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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
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
CH3OH Methyl alcohol 12 A" 200 363 163 0.552
CH3OH Methyl alcohol 12 A" 200 362 162 0.552
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 546 -149 1.273
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.367
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
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.687
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
C3H4O2 β–Propiolactone 13 A' 513 419 -94 1.224
CCl4 Carbon tetrachloride 2 E 217 176 -41 1.230
CH3OH Methyl alcohol 12 A" 200 363 163 0.552
CH3OH Methyl alcohol 12 A" 200 362 162 0.552
CH3SOCH3 Dimethyl sulfoxide 7 A' 1102 902 -200 1.221
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 811 -195 1.240
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 296 -86 1.289
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 234 -74 1.314
HCN+ hydrogen cyanide cation 3 Π 760 623 -137 1.220
CH3CH2Cl Ethyl chloride 18 A" 251 209 -42 1.201
CH2F2 Methane, difluoro- 4 A1 529 436 -92 1.211
HNCO Isocyanic acid 5 A' 577 438 -139 1.317
HNCO Isocyanic acid 6 A" 656 466 -190 1.408
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
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
CCl2O Phosgene 4 B1 580 463 -117 1.251
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
CH3COCl Acetyl Chloride 10 A' 348 283 -65 1.230
CH3COCl Acetyl Chloride 15 A" 166 113 -53 1.468
CH3CHF2 Ethane, 1,1-difluoro- 11 A' 468 387 -81 1.211
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 440 -110 1.251
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
CH3NO2 Methane, nitro- 9 A' 603 489 -114 1.233
CH3NO2 Methane, nitro- 11 A" 1583 3109 1526 0.509
CHF3 Methane, trifluoro- 3 A1 700 560 -140 1.251
CHF3 Methane, trifluoro- 6 E 507 391 -116 1.297
CFCl3 Trichloromonofluoromethane 3 A1 350 282 -68 1.243
CFCl3 Trichloromonofluoromethane 6 E 241 192 -49 1.254
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
CF4 Carbon tetrafluoride 4 T2 631 475 -156 1.329
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.469
CBr2F2 Methane, dibromodifluoro- 4 A1 168 138 -30 1.216
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
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
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
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
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
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 203 -47 1.234
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 27 B3g 476 396 -80 1.202
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
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 97 -26 1.267
CH2ClCH2Cl Ethane, 1,2-dichloro- 18 Bu 222 184 -38 1.209
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.417
C3H6O 2-Propen-1-ol 22 A 377 288 -90 1.312
C3H3N acrylonitrile 15 A" 362 300 -62 1.208
C5H12 Pentane 23 A2 131 99 -32 1.320
CH3OCHO methyl formate 16 A" 1032 841 -191 1.227
C2H2O2 Ethanedial 12 Bu 339 281 -58 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
C3H2N2 Malononitrile 6 A1 167 128 -39 1.309
C4H4N2 Succinonitrile 17 Bg 387 320 -67 1.208
C5H11N Piperidine 45 A" 254 209 -45 1.214
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
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 153 -43 1.285
CO2 Carbon dioxide 3 Πu 667 440 -227 1.514
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 129 -64 1.497
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
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.229
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
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
C2H3N3 1H-1,2,4-Triazole 18 A" 640 429 -211 1.490
C3H4N2 1H-Pyrazole 21 A" 516 401 -115 1.286
C4H8 cyclobutane 6 A1 199 100 -99 1.990
C2H3N3 1H-1,2,4-Triazole 14 A" 990 789 -201 1.255
C3H3NO Isoxazole 7 A' 1373 1141 -232 1.204
C3H4N2 1H-Imidazole 21 A" 539 437 -102 1.234
C2H4O3 trioxolane124 21 B 193 94 -99 2.055
CH2N4 1H-Tetrazole 12 A" 906 744 -162 1.217
CH2N4 1H-Tetrazole 15 A" 578 437 -141 1.323
C4H4N2 Pyridazine 13 A2 421 317 -104 1.330
N2H4 Hydrazine 7 A 377 310 -67 1.216
C2H2N4 sym-tetrazine 13 B2u 883 693 -190 1.274
C2H2N4 sym-tetrazine 18 B3u 254 186 -68 1.363
CH2NN diazomethane 9 B2 420 318 -102 1.319
C2H2N4 sym-tetrazine 5 Au 335 231 -104 1.450
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 6 B2 626 479 -147 1.306
CF2O Carbonic difluoride 4 B1 774 563 -211 1.376
CF2O Carbonic difluoride 3 A1 584 441 -143 1.324
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
HOCN cyanic acid 5 A' 460 363 -97 1.268
CF3CN Acetonitrile, trifluoro- 8 E 196 142 -54 1.383
CF3CN Acetonitrile, trifluoro- 7 E 463 361 -102 1.281
CF3CN Acetonitrile, trifluoro- 4 A1 522 401 -121 1.300
CF3CN Acetonitrile, trifluoro- 2 A1 1227 991 -236 1.238
CH2CO Ketene 6 B1 528 417 -111 1.267
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
OCS Carbonyl sulfide 3 Π 520 405 -115 1.285
NH2CN cyanamide 9 A" 435 350 -85 1.243
NH2CN cyanamide 6 A' 487 399 -88 1.221
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
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 14 Ag 351 244 -107 1.438
C6H10 1,5-Hexadiene 29 Bg 264 162 -102 1.626
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 203 -42 1.209
C6H10 1,5-Hexadiene 41 Bu 552 459 -93 1.203
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
CH3ONO Methyl nitrite 15 A" 186 145 -41 1.284
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.237
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
C2F2 difluoroacetylene 4 Πg 270 100 -170 2.696
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
C4H2N2 Fumaronitrile 18 Bu 148 118 -30 1.252
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.387
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.463
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
FCN Cyanogen fluoride 3 Π 451 370 -81 1.217
Si2H6 disilane 4 A1u 131 102 -29 1.283
LiOH lithium hydroxide 3 Π 257 655 398 0.392
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
C4H9N Cyclobutylamine 21 A' 174 105 -69 1.656
C2H5 Ethyl radical 9 A' 528 391 -137 1.351
CF2 Difluoromethylene 2 A1 667 552 -115 1.207
C2H Ethynyl radical 3 Π 372 534 163 0.695
CF3 Trifluoromethyl radical 4 E 509 398 -110 1.277
CF3 Trifluoromethyl radical 2 A1 701 540 -161 1.298
C6H5O phenoxy radical 30 B2 446 361 -85 1.237
C6H5O phenoxy radical 6 A1 1397 1132 -265 1.234
C4H9N Cyclobutylamine 36 A" 240 197 -43 1.217
SF6 Sulfur Hexafluoride 1 A1g 774 565 -208 1.368
SF6 Sulfur Hexafluoride 4 T1u 616 349 -267 1.765
SF6 Sulfur Hexafluoride 5 T2g 525 290 -235 1.813
SF6 Sulfur Hexafluoride 6 T2u 347 202 -145 1.715
CH2OH Hydroxymethyl radical 9 A 234 494 260 0.473
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 833 -303 1.363
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 137 -127 1.923
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 87 -271 4.126
SO2F2 Sulfuryl fluoride 1 A1 1269 835 -434 1.521
SO2F2 Sulfuryl fluoride 2 A1 848 610 -238 1.390
SO2F2 Sulfuryl fluoride 3 A1 544 260 -284 2.089
SO2F2 Sulfuryl fluoride 4 A1 385 189 -196 2.034
SO2F2 Sulfuryl fluoride 5 A2 388 190 -198 2.045
SO2F2 Sulfuryl fluoride 6 B1 885 650 -235 1.362
SO2F2 Sulfuryl fluoride 7 B1 539 245 -294 2.199
SO2F2 Sulfuryl fluoride 8 B2 1502 950 -552 1.580
SO2F2 Sulfuryl fluoride 9 B2 553 276 -277 2.006
C3H3 Propargyl radical 6 B1 687 533 -154 1.289
OH Hydroxyl radical 1 Σ 3738 3192 -546 1.171
NF2 Difluoroamino radical 2 A1 573 476 -97 1.203
CCl+ carbon monochloride cation 1 Σ 1175 940 -235 1.250
C4H6 Methylenecyclopropane 17 B1 360 288 -72 1.249
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
CHOCHCHCH3 2-Butenal 18 A' 230 174 -56 1.322
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
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
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
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
SiO2 silicon dioxide 2 Σu 1416 1166 -250 1.215
SiO2 silicon dioxide 3 Πu 273 108 -164 2.515
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
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
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
PCl3 Phosphorus trichloride 4 E 198 155 -43 1.276
H2O2 Hydrogen peroxide 4 A 371 121 -250 3.060
H2O Water 1 A1 3657 3235 -422 1.130
BF3 Borane, trifluoro- 2 A2" 691 561 -130 1.232
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
HCl+ hydrogen chloride cation 1 Σ 2674 2253 -420 1.187
H2SO4 Sulfuric acid 3 A 1136 809 -327 1.405
BrF3 Bromine trifluoride 1 A1 675 526 -149 1.282
BrF3 Bromine trifluoride 4 B1 242 166 -76 1.458
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
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
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
NF3 Nitrogen trifluoride 2 A1 647 526 -121 1.230
NF3 Nitrogen trifluoride 4 E 492 382 -110 1.286
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
SF4 Sulfur tetrafluoride 4 A1 228 87 -141 2.613
SF4 Sulfur tetrafluoride 9 B2 475 337 -138 1.409
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
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
HN3 hydrogen azide 5 A' 534 376 -159 1.422
HN3 hydrogen azide 6 A" 607 425 -182 1.429
HSO3F Fluorosulfonic acid 11 A 390 177 -213 2.207
HSO3F Fluorosulfonic acid 12 A 266 161 -105 1.652
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
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
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
BeF2 Beryllium fluoride 3 Πu 343 254 -89 1.348
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
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
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
N2O Nitrous oxide 3 Π 589 394 -195 1.494
N2O3 Dinitrogen trioxide 4 A' 773 639 -134 1.210
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.508
H3BO3 Boric acid 4 A" 666 544 -123 1.225
H3BO3 Boric acid 9 E' 432 355 -77 1.216
NaK Sodium Potassium 1 Σ 124 243 119 0.511
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
GaCl3 Gallium trichloride 4 E' 131 41 -90 3.195
N2O4 Dinitrogen tetroxide 7 B2g 657 460 -197 1.427
N2O4 Dinitrogen tetroxide 9 B2u 265 76 -189 3.504
N2O4 Dinitrogen tetroxide 11 B3g 480 366 -114 1.313
N2O4 Dinitrogen tetroxide 12 B3u 425 279 -146 1.522
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
C4 Carbon tetramer 4 Πg 323 241 -82 1.342
C4 Carbon tetramer 5 Πu 160 125 -35 1.282
Li2O dilithium oxide 3 Πu 112 174 62 0.643
ClNO2 Nitryl chloride 2 A1 793 629 -164 1.261
ClNO2 Nitryl chloride 4 B1 652 464 -188 1.405
ClNO2 Nitryl chloride 6 B2 408 312 -96 1.307
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
F3PO Phosphoryl fluoride 1 A1 1417 1066 -351 1.329
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
P2H4 H2PPH2 7 A 169 109 -60 1.550
NH Imidogen 1 Σ 3283 2880 -402 1.140
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
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
SO+ sulfur monoxide cation 1 Σ 1360 1126 -234 1.208
NH2- amino anion 1 A1 3122 2569 -553 1.215
NH2- amino anion 3 B2 3190 2673 -517 1.194
KrF2 Krypton difluoride 1 Σg 449 337 -112 1.333
KrF2 Krypton difluoride 3 Πu 235 145 -90 1.616
GaF Gallium monofluoride 1 Σ 622 1039 416 0.599
ClOO chloroperoxy radical 3 A' 201 320 119 0.629
H3O+ hydronium 2 A1 954 784 -170 1.218
DF Hydrofluoric acid-d 1 Σ 2998 2518 -481 1.191
FO2 Dioxygen monofluoride 1 A' 1487 1189 -298 1.251
FO2 Dioxygen monofluoride 2 A' 579 996 417 0.581
Na2 Sodium diatomic 1 Σg 159 427 268 0.372
PN+ phosphorus nitride cation 1 Σ 1200 981 -219 1.224
OBrO OBrO 1 A1 799 625 -175 1.280
OBrO OBrO 2 A1 312 209 -104 1.496
OBrO OBrO 3 B2 849 603 -246 1.408
F3- trifluoride anion 2 Σu 550 803 253 0.685
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
SSO Disulfur monoxide 1 A' 1166 921 -245 1.266
SSO Disulfur monoxide 3 A' 380 296 -84 1.282
NCO isocyanato radical 1 Σ 1921 1520 -401 1.264
NCO isocyanato radical 3 Π 535 409 -127 1.311
GeH2 germylene 1 A1 1856 1095 -761 1.695
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
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