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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

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 B1B95/STO-3G
Calculated values were scaled by 0.883.

Species Name mode Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 2 A1 1675 1355 -320 1.236
CCl4 Carbon tetrachloride 2 E 217 176 -41 1.230
C3H4O2 β–Propiolactone 13 A' 513 419 -94 1.224
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.687
C2H6O2S Dimethyl sulfone 5 A1 1121 874 -247 1.283
C2H6O2S Dimethyl sulfone 6 A1 1013 746 -267 1.357
C2H6O2S Dimethyl sulfone 7 A1 703 528 -175 1.332
C2H6O2S Dimethyl sulfone 8 A1 496 265 -231 1.874
C2H6O2S Dimethyl sulfone 9 A1 294 202 -92 1.458
C2H6O2S Dimethyl sulfone 13 A2 326 182 -144 1.792
C2H6O2S Dimethyl sulfone 17 B1 1269 944 -325 1.345
C2H6O2S Dimethyl sulfone 18 B1 986 779 -207 1.266
C2H6O2S Dimethyl sulfone 19 B1 396 251 -145 1.575
C2H6O2S Dimethyl sulfone 20 B1 262 104 -158 2.523
C2H6O2S Dimethyl sulfone 25 B2 958 783 -175 1.223
C2H6O2S Dimethyl sulfone 26 B2 771 514 -257 1.501
C2H6O2S Dimethyl sulfone 27 B2 465 254 -211 1.833
CH3COOH Acetic acid 18 A" 93 58 -35 1.603
CH3COOH Acetic acid 11 A' 657 458 -199 1.436
HCOOH Formic acid 7 A' 625 493 -132 1.268
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.367
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 546 -149 1.273
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 234 -74 1.314
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 296 -86 1.289
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 811 -195 1.240
CH3SOCH3 Dimethyl sulfoxide 7 A' 1102 902 -200 1.221
CH3OH Methyl alcohol 12 A" 200 363 163 0.552
CH3OH Methyl alcohol 12 A" 200 362 162 0.552
CH3OH Methyl alcohol 12 A" 200 363 163 0.552
CH3OH Methyl alcohol 12 A" 200 362 162 0.552
CH3CCl3 Ethane, 1,1,1-trichloro- 11 E 351 289 -62 1.213
CH3CCl3 Ethane, 1,1,1-trichloro- 12 E 239 199 -40 1.202
CH3CH2Cl Ethyl chloride 18 A" 251 209 -42 1.201
HCN+ hydrogen cyanide cation 3 Π 760 623 -137 1.220
CH2F2 Methane, difluoro- 4 A1 529 436 -92 1.211
CH3COCl Acetyl Chloride 10 A' 348 283 -65 1.230
CH3COCl Acetyl Chloride 15 A" 166 113 -53 1.468
HNCO Isocyanic acid 5 A' 577 438 -139 1.317
HNCO Isocyanic acid 6 A" 656 466 -190 1.408
CCl2O Phosgene 4 B1 580 463 -117 1.251
CHF3 Methane, trifluoro- 3 A1 700 560 -140 1.251
CHF3 Methane, trifluoro- 6 E 507 391 -116 1.297
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 190 -86 1.449
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.445
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 190 -86 1.449
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.445
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 209 -44 1.210
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 210 -43 1.206
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 209 -44 1.210
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 210 -43 1.206
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 440 -110 1.251
CH3CHF2 Ethane, 1,1-difluoro- 11 A' 468 387 -81 1.211
CHF2Cl difluorochloromethane 4 A' 812 676 -136 1.200
CHF2Cl difluorochloromethane 6 A' 413 337 -76 1.224
CHF2Cl difluorochloromethane 9 A" 366 287 -79 1.274
CH3NO2 Methane, nitro- 9 A' 603 489 -114 1.233
CH3NO2 Methane, nitro- 11 A" 1583 3109 1526 0.509
CF4 Carbon tetrafluoride 4 T2 631 475 -156 1.329
CF3Br Bromotrifluoromethane 2 A1 760 628 -132 1.210
CF3Br Bromotrifluoromethane 5 E 547 430 -117 1.271
CF3Br Bromotrifluoromethane 6 E 306 246 -60 1.243
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.469
CBr2F2 Methane, dibromodifluoro- 4 A1 168 138 -30 1.216
CF3Cl Methane, chlorotrifluoro- 2 A1 781 643 -138 1.215
CF3Cl Methane, chlorotrifluoro- 3 A1 476 370 -106 1.286
CF3Cl Methane, chlorotrifluoro- 5 E 563 436 -127 1.291
CF3Cl Methane, chlorotrifluoro- 6 E 350 259 -91 1.352
CF4 Carbon tetrafluoride 2 E 435 318 -117 1.369
C3F8 perfluoropropane 4 A1 781 650 -131 1.202
C3F8 perfluoropropane 5 A1 665 534 -131 1.245
C3F8 perfluoropropane 6 A1 547 425 -122 1.288
C3F8 perfluoropropane 7 A1 383 285 -98 1.343
C3F8 perfluoropropane 8 A1 318 228 -90 1.393
C3F8 perfluoropropane 9 A1 151 88 -63 1.718
C3F8 perfluoropropane 11 A2 537 441 -96 1.218
C3F8 perfluoropropane 12 A2 347 263 -84 1.321
C3F8 perfluoropropane 13 A2 276 148 -128 1.871
C3F8 perfluoropropane 17 B1 618 492 -126 1.256
C3F8 perfluoropropane 18 B1 461 349 -112 1.321
C3F8 perfluoropropane 19 B1 219 130 -89 1.680
C3F8 perfluoropropane 23 B2 1008 833 -175 1.210
C3F8 perfluoropropane 24 B2 731 578 -153 1.264
C3F8 perfluoropropane 25 B2 537 413 -124 1.300
C3F8 perfluoropropane 26 B2 337 248 -89 1.360
C3F8 perfluoropropane 27 B2 276 182 -94 1.515
CFCl3 Trichloromonofluoromethane 3 A1 350 282 -68 1.243
CFCl3 Trichloromonofluoromethane 6 E 241 192 -49 1.254
CF2Cl2 difluorodichloromethane 3 A1 458 373 -85 1.226
CF2Cl2 difluorodichloromethane 4 A1 262 199 -63 1.316
CF2Cl2 difluorodichloromethane 5 A2 322 247 -75 1.301
CF2Cl2 difluorodichloromethane 7 B1 437 357 -80 1.224
CF2Cl2 difluorodichloromethane 9 B2 446 349 -97 1.280
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 203 -47 1.234
CHClCCl2 Trichloroethylene 8 A' 277 229 -48 1.212
CHClCCl2 Trichloroethylene 9 A' 178 128 -50 1.386
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 479 -153 1.319
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 306 -89 1.292
CHOCH(CH3)CH3 Propanal, 2-methyl- 31 A" 351 282 -69 1.246
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 183 -44 1.241
C6H5NO2 Nitrobenzene 11 A1 851 705 -146 1.207
C6H5NO2 Nitrobenzene 13 A1 399 316 -83 1.262
C6H5NO2 Nitrobenzene 22 B1 675 543 -132 1.243
C6H5NO2 Nitrobenzene 24 B1 180 147 -33 1.228
C6H5NO2 Nitrobenzene 35 B2 531 428 -103 1.241
C6H5NO2 Nitrobenzene 36 B2 265 165 -100 1.605
C6H5CHO benzaldehyde 25 A' 224 167 -57 1.338
C6H4O2 parabenzoquinone 30 B3u 109 76 -33 1.433
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 63 -55 1.865
CH2BrCH2Br Ethane, 1,2-dibromo- 18 Bu 193 153 -40 1.262
C6H4O2 parabenzoquinone 27 B3g 476 396 -80 1.202
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 97 -26 1.267
CH2ClCH2Cl Ethane, 1,2-dichloro- 18 Bu 222 184 -38 1.209
C3H3N acrylonitrile 15 A" 362 300 -62 1.208
C3H6O 2-Propen-1-ol 22 A 377 288 -90 1.312
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.417
C2H2O2 Ethanedial 12 Bu 339 281 -58 1.208
CH3OCHO methyl formate 16 A" 1032 841 -191 1.227
C5H12 Pentane 23 A2 131 99 -32 1.320
C3H2N2 Malononitrile 6 A1 167 128 -39 1.309
C4H4N2 Succinonitrile 17 Bg 387 320 -67 1.208
C6H12 Cyclohexane 6 A1g 383 318 -65 1.204
C6H12 Cyclohexane 32 Eu 248 197 -51 1.258
C3H6O3 1,3,5-Trioxane 6 A1 749 618 -131 1.211
C3H6O3 1,3,5-Trioxane 7 A1 476 386 -90 1.234
C3H6O3 1,3,5-Trioxane 20 E 307 253 -54 1.214
C5H11N Piperidine 45 A" 254 209 -45 1.214
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 129 -64 1.497
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 153 -43 1.285
C2F4 Tetrafluoroethylene 3 Ag 394 316 -78 1.248
C2F4 Tetrafluoroethylene 4 Au 190 156 -34 1.215
C2F4 Tetrafluoroethylene 6 B1u 558 445 -113 1.255
C2F4 Tetrafluoroethylene 7 B2g 508 366 -142 1.390
C2F4 Tetrafluoroethylene 9 B2u 218 154 -64 1.411
CH3CH2CHO Propanal 15 A' 271 201 -70 1.349
CH3CH2CHO Propanal 23 A" 220 182 -38 1.211
CH3CH2CHO Propanal 24 A" 135 82 -53 1.654
C4H9N Pyrrolidine 19 A' 299 245 -54 1.218
C4H8O2 1,4-Dioxane 10 Ag 424 352 -72 1.204
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.435
CO2 Carbon dioxide 3 Πu 667 440 -227 1.514
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.229
C5H8 Cyclopentene 15 A' 904 753 -151 1.201
C5H8 Cyclopentene 18 A' 254 60 -194 4.244
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 125 -48 1.382
CHClCHCl Ethene, 1,2-dichloro-, (E)- 12 Bu 250 197 -53 1.269
C4H8 cyclobutane 6 A1 199 100 -99 1.990
C3H4N2 1H-Pyrazole 21 A" 516 401 -115 1.286
C3H3NO Isoxazole 7 A' 1373 1141 -232 1.204
C3H4N2 1H-Imidazole 21 A" 539 437 -102 1.234
C2H3N3 1H-1,2,4-Triazole 14 A" 990 789 -201 1.255
C2H3N3 1H-1,2,4-Triazole 18 A" 640 429 -211 1.490
CH2N4 1H-Tetrazole 12 A" 906 744 -162 1.217
CH2N4 1H-Tetrazole 15 A" 578 437 -141 1.323
C2H4O3 trioxolane124 21 B 193 94 -99 2.055
C4H4N2 Pyridazine 13 A2 421 317 -104 1.330
C2H2N4 sym-tetrazine 5 Au 335 231 -104 1.450
C2H2N4 sym-tetrazine 13 B2u 883 693 -190 1.274
C2H2N4 sym-tetrazine 18 B3u 254 186 -68 1.363
N2H4 Hydrazine 7 A 377 310 -67 1.216
CH2NN diazomethane 9 B2 420 318 -102 1.319
C2H5F fluoroethane 18 A" 243 190 -53 1.279
COFCl Carbonic chloride fluoride 4 A' 501 409 -92 1.224
COFCl Carbonic chloride fluoride 5 A' 415 326 -89 1.272
COFCl Carbonic chloride fluoride 6 A" 667 515 -152 1.295
CF2O Carbonic difluoride 3 A1 584 441 -143 1.324
CF2O Carbonic difluoride 4 B1 774 563 -211 1.376
CF2O Carbonic difluoride 6 B2 626 479 -147 1.306
CF3CN Acetonitrile, trifluoro- 2 A1 1227 991 -236 1.238
CF3CN Acetonitrile, trifluoro- 4 A1 522 401 -121 1.300
CF3CN Acetonitrile, trifluoro- 7 E 463 361 -102 1.281
CF3CN Acetonitrile, trifluoro- 8 E 196 142 -54 1.383
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.418
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C4H6O2 2,3-Butanedione 10 Ag 369 298 -71 1.238
C4H6O2 2,3-Butanedione 9 Ag 614 465 -149 1.320
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 286 -79 1.275
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 426 -114 1.266
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 123 -102 1.830
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 474 -132 1.279
HOCN cyanic acid 5 A' 460 363 -97 1.268
NH2CN cyanamide 9 A" 435 350 -85 1.243
NH2CN cyanamide 6 A' 487 399 -88 1.221
CH2CO Ketene 6 B1 528 417 -111 1.267
OCS Carbonyl sulfide 3 Π 520 405 -115 1.285
C3O2 Carbon suboxide 5 Πg 573 459 -114 1.250
C3O2 Carbon suboxide 7 Πu 61 116 55 0.527
CH3COF Acetyl fluoride 9 A' 598 493 -105 1.213
CH3COF Acetyl fluoride 10 A' 420 343 -77 1.223
CH3COF Acetyl fluoride 15 A" 123 74 -49 1.664
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 203 -42 1.209
C5H8 1,4-Pentadiene 15 A 421 333 -88 1.264
C5H8 1,4-Pentadiene 16 A 137 262 125 0.522
C5H8 1,4-Pentadiene 17 A 102 69 -33 1.476
C6H10 1,5-Hexadiene 41 Bu 552 459 -93 1.203
C6H10 1,5-Hexadiene 14 Ag 351 244 -107 1.438
C6H10 1,5-Hexadiene 29 Bg 264 162 -102 1.626
COBr2 Carbonic dibromide 4 B1 757 450 -307 1.683
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.512
CH3NO3 Methyl nitrate 10 A' 657 515 -142 1.277
CH3NO3 Methyl nitrate 11 A' 578 430 -148 1.344
CH3NO3 Methyl nitrate 12 A' 340 267 -73 1.274
CH3NO3 Methyl nitrate 16 A" 758 498 -260 1.521
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.237
C2F2 difluoroacetylene 4 Πg 270 100 -170 2.696
CH3ONO Methyl nitrite 15 A" 186 145 -41 1.284
C6H8 1,4-Cyclohexadiene 19 B1u 108 83 -25 1.303
CO+ carbon monoxide cation 1 Σ 2214 1812 -402 1.222
CO+ carbon monoxide cation 1 Σ 2214 1812 -402 1.222
CO+ carbon monoxide cation 1 Σ 2214 1812 -402 1.222
CO+ carbon monoxide cation 1 Σ 2214 1812 -402 1.222
CH2D2 methane-d2 6 B1 3013 2338 -675 1.289
CH2D2 methane-d2 8 B2 2234 3150 916 0.709
C4H2N2 Fumaronitrile 18 Bu 148 118 -30 1.252
C6H8 1,3,5-Hexatriene, (E)- 35 Bu 590 481 -109 1.226
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 130 -40 1.306
C4N2 2-Butynedinitrile 3 Σg 692 546 -146 1.266
GeO2 Germanium dioxide 2 Σu 1062 796 -265 1.333
GeO2 Germanium dioxide 3 Πu 196 115 -80 1.700
LiOH lithium hydroxide 3 Π 257 655 398 0.392
Si2H6 disilane 4 A1u 131 102 -29 1.283
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.463
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.387
FCN Cyanogen fluoride 3 Π 451 370 -81 1.217
CH3OCH2CN Methoxyacetonitrile 13 A' 586 483 -103 1.212
CH3OCH2CN Methoxyacetonitrile 15 A' 243 154 -89 1.580
CH3OCH2CN Methoxyacetonitrile 24 A" 113 82 -31 1.379
CCl2 dichloromethylene 2 A1 335 268 -67 1.250
C2H5 Ethyl radical 9 A' 528 391 -137 1.351
C6H5O phenoxy radical 6 A1 1397 1132 -265 1.234
C6H5O phenoxy radical 30 B2 446 361 -85 1.237
C2H Ethynyl radical 3 Π 372 534 163 0.695
CF2 Difluoromethylene 2 A1 667 552 -115 1.207
CF3 Trifluoromethyl radical 2 A1 701 540 -161 1.298
CF3 Trifluoromethyl radical 4 E 509 398 -110 1.277
C4H9N Cyclobutylamine 21 A' 174 105 -69 1.656
C4H9N Cyclobutylamine 36 A" 240 197 -43 1.217
SF6 Sulfur Hexafluoride 6 T2u 347 202 -145 1.715
SF6 Sulfur Hexafluoride 5 T2g 525 290 -235 1.813
SF6 Sulfur Hexafluoride 4 T1u 616 349 -267 1.765
SF6 Sulfur Hexafluoride 1 A1g 774 565 -208 1.368
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 87 -271 4.126
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 137 -127 1.923
OH Hydroxyl radical 1 Σ 3738 3192 -546 1.171
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 833 -303 1.363
CH2OH Hydroxymethyl radical 9 A 234 494 260 0.473
SO2F2 Sulfuryl fluoride 9 B2 553 276 -277 2.006
SO2F2 Sulfuryl fluoride 8 B2 1502 950 -552 1.580
SO2F2 Sulfuryl fluoride 7 B1 539 245 -294 2.199
SO2F2 Sulfuryl fluoride 6 B1 885 650 -235 1.362
SO2F2 Sulfuryl fluoride 5 A2 388 190 -198 2.045
SO2F2 Sulfuryl fluoride 4 A1 385 189 -196 2.034
SO2F2 Sulfuryl fluoride 3 A1 544 260 -284 2.089
SO2F2 Sulfuryl fluoride 2 A1 848 610 -238 1.390
SO2F2 Sulfuryl fluoride 1 A1 1269 835 -434 1.521
C3H3 Propargyl radical 6 B1 687 533 -154 1.289
NF2 Difluoroamino radical 2 A1 573 476 -97 1.203
CHOCHCHCH3 2-Butenal 18 A' 230 174 -56 1.322
CCl+ carbon monochloride cation 1 Σ 1175 940 -235 1.250
C4H6 Methylenecyclopropane 17 B1 360 288 -72 1.249
SO3 Sulfur trioxide 1 A1' 1065 712 -353 1.497
SO3 Sulfur trioxide 2 A2" 498 163 -335 3.051
SO3 Sulfur trioxide 3 E' 1391 918 -473 1.516
SO3 Sulfur trioxide 4 E' 530 252 -278 2.102
C2Cl2+ dichloroacetylene cation 5 Πu 233 158 -75 1.477
H2O2 Hydrogen peroxide 4 A 371 121 -250 3.060
SiO2 silicon dioxide 2 Σu 1416 1166 -250 1.215
SiO2 silicon dioxide 3 Πu 273 108 -164 2.515
H2O Water 1 A1 3657 3235 -422 1.130
BF3 Borane, trifluoro- 2 A2" 691 561 -130 1.232
BF3+ boron trifluoride cation 3 E' 1662 586 -1075 2.833
BF3+ boron trifluoride cation 4 E' 411 -334 -745 -1.230
NaH sodium hydride 1 Σ 1172 1787 615 0.656
NaH sodium hydride 1 Σ 1172 1787 615 0.656
NaH sodium hydride 1 Σ 1172 1787 615 0.656
NaH sodium hydride 1 Σ 1172 1787 615 0.656
HCl+ hydrogen chloride cation 1 Σ 2674 2253 -420 1.187
SeO2 Selenium dioxide 1 A1 922 726 -196 1.271
SeO2 Selenium dioxide 2 A1 373 283 -89 1.315
SeO2 Selenium dioxide 3 B2 966 740 -225 1.304
SO2 Sulfur dioxide 1 A1 1151 895 -257 1.287
SO2 Sulfur dioxide 2 A1 518 366 -152 1.415
SO2 Sulfur dioxide 3 B2 1362 952 -410 1.430
HF Hydrogen fluoride 1 Σ 4138 3473 -666 1.192
MgH2 magnesium dihydride 2 Σu 1572 2091 519 0.752
HNO3 Nitric acid 6 A' 647 469 -178 1.381
HNO3 Nitric acid 7 A' 579 375 -204 1.544
HNO3 Nitric acid 8 A" 762 501 -261 1.520
HClO4 perchloric acid 2 A' 1307 910 -397 1.436
HClO4 perchloric acid 3 A' 1180 593 -587 1.990
HClO4 perchloric acid 4 A' 1038 523 -515 1.985
HClO4 perchloric acid 5 A' 711 403 -308 1.764
HClO4 perchloric acid 6 A' 569 175 -394 3.246
HClO4 perchloric acid 7 A' 548 166 -382 3.297
HClO4 perchloric acid 8 A' 405 137 -268 2.955
HClO4 perchloric acid 9 A" 1242 593 -649 2.094
HClO4 perchloric acid 10 A" 576 178 -398 3.241
HClO4 perchloric acid 11 A" 408 136 -272 2.990
HClO4 perchloric acid 12 A" 191 -75 -266 -2.557
ClFO3 Perchloryl fluoride 1 A1 1061 539 -522 1.968
ClFO3 Perchloryl fluoride 2 A1 715 416 -299 1.720
ClFO3 Perchloryl fluoride 3 A1 549 171 -378 3.211
ClFO3 Perchloryl fluoride 4 E 1315 615 -700 2.140
ClFO3 Perchloryl fluoride 5 E 589 178 -411 3.310
ClFO3 Perchloryl fluoride 6 E 405 132 -273 3.063
GaF3 Gallium trifluoride 2 A2" 202 117 -85 1.721
GaF3 Gallium trifluoride 3 E' 745 287 -458 2.600
GaF3 Gallium trifluoride 4 E' 192 -337 -529 -0.570
PCl3 Phosphorus trichloride 4 E 198 155 -43 1.276
SF4 Sulfur tetrafluoride 4 A1 228 87 -141 2.613
SF4 Sulfur tetrafluoride 9 B2 475 337 -138 1.409
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.439
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.418
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.439
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.418
AlF3 Aluminum trifluoride 4 E' 263 202 -61 1.304
AlF3 Aluminum trifluoride 4 E' 263 203 -60 1.294
AlF3 Aluminum trifluoride 4 E' 263 202 -61 1.304
AlF3 Aluminum trifluoride 4 E' 263 203 -60 1.294
PF5 Phosphorus pentafluoride 1 A1' 816 612 -204 1.334
PF5 Phosphorus pentafluoride 4 A2" 575 377 -198 1.524
PF5 Phosphorus pentafluoride 5 E' 1024 826 -198 1.240
PF5 Phosphorus pentafluoride 6 E' 533 342 -191 1.558
PF5 Phosphorus pentafluoride 7 E' 174 81 -93 2.136
PF5 Phosphorus pentafluoride 8 E" 520 330 -190 1.578
H2SO4 Sulfuric acid 3 A 1136 809 -327 1.405
H2SO4 Sulfuric acid 4 A 831 575 -256 1.445
H2SO4 Sulfuric acid 5 A 548 265 -283 2.067
H2SO4 Sulfuric acid 6 A 422 236 -186 1.790
H2SO4 Sulfuric acid 7 A 379 171 -207 2.212
H2SO4 Sulfuric acid 8 A 224 140 -84 1.605
H2SO4 Sulfuric acid 10 B 1452 1159 -294 1.254
H2SO4 Sulfuric acid 11 B 1157 910 -246 1.271
H2SO4 Sulfuric acid 12 B 882 615 -267 1.434
H2SO4 Sulfuric acid 13 B 558 261 -297 2.136
H2SO4 Sulfuric acid 14 B 506 247 -259 2.049
H2SO4 Sulfuric acid 15 B 288 208 -80 1.382
HN3 hydrogen azide 5 A' 534 376 -159 1.422
HN3 hydrogen azide 6 A" 607 425 -182 1.429
SOCl2 thionyl chloride 1 A' 1251 1029 -222 1.216
SOCl2 thionyl chloride 3 A' 344 270 -74 1.276
SOCl2 thionyl chloride 4 A' 194 121 -73 1.606
SOCl2 thionyl chloride 6 A" 284 226 -58 1.258
PF3 Phosphorus trifluoride 2 A1 487 371 -116 1.314
PF3 Phosphorus trifluoride 4 E 344 276 -68 1.245
SF4 Sulfur tetrafluoride 1 A1 892 671 -221 1.329
SF4 Sulfur tetrafluoride 3 A1 532 350 -182 1.521
SiF4 Silicon tetrafluoride 1 A1 800 618 -182 1.295
SiF4 Silicon tetrafluoride 2 E 268 195 -73 1.373
SiF4 Silicon tetrafluoride 4 T2 389 279 -110 1.393
AsF5 Arsenic pentafluoride 1 A1' 734 576 -158 1.275
AsF5 Arsenic pentafluoride 2 A1' 644 532 -112 1.211
AsF5 Arsenic pentafluoride 4 A2" 400 299 -101 1.340
AsF5 Arsenic pentafluoride 5 E' 811 635 -176 1.276
AsF5 Arsenic pentafluoride 6 E' 372 264 -108 1.407
AsF5 Arsenic pentafluoride 7 E' 123 56 -67 2.212
AsF5 Arsenic pentafluoride 8 E" 386 283 -103 1.364
BeF2 Beryllium fluoride 3 Πu 343 254 -89 1.348
BrF3 Bromine trifluoride 1 A1 675 526 -149 1.282
BrF3 Bromine trifluoride 4 B1 242 166 -76 1.458
FNO Nitrosyl fluoride 1 A' 1844 1472 -372 1.252
FNO3 Fluorine nitrate 7 A' 303 233 -70 1.301
FNO3 Fluorine nitrate 8 A" 709 465 -244 1.524
FNO3 Fluorine nitrate 9 A" 152 126 -26 1.202
F2SO Thionyl Fluoride 1 A' 1335 967 -368 1.381
F2SO Thionyl Fluoride 3 A' 530 346 -184 1.533
F2SO Thionyl Fluoride 4 A' 378 241 -137 1.569
F2SO Thionyl Fluoride 6 A" 393 264 -128 1.484
FOOF Perfluoroperoxide 2 A 630 944 314 0.667
FOOF Perfluoroperoxide 4 A 202 148 -54 1.364
FOOF Perfluoroperoxide 5 B 614 1119 505 0.549
NF3 Nitrogen trifluoride 2 A1 647 526 -121 1.230
NF3 Nitrogen trifluoride 4 E 492 382 -110 1.286
SO2Cl2 Sulfuryl chloride 8 B2 1434 952 -482 1.507
SO2Cl2 Sulfuryl chloride 9 B2 362 211 -151 1.718
NH2OH hydroxylamine 9 A" 386 206 -180 1.875
N2O Nitrous oxide 3 Π 589 394 -195 1.494
HSO3F Fluorosulfonic acid 2 A 1486 1134 -352 1.310
HSO3F Fluorosulfonic acid 3 A 1243 927 -316 1.341
HSO3F Fluorosulfonic acid 4 A 1150 819 -331 1.404
HSO3F Fluorosulfonic acid 5 A 896 634 -262 1.414
HSO3F Fluorosulfonic acid 6 A 823 585 -238 1.406
HSO3F Fluorosulfonic acid 7 A 562 261 -301 2.154
HSO3F Fluorosulfonic acid 8 A 551 259 -292 2.129
HSO3F Fluorosulfonic acid 9 A 518 247 -271 2.097
HSO3F Fluorosulfonic acid 10 A 409 235 -174 1.744
HSO3F Fluorosulfonic acid 11 A 390 177 -213 2.207
HSO3F Fluorosulfonic acid 12 A 266 161 -105 1.652
ClF3 Chlorine trifluoride 1 A1 752 562 -190 1.339
ClF3 Chlorine trifluoride 3 A1 328 259 -69 1.264
ClF3 Chlorine trifluoride 4 B1 328 182 -146 1.803
ClF3 Chlorine trifluoride 6 B2 442 298 -144 1.484
SO2Cl2 Sulfuryl chloride 1 A1 1205 848 -357 1.421
SO2Cl2 Sulfuryl chloride 2 A1 577 391 -186 1.474
SO2Cl2 Sulfuryl chloride 3 A1 408 240 -168 1.701
SO2Cl2 Sulfuryl chloride 4 A1 218 110 -108 1.984
SO2Cl2 Sulfuryl chloride 5 A2 282 155 -127 1.815
SO2Cl2 Sulfuryl chloride 6 B1 586 401 -185 1.460
SO2Cl2 Sulfuryl chloride 7 B1 388 213 -175 1.820
PCl5 Phosphorus pentachloride 8 E" 261 196 -65 1.331
O3 Ozone 2 A1 705 552 -153 1.277
OClO Chlorine dioxide 1 A1 946 660 -286 1.433
OClO Chlorine dioxide 2 A1 448 221 -227 2.026
OClO Chlorine dioxide 3 B2 1110 630 -480 1.762
NO2 Nitrogen dioxide 2 A1 750 559 -191 1.342
NCl3 nitrogen trichloride 4 E 257 209 -48 1.230
Cl3PO Phosphoryl chloride 1 A1 1322 1077 -245 1.228
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.420
Cl3PO Phosphoryl chloride 4 E 590 487 -103 1.211
Cl3PO Phosphoryl chloride 5 E 333 225 -108 1.479
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.458
SiCl4 Silane, tetrachloro- 2 E 150 122 -28 1.227
SiCl4 Silane, tetrachloro- 4 T2 221 183 -38 1.208
PCl5 Phosphorus pentachloride 2 A1' 370 302 -68 1.227
PCl5 Phosphorus pentachloride 4 A2" 299 232 -67 1.288
PCl5 Phosphorus pentachloride 6 E' 273 209 -64 1.308
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.665
N2O4 Dinitrogen tetroxide 11 B3g 480 366 -114 1.313
N2O4 Dinitrogen tetroxide 12 B3u 425 279 -146 1.522
N2O3 Dinitrogen trioxide 4 A' 773 639 -134 1.210
H3BO3 Boric acid 4 A" 666 544 -123 1.225
H3BO3 Boric acid 9 E' 432 355 -77 1.216
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.508
ClNO2 Nitryl chloride 6 B2 408 312 -96 1.307
NaK Sodium Potassium 1 Σ 124 243 119 0.511
N2O4 Dinitrogen tetroxide 2 Ag 807 659 -148 1.224
N2O4 Dinitrogen tetroxide 4 Au 82 67 -15 1.216
N2O4 Dinitrogen tetroxide 6 B1u 755 549 -206 1.375
N2O4 Dinitrogen tetroxide 7 B2g 657 460 -197 1.427
N2O4 Dinitrogen tetroxide 9 B2u 265 76 -189 3.504
C4 Carbon tetramer 4 Πg 323 241 -82 1.342
C4 Carbon tetramer 5 Πu 160 125 -35 1.282
F3PO Phosphoryl fluoride 2 A1 873 644 -229 1.356
F3PO Phosphoryl fluoride 3 A1 472 305 -167 1.546
F3PO Phosphoryl fluoride 4 E 991 775 -216 1.279
F3PO Phosphoryl fluoride 5 E 482 265 -217 1.817
F3PO Phosphoryl fluoride 6 E 336 197 -139 1.704
ClNO2 Nitryl chloride 2 A1 793 629 -164 1.261
ClNO2 Nitryl chloride 4 B1 652 464 -188 1.405
Li2O dilithium oxide 3 Πu 112 174 62 0.643
C3 carbon trimer 3 Πu 63 144 81 0.439
C3 carbon trimer 3 Πu 63 152 88 0.418
C3 carbon trimer 3 Πu 63 144 81 0.439
C3 carbon trimer 3 Πu 63 152 88 0.418
F3PO Phosphoryl fluoride 1 A1 1417 1066 -351 1.329
KrF2 Krypton difluoride 1 Σg 449 337 -112 1.333
KrF2 Krypton difluoride 3 Πu 235 145 -90 1.616
NH Imidogen 1 Σ 3283 2880 -402 1.140
CuH Copper monohydride 1 Σ 1941 1505 -436 1.289
CuH Copper monohydride 1 Σ 1941 1505 -436 1.289
CuH Copper monohydride 1 Σ 1941 1505 -436 1.289
CuH Copper monohydride 1 Σ 1941 1505 -436 1.289
SO+ sulfur monoxide cation 1 Σ 1360 1126 -234 1.208
P2H4 H2PPH2 7 A 169 109 -60 1.550
GaCl3 Gallium trichloride 4 E' 131 41 -90 3.195
NH2- amino anion 1 A1 3122 2569 -553 1.215
NH2- amino anion 3 B2 3190 2673 -517 1.194
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1192 -331 1.277
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 289 -75 1.260
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 320 -103 1.324
SF5Cl sulfur chloropentafluoride 2 A1 707 564 -143 1.254
SF5Cl sulfur chloropentafluoride 3 A1 602 395 -207 1.524
SF5Cl sulfur chloropentafluoride 4 A1 402 285 -117 1.411
SF5Cl sulfur chloropentafluoride 5 B1 625 293 -332 2.131
SF5Cl sulfur chloropentafluoride 7 B2 505 198 -307 2.548
SF5Cl sulfur chloropentafluoride 9 E 579 338 -241 1.711
SF5Cl sulfur chloropentafluoride 10 E 441 259 -182 1.703
SF5Cl sulfur chloropentafluoride 11 E 397 159 -238 2.502
AlF2Cl Aluminum chloride difluoride 3 A1 250 197 -53 1.269
AlF2Cl Aluminum chloride difluoride 4 B1 260 200 -60 1.299
CaF Calcuium monofluoride 1 Σ 581 424 -157 1.369
GaF Gallium monofluoride 1 Σ 622 1039 416 0.599
DF Hydrofluoric acid-d 1 Σ 2998 2518 -481 1.191
OBrO OBrO 3 B2 849 603 -246 1.408
FO2 Dioxygen monofluoride 1 A' 1487 1189 -298 1.251
FO2 Dioxygen monofluoride 2 A' 579 996 417 0.581
ClOO chloroperoxy radical 3 A' 201 320 119 0.629
PN+ phosphorus nitride cation 1 Σ 1200 981 -219 1.224
H3O+ hydronium 2 A1 954 784 -170 1.218
SSO Disulfur monoxide 1 A' 1166 921 -245 1.266
SSO Disulfur monoxide 3 A' 380 296 -84 1.282
OBrO OBrO 1 A1 799 625 -175 1.280
OBrO OBrO 2 A1 312 209 -104 1.496
ClONO2 Chlorine nitrate 6 A' 434 355 -79 1.221
ClONO2 Chlorine nitrate 7 A' 273 191 -82 1.431
ClONO2 Chlorine nitrate 8 A" 711 479 -232 1.485
ClONO2 Chlorine nitrate 9 A" 124 92 -32 1.345
GeH2 germylene 1 A1 1856 1095 -761 1.695
Na2 Sodium diatomic 1 Σg 159 427 268 0.372
H2POH Phosphinous acid 9 A" 375 157 -218 2.386
Mg2 Magnesium diatomic 1 Σg 51 261 210 0.196
Mg2 Magnesium diatomic 1 Σg 51 261 210 0.196
Mg2 Magnesium diatomic 1 Σg 51 261 210 0.196
Mg2 Magnesium diatomic 1 Σg 51 261 210 0.196
SF3 Sulfur trifluoride 5 A" 682 524 -158 1.301
Al2 Aluminum diatomic 1 Σg 286 433 147 0.660
NCO isocyanato radical 1 Σ 1921 1520 -401 1.264
NCO isocyanato radical 3 Π 535 409 -127 1.311
H2OH2O water dimer 3 A' 3601 3171 -430 1.136
H2OH2O water dimer 6 A' 311 546 235 0.570
H2OH2O water dimer 7 A' 143 339 196 0.422
H2OH2O water dimer 8 A' 103 289 186 0.356
H2OH2O water dimer 10 A" 523 817 294 0.640
H2OH2O water dimer 11 A" 108 337 229 0.320
F3- trifluoride anion 2 Σu 550 803 253 0.685
ZnCH2 Zinc methylene 3 A1 514 757 243 0.678
ZnCH2 Zinc methylene 6 B2 544 357 -187 1.524
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.245
ONONO Nitrosyl nitrite 9 B2 380 580 200 0.655