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 428 | -124 | 1.289 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 186 | -91 | 1.490 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 141 | -129 | 1.912 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1184 | -303 | 1.256 | |
HSO3 | Hydroxysulfonyl radical | 2 | A | 1309 | 1024 | -285 | 1.278 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 772 | -524 | 1.679 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 749 | -348 | 1.464 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 527 | -232 | 1.440 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 339 | -199 | 1.587 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 113 | -27 | 1.241 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 839 | -363 | 1.433 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 664 | -346 | 1.522 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 216 | -84 | 1.388 |