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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 B3PW91/STO-3G
Calculated values were scaled by 0.885.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 362 162 0.553
CH3OH Methyl alcohol 12 A" 200 360 160 0.555
CH3OH Methyl alcohol 12 A" 200 362 162 0.553
CH3OH Methyl alcohol 12 A" 200 360 160 0.555
HCOOH Formic acid 7 A' 625 496 -129 1.261
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.678
C3H4O2 β–Propiolactone 13 A' 513 417 -96 1.229
H2CO+ formaldehyde cation 2 A1 1675 1342 -333 1.248
CH3COOH Acetic acid 18 A" 93 55 -38 1.681
CH3COOH Acetic acid 11 A' 657 460 -197 1.428
CCl4 Carbon tetrachloride 2 E 217 178 -39 1.219
C2H6O2S Dimethyl sulfone 5 A1 1121 871 -250 1.287
C2H6O2S Dimethyl sulfone 6 A1 1013 745 -268 1.359
C2H6O2S Dimethyl sulfone 7 A1 703 525 -178 1.339
C2H6O2S Dimethyl sulfone 8 A1 496 263 -233 1.886
C2H6O2S Dimethyl sulfone 9 A1 294 199 -95 1.475
C2H6O2S Dimethyl sulfone 13 A2 326 182 -144 1.788
C2H6O2S Dimethyl sulfone 17 B1 1269 940 -329 1.350
C2H6O2S Dimethyl sulfone 18 B1 986 777 -209 1.269
C2H6O2S Dimethyl sulfone 19 B1 396 251 -145 1.576
C2H6O2S Dimethyl sulfone 20 B1 262 95 -167 2.751
C2H6O2S Dimethyl sulfone 25 B2 958 784 -174 1.222
C2H6O2S Dimethyl sulfone 26 B2 771 509 -262 1.514
C2H6O2S Dimethyl sulfone 27 B2 465 252 -213 1.845
CH3SOCH3 Dimethyl sulfoxide 7 A' 1102 903 -199 1.221
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 813 -193 1.237
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 300 -82 1.275
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 244 -64 1.265
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 540 -155 1.287
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.364
CH3CCl3 Ethane, 1,1,1-trichloro- 11 E 351 292 -59 1.201
CH3CH2Cl Ethyl chloride 18 A" 251 208 -43 1.207
HCN+ hydrogen cyanide cation 3 Π 760 624 -136 1.218
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 211 -42 1.200
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 211 -42 1.201
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 211 -42 1.200
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 211 -42 1.201
HNCO Isocyanic acid 5 A' 577 438 -139 1.317
HNCO Isocyanic acid 6 A" 656 465 -191 1.412
CH2F2 Methane, difluoro- 4 A1 529 437 -92 1.210
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.443
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.444
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.443
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.444
CH3COCl Acetyl Chloride 10 A' 348 286 -62 1.217
CH3COCl Acetyl Chloride 15 A" 166 114 -52 1.457
CH3CHF2 Ethane, 1,1-difluoro- 11 A' 468 388 -80 1.206
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 441 -109 1.248
CCl2O Phosgene 4 B1 580 460 -120 1.261
CHF2Cl difluorochloromethane 4 A' 812 672 -140 1.208
CHF2Cl difluorochloromethane 6 A' 413 337 -76 1.225
CHF2Cl difluorochloromethane 9 A" 366 287 -79 1.274
CHF3 Methane, trifluoro- 3 A1 700 560 -140 1.251
CHF3 Methane, trifluoro- 6 E 507 391 -116 1.297
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.469
CF3Br Bromotrifluoromethane 2 A1 760 623 -137 1.219
CF3Br Bromotrifluoromethane 5 E 547 431 -116 1.271
CF3Br Bromotrifluoromethane 6 E 306 247 -59 1.239
CFCl3 Trichloromonofluoromethane 3 A1 350 281 -69 1.244
CFCl3 Trichloromonofluoromethane 6 E 241 193 -48 1.250
CF2Cl2 difluorodichloromethane 3 A1 458 373 -85 1.228
CF2Cl2 difluorodichloromethane 4 A1 262 199 -63 1.314
CF2Cl2 difluorodichloromethane 5 A2 322 249 -73 1.294
CF2Cl2 difluorodichloromethane 7 B1 437 357 -80 1.224
CF2Cl2 difluorodichloromethane 9 B2 446 348 -98 1.280
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 1.350
CF4 Carbon tetrafluoride 2 E 435 318 -117 1.369
CF4 Carbon tetrafluoride 4 T2 631 474 -157 1.330
C3F8 perfluoropropane 4 A1 781 649 -132 1.204
C3F8 perfluoropropane 5 A1 665 534 -131 1.245
C3F8 perfluoropropane 6 A1 547 425 -122 1.287
C3F8 perfluoropropane 7 A1 383 286 -97 1.340
C3F8 perfluoropropane 8 A1 318 229 -89 1.388
C3F8 perfluoropropane 9 A1 151 93 -58 1.617
C3F8 perfluoropropane 11 A2 537 441 -96 1.218
C3F8 perfluoropropane 12 A2 347 263 -84 1.320
C3F8 perfluoropropane 13 A2 276 149 -127 1.852
C3F8 perfluoropropane 17 B1 618 492 -126 1.257
C3F8 perfluoropropane 18 B1 461 350 -111 1.318
C3F8 perfluoropropane 19 B1 219 135 -84 1.627
C3F8 perfluoropropane 23 B2 1008 829 -178 1.215
C3F8 perfluoropropane 24 B2 731 578 -153 1.264
C3F8 perfluoropropane 25 B2 537 413 -124 1.300
C3F8 perfluoropropane 26 B2 337 247 -90 1.362
C3F8 perfluoropropane 27 B2 276 184 -92 1.502
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 482 -150 1.312
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 311 -84 1.269
CHOCH(CH3)CH3 Propanal, 2-methyl- 31 A" 351 287 -64 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 186 -41 1.221
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 204 -46 1.228
CH2ClCHClCH3 Propane, 1,2-dichloro- 26 A 203 169 -34 1.204
CH2ClCHClCH3 Propane, 1,2-dichloro- 27 A 108 89 -19 1.219
CHClCCl2 Trichloroethylene 8 A' 277 230 -47 1.202
CHClCCl2 Trichloroethylene 9 A' 178 137 -41 1.298
CH3COOCH3 methyl acetate 16 A' 429 356 -73 1.205
CH3COOCH3 methyl acetate 17 A' 303 241 -62 1.257
CH3COOCH3 methyl acetate 24 A" 607 487 -120 1.246
CH3COOCH3 methyl acetate 25 A" 187 156 -31 1.201
CH3COOCH3 methyl acetate 26 A" 136 94 -42 1.442
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.487
C6H5NO2 Nitrobenzene 11 A1 851 707 -144 1.204
C6H5NO2 Nitrobenzene 13 A1 399 315 -84 1.268
C6H5NO2 Nitrobenzene 22 B1 675 541 -134 1.248
C6H5NO2 Nitrobenzene 24 B1 180 146 -34 1.231
C6H5NO2 Nitrobenzene 35 B2 531 428 -103 1.241
C6H5NO2 Nitrobenzene 36 B2 265 161 -104 1.650
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.405
C6H5CHO benzaldehyde 25 A' 224 172 -52 1.303
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 84 -34 1.398
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 91 -32 1.359
CH2ClCH2Cl Ethane, 1,2-dichloro- 18 Bu 222 184 -38 1.208
C3H3N acrylonitrile 15 A" 362 300 -62 1.208
C3H6O 2-Propen-1-ol 22 A 377 290 -87 1.299
C3H6O 2-Propen-1-ol 24 A 188 78 -111 2.424
CH3OCHO methyl formate 12 A' 318 262 -56 1.215
CH3OCHO methyl formate 16 A" 1032 838 -194 1.232
CH3OCHO methyl formate 18 A" 130 86 -44 1.516
C5H12 Pentane 23 A2 131 99 -32 1.326
C3H2N2 Malononitrile 6 A1 167 128 -39 1.308
C4H5N Pyrrole 16 B1 475 388 -87 1.224
C4H4N2 Succinonitrile 17 Bg 387 319 -68 1.213
C6H12 Cyclohexane 32 Eu 248 201 -47 1.233
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 127 -66 1.515
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 152 -44 1.291
C5H11N Piperidine 45 A" 254 209 -45 1.217
C2F4 Tetrafluoroethylene 3 Ag 394 316 -78 1.245
C2F4 Tetrafluoroethylene 4 Au 190 156 -34 1.220
C2F4 Tetrafluoroethylene 6 B1u 558 446 -112 1.252
C2F4 Tetrafluoroethylene 7 B2g 508 354 -154 1.437
C2F4 Tetrafluoroethylene 9 B2u 218 156 -62 1.398
CH3CH2CHO Propanal 15 A' 271 209 -62 1.296
CH3CH2CHO Propanal 24 A" 135 84 -51 1.604
C4H8O2 1,4-Dioxane 10 Ag 424 350 -74 1.211
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.434
CO2 Carbon dioxide 3 Πu 667 439 -228 1.518
C2Cl4 Tetrachloroethylene 3 Ag 237 193 -44 1.226
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.262
C2Cl4 Tetrachloroethylene 9 B2u 176 140 -36 1.258
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 137 -36 1.264
CHClCHCl Ethene, 1,2-dichloro-, (E)- 12 Bu 250 199 -51 1.257
C5H8 Cyclopentene 15 A' 904 750 -154 1.206
C5H8 Cyclopentene 18 A' 254 45 -209 5.669
C3H4N2 1H-Pyrazole 21 A" 516 383 -133 1.347
C3H3NO Isoxazole 7 A' 1373 1137 -236 1.208
C2H3N3 1H-1,2,4-Triazole 14 A" 990 785 -205 1.262
C2H3N3 1H-1,2,4-Triazole 15 A" 885 734 -151 1.206
C2H3N3 1H-1,2,4-Triazole 18 A" 640 413 -227 1.550
C3H4N2 1H-Imidazole 21 A" 539 422 -117 1.277
CH2N4 1H-Tetrazole 12 A" 906 741 -165 1.222
CH2N4 1H-Tetrazole 15 A" 578 425 -153 1.361
C2H4O3 trioxolane124 21 B 193 86 -107 2.245
C4H8 cyclobutane 6 A1 199 84 -115 2.380
C4H4N2 Pyridazine 13 A2 421 318 -103 1.326
N2H4 Hydrazine 7 A 377 308 -69 1.225
C2H2N4 sym-tetrazine 5 Au 335 229 -106 1.464
CH2NN diazomethane 9 B2 420 315 -105 1.334
C2H2N4 sym-tetrazine 13 B2u 883 694 -189 1.272
C2H2N4 sym-tetrazine 18 B3u 254 180 -74 1.411
COFCl Carbonic chloride fluoride 3 A' 776 646 -130 1.201
COFCl Carbonic chloride fluoride 4 A' 501 404 -97 1.239
COFCl Carbonic chloride fluoride 5 A' 415 325 -90 1.277
COFCl Carbonic chloride fluoride 6 A" 667 509 -158 1.311
CF2O Carbonic difluoride 3 A1 584 442 -142 1.322
CF2O Carbonic difluoride 4 B1 774 561 -213 1.381
CF2O Carbonic difluoride 6 B2 626 478 -148 1.308
C2H5F fluoroethane 18 A" 243 190 -53 1.281
CF3CN Acetonitrile, trifluoro- 2 A1 1227 986 -241 1.245
CF3CN Acetonitrile, trifluoro- 4 A1 522 401 -121 1.301
CF3CN Acetonitrile, trifluoro- 7 E 463 361 -102 1.282
CF3CN Acetonitrile, trifluoro- 8 E 196 141 -55 1.392
NH2CN cyanamide 6 A' 487 397 -90 1.228
NH2CN cyanamide 9 A" 435 348 -87 1.250
C4H6O2 2,3-Butanedione 9 Ag 614 461 -153 1.333
C4H6O2 2,3-Butanedione 10 Ag 369 295 -74 1.249
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.423
C4H6O2 2,3-Butanedione 16 Au 48 28 -20 1.710
C4H6O2 2,3-Butanedione 21 Bg 240 62 -178 3.858
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 474 -132 1.278
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 124 -101 1.821
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 427 -113 1.265
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 288 -77 1.269
HOCN cyanic acid 5 A' 460 361 -99 1.275
C3H6O Oxetane 8 A1 908 756 -152 1.202
C3H6O Oxetane 12 A2 986 789 -197 1.250
CH2CO Ketene 6 B1 528 412 -116 1.283
CH2CO Ketene 9 B2 433 360 -73 1.202
OCS Carbonyl sulfide 3 Π 520 401 -119 1.297
C3O2 Carbon suboxide 5 Πg 573 456 -117 1.258
C3O2 Carbon suboxide 6 Πu 550 454 -96 1.212
C3O2 Carbon suboxide 7 Πu 61 114 53 0.533
C6H4F2 1,4-difluorobenzene 19 B2u 1633 1357 -276 1.203
CH3COF Acetyl fluoride 9 A' 598 493 -105 1.213
CH3COF Acetyl fluoride 10 A' 420 346 -74 1.215
CH3COF Acetyl fluoride 15 A" 123 74 -49 1.663
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 204 -41 1.203
C5H8 1,4-Pentadiene 15 A 421 336 -85 1.253
C5H8 1,4-Pentadiene 16 A 137 265 128 0.518
C5H8 1,4-Pentadiene 17 A 102 67 -35 1.519
COBr2 Carbonic dibromide 4 B1 757 452 -305 1.675
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.528
C6H10 1,5-Hexadiene 14 Ag 351 235 -116 1.494
C6H10 1,5-Hexadiene 20 Au 649 528 -121 1.228
C6H10 1,5-Hexadiene 29 Bg 264 131 -133 2.016
CH3NO3 Methyl nitrate 10 A' 657 514 -143 1.279
CH3NO3 Methyl nitrate 11 A' 578 431 -147 1.341
CH3NO3 Methyl nitrate 12 A' 340 269 -71 1.266
CH3NO3 Methyl nitrate 16 A" 758 494 -264 1.534
CH3ONO Methyl nitrite 15 A" 186 138 -48 1.351
CH3SSCH3 Disulfide, dimethyl 13 A 117 77 -40 1.510
C6H8 1,4-Cyclohexadiene 19 B1u 108 84 -24 1.283
CO+ carbon monoxide cation 1 Σ 2214 1794 -420 1.234
CO+ carbon monoxide cation 1 Σ 2214 1794 -420 1.234
CO+ carbon monoxide cation 1 Σ 2214 1794 -420 1.234
CO+ carbon monoxide cation 1 Σ 2214 1794 -420 1.234
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 133 -37 1.278
C6H8 1,3,5-Hexatriene, (E)- 35 Bu 590 488 -102 1.210
CH2D2 methane-d2 8 B2 2234 3140 906 0.711
CH2D2 methane-d2 6 B1 3013 2330 -683 1.293
C4H2N2 Fumaronitrile 18 Bu 148 119 -29 1.239
C4N2 2-Butynedinitrile 3 Σg 692 547 -145 1.265
SiF2 Silicon difluoride 2 A1 278 228 -50 1.220
CaO Calcium monoxide 1 Σ 732 504 -228 1.453
GeO2 Germanium dioxide 2 Σu 1062 775 -286 1.369
GeO2 Germanium dioxide 3 Πu 196 110 -85 1.776
LiOH lithium hydroxide 3 Π 257 649 393 0.395
GeH3CH3 methyl germane 6 A2 157 121 -36 1.294
FCN Cyanogen fluoride 3 Π 451 369 -82 1.223
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.394
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.420
Si2H6 disilane 4 A1u 131 88 -43 1.489
CCl2 dichloromethylene 2 A1 335 270 -65 1.240
CH3OCH2CN Methoxyacetonitrile 13 A' 586 483 -103 1.213
CH3OCH2CN Methoxyacetonitrile 15 A' 243 154 -89 1.578
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.399
C2H5 Ethyl radical 9 A' 528 384 -144 1.374
C6H5O phenoxy radical 6 A1 1397 1132 -265 1.234
C6H5O phenoxy radical 30 B2 446 364 -82 1.225
CH3OO methylperoxy radical 12 A" 170 110 -60 1.545
CF2 Difluoromethylene 2 A1 667 552 -115 1.209
CF3 Trifluoromethyl radical 2 A1 701 539 -162 1.300
CF3 Trifluoromethyl radical 4 E 509 398 -111 1.278
C4H9N Cyclobutylamine 21 A' 174 98 -76 1.773
C4H9N Cyclobutylamine 36 A" 240 199 -41 1.204
SF6 Sulfur Hexafluoride 1 A1g 774 561 -213 1.380
SF6 Sulfur Hexafluoride 4 T1u 616 346 -269 1.777
SF6 Sulfur Hexafluoride 5 T2g 525 289 -236 1.818
SF6 Sulfur Hexafluoride 6 T2u 347 201 -146 1.724
CH2OH Hydroxymethyl radical 9 A 234 482 248 0.485
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 835 -301 1.361
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 140 -124 1.892
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.089
SO2F2 Sulfuryl fluoride 1 A1 1269 832 -437 1.525
SO2F2 Sulfuryl fluoride 2 A1 848 600 -248 1.414
SO2F2 Sulfuryl fluoride 3 A1 544 254 -290 2.142
SO2F2 Sulfuryl fluoride 4 A1 385 184 -201 2.093
SO2F2 Sulfuryl fluoride 5 A2 388 186 -202 2.091
SO2F2 Sulfuryl fluoride 6 B1 885 638 -247 1.387
SO2F2 Sulfuryl fluoride 7 B1 539 241 -298 2.241
SO2F2 Sulfuryl fluoride 8 B2 1502 948 -554 1.584
SO2F2 Sulfuryl fluoride 9 B2 553 270 -283 2.044
C3H3 Propargyl radical 6 B1 687 536 -152 1.283
OH- hydroxide anion 1 Σ 3738 2491 -1248 1.501
OH Hydroxyl radical 1 Σ 3738 3202 -535 1.167
NF2 Difluoroamino radical 2 A1 573 476 -97 1.204
CCl+ carbon monochloride cation 1 Σ 1175 932 -243 1.261
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.260
CHOCHCHCH3 2-Butenal 18 A' 230 178 -52 1.289
ClFO3 Perchloryl fluoride 1 A1 1061 546 -515 1.943
ClFO3 Perchloryl fluoride 2 A1 715 414 -301 1.726
ClFO3 Perchloryl fluoride 3 A1 549 169 -380 3.241
ClFO3 Perchloryl fluoride 4 E 1315 620 -695 2.122
ClFO3 Perchloryl fluoride 5 E 589 179 -410 3.286
ClFO3 Perchloryl fluoride 6 E 405 131 -274 3.100
H2SO4 Sulfuric acid 11 B 1157 906 -251 1.276
H2SO4 Sulfuric acid 10 B 1452 1159 -294 1.254
H2SO4 Sulfuric acid 8 A 224 138 -86 1.621
H2SO4 Sulfuric acid 7 A 379 171 -208 2.219
H2SO4 Sulfuric acid 6 A 422 234 -187 1.800
H2SO4 Sulfuric acid 5 A 548 260 -288 2.108
H2SO4 Sulfuric acid 4 A 831 572 -259 1.453
H2SO4 Sulfuric acid 3 A 1136 807 -329 1.408
NH3+ ammonia cation 2 A2" 903 638 -265 1.416
HF Hydrogen fluoride 1 Σ 4138 3474 -664 1.191
PF5 Phosphorus pentafluoride 8 E" 520 329 -191 1.580
PCl3 Phosphorus trichloride 4 E 198 157 -41 1.263
PF5 Phosphorus pentafluoride 7 E' 174 78 -96 2.228
PF5 Phosphorus pentafluoride 6 E' 533 340 -193 1.568
PF5 Phosphorus pentafluoride 5 E' 1024 812 -212 1.261
PF5 Phosphorus pentafluoride 4 A2" 575 375 -200 1.532
PF5 Phosphorus pentafluoride 1 A1' 816 604 -212 1.351
HCl+ hydrogen chloride cation 1 Σ 2674 2268 -405 1.179
NaH sodium hydride 1 Σ 1172 1791 619 0.654
NaH sodium hydride 1 Σ 1172 1791 619 0.654
NaH sodium hydride 1 Σ 1172 1791 619 0.654
NaH sodium hydride 1 Σ 1172 1791 619 0.654
BF3+ boron trifluoride cation 4 E' 411 -228 -639 -1.804
BF3+ boron trifluoride cation 3 E' 1662 635 -1027 2.619
BF3 Borane, trifluoro- 2 A2" 691 560 -131 1.233
SiO2 silicon dioxide 3 Πu 273 105 -168 2.599
SiO2 silicon dioxide 2 Σu 1416 1168 -248 1.212
HClO4 perchloric acid 12 A" 191 -65 -256 -2.951
HClO4 perchloric acid 11 A" 408 135 -273 3.020
HClO4 perchloric acid 10 A" 576 179 -397 3.213
HClO4 perchloric acid 9 A" 1242 609 -633 2.041
HClO4 perchloric acid 8 A' 405 134 -271 3.028
HClO4 perchloric acid 7 A' 548 170 -378 3.228
HClO4 perchloric acid 6 A' 569 178 -391 3.192
HClO4 perchloric acid 5 A' 711 388 -323 1.833
HClO4 perchloric acid 4 A' 1038 540 -498 1.923
HClO4 perchloric acid 3 A' 1180 609 -571 1.939
HClO4 perchloric acid 2 A' 1307 873 -434 1.496
C2Cl2+ dichloroacetylene cation 5 Πu 233 153 -80 1.519
SO3 Sulfur trioxide 4 E' 530 251 -279 2.110
SO3 Sulfur trioxide 3 E' 1391 906 -485 1.536
SO3 Sulfur trioxide 2 A2" 498 157 -341 3.170
SO3 Sulfur trioxide 1 A1' 1065 705 -360 1.510
SO2 Sulfur dioxide 3 B2 1362 941 -421 1.448
SO2 Sulfur dioxide 2 A1 518 365 -153 1.419
SO2 Sulfur dioxide 1 A1 1151 890 -262 1.294
SeO2 Selenium dioxide 3 B2 966 739 -227 1.307
SeO2 Selenium dioxide 2 A1 373 285 -88 1.309
SeO2 Selenium dioxide 1 A1 922 727 -195 1.268
H2SO4 Sulfuric acid 12 B 882 610 -272 1.445
H2SO4 Sulfuric acid 13 B 558 257 -301 2.173
H2SO4 Sulfuric acid 14 B 506 247 -259 2.048
H2SO4 Sulfuric acid 15 B 288 206 -81 1.394
MgH2 magnesium dihydride 2 Σu 1572 2093 521 0.751
HNO3 Nitric acid 6 A' 647 468 -179 1.381
HNO3 Nitric acid 7 A' 579 381 -198 1.518
HNO3 Nitric acid 8 A" 762 497 -265 1.532
SOCl2 thionyl chloride 1 A' 1251 1023 -228 1.223
SOCl2 thionyl chloride 3 A' 344 268 -76 1.282
SOCl2 thionyl chloride 4 A' 194 121 -73 1.601
SOCl2 thionyl chloride 6 A" 284 225 -59 1.259
H2O2 Hydrogen peroxide 4 A 371 143 -228 2.600
H2O Water 1 A1 3657 3238 -419 1.129
NF3 Nitrogen trifluoride 2 A1 647 527 -120 1.227
NF3 Nitrogen trifluoride 4 E 492 383 -109 1.285
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.445
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.445
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.445
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.445
AlF3 Aluminum trifluoride 4 E' 263 202 -61 1.300
AlF3 Aluminum trifluoride 4 E' 263 202 -61 1.300
AlF3 Aluminum trifluoride 4 E' 263 202 -61 1.300
AlF3 Aluminum trifluoride 4 E' 263 202 -61 1.300
AsF5 Arsenic pentafluoride 1 A1' 734 563 -171 1.304
AsF5 Arsenic pentafluoride 2 A1' 644 520 -124 1.240
AsF5 Arsenic pentafluoride 3 A2" 787 651 -136 1.209
AsF5 Arsenic pentafluoride 4 A2" 400 297 -103 1.345
AsF5 Arsenic pentafluoride 5 E' 811 619 -192 1.311
AsF5 Arsenic pentafluoride 6 E' 372 260 -112 1.431
AsF5 Arsenic pentafluoride 7 E' 123 56 -67 2.205
AsF5 Arsenic pentafluoride 8 E" 386 281 -105 1.375
BeF2 Beryllium fluoride 3 Πu 343 254 -88 1.348
HN3 hydrogen azide 5 A' 534 374 -161 1.430
HN3 hydrogen azide 6 A" 607 422 -185 1.438
F2SO Thionyl Fluoride 1 A' 1335 962 -373 1.388
F2SO Thionyl Fluoride 3 A' 530 342 -189 1.553
F2SO Thionyl Fluoride 4 A' 378 234 -144 1.616
F2SO Thionyl Fluoride 6 A" 393 262 -130 1.496
FOOF Perfluoroperoxide 2 A 630 919 289 0.686
FOOF Perfluoroperoxide 4 A 202 150 -52 1.345
FOOF Perfluoroperoxide 5 B 614 1100 486 0.558
GaF3 Gallium trifluoride 2 A2" 202 104 -98 1.940
GaF3 Gallium trifluoride 3 E' 745 363 -382 2.054
GaF3 Gallium trifluoride 4 E' 192 -290 -482 -0.661
PF3 Phosphorus trifluoride 2 A1 487 368 -119 1.322
PF3 Phosphorus trifluoride 4 E 344 276 -68 1.247
SiF4 Silicon tetrafluoride 1 A1 800 616 -184 1.300
SiF4 Silicon tetrafluoride 2 E 268 194 -74 1.379
SiF4 Silicon tetrafluoride 4 T2 389 278 -111 1.401
HSO3F Fluorosulfonic acid 2 A 1486 1134 -352 1.310
HSO3F Fluorosulfonic acid 3 A 1243 925 -318 1.344
HSO3F Fluorosulfonic acid 4 A 1150 819 -331 1.405
HSO3F Fluorosulfonic acid 5 A 896 628 -268 1.428
HSO3F Fluorosulfonic acid 6 A 823 582 -241 1.414
HSO3F Fluorosulfonic acid 7 A 562 259 -303 2.166
HSO3F Fluorosulfonic acid 8 A 551 255 -296 2.161
HSO3F Fluorosulfonic acid 9 A 518 244 -274 2.121
HSO3F Fluorosulfonic acid 10 A 409 230 -179 1.780
HSO3F Fluorosulfonic acid 11 A 390 175 -215 2.229
HSO3F Fluorosulfonic acid 12 A 266 164 -102 1.622
FNO Nitrosyl fluoride 1 A' 1844 1463 -381 1.260
FNO3 Fluorine nitrate 7 A' 303 214 -89 1.417
FNO3 Fluorine nitrate 8 A" 709 460 -249 1.543
FNO3 Fluorine nitrate 9 A" 152 123 -29 1.233
NH2OH hydroxylamine 9 A" 386 202 -184 1.910
N2O Nitrous oxide 3 Π 589 390 -199 1.511
Cl3PO Phosphoryl chloride 1 A1 1322 1073 -249 1.232
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.426
Cl3PO Phosphoryl chloride 4 E 590 484 -106 1.218
Cl3PO Phosphoryl chloride 5 E 333 224 -109 1.487
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.457
SiCl4 Silane, tetrachloro- 2 E 150 122 -28 1.227
SiCl4 Silane, tetrachloro- 4 T2 221 182 -39 1.212
ClF3 Chlorine trifluoride 1 A1 752 558 -194 1.347
ClF3 Chlorine trifluoride 2 A1 529 439 -90 1.204
ClF3 Chlorine trifluoride 3 A1 328 258 -70 1.270
ClF3 Chlorine trifluoride 4 B1 328 185 -143 1.774
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.463
SO2Cl2 Sulfuryl chloride 1 A1 1205 846 -359 1.424
SO2Cl2 Sulfuryl chloride 2 A1 577 390 -187 1.479
SO2Cl2 Sulfuryl chloride 3 A1 408 238 -170 1.711
SO2Cl2 Sulfuryl chloride 4 A1 218 108 -110 2.026
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.813
SO2Cl2 Sulfuryl chloride 6 B1 586 400 -186 1.463
SO2Cl2 Sulfuryl chloride 7 B1 388 211 -177 1.836
SO2Cl2 Sulfuryl chloride 8 B2 1434 948 -486 1.513
SO2Cl2 Sulfuryl chloride 9 B2 362 209 -153 1.735
ZnCN Zinc monocyanide 2 Σ 418 696 278 0.601
ZnCN Zinc monocyanide 3 Π 212 153 -59 1.387
O3 Ozone 2 A1 705 553 -152 1.275
OClO Chlorine dioxide 1 A1 946 659 -286 1.434
OClO Chlorine dioxide 2 A1 448 223 -225 2.010
OClO Chlorine dioxide 3 B2 1110 591 -519 1.877
O2+ diatomic oxygen cation 1 Σg 1906 1588 -318 1.200
O2+ diatomic oxygen cation 1 Σg 1906 1588 -318 1.200
O2+ diatomic oxygen cation 1 Σg 1906 1588 -318 1.200
O2+ diatomic oxygen cation 1 Σg 1906 1588 -318 1.200
H3BO3 Boric acid 4 A" 666 539 -127 1.236
H3BO3 Boric acid 9 E' 432 357 -75 1.211
Li2O dilithium oxide 3 Πu 112 168 57 0.664
NCl3 nitrogen trichloride 4 E 257 209 -48 1.229
NO+ nitric oxide cation 1 Σ 2377 1792 -585 1.326
PCl5 Phosphorus pentachloride 2 A1' 370 299 -71 1.237
PCl5 Phosphorus pentachloride 4 A2" 299 233 -66 1.282
PCl5 Phosphorus pentachloride 6 E' 273 209 -64 1.306
PCl5 Phosphorus pentachloride 7 E' 100 58 -42 1.732
PCl5 Phosphorus pentachloride 8 E" 261 199 -62 1.314
C3 carbon trimer 3 Πu 63 144 80 0.441
C3 carbon trimer 3 Πu 63 144 80 0.441
C3 carbon trimer 3 Πu 63 144 80 0.441
C3 carbon trimer 3 Πu 63 144 80 0.441
N2O4 Dinitrogen tetroxide 2 Ag 807 659 -148 1.225
N2O4 Dinitrogen tetroxide 4 Au 82 66 -16 1.248
N2O4 Dinitrogen tetroxide 6 B1u 755 550 -206 1.374
N2O4 Dinitrogen tetroxide 7 B2g 657 453 -204 1.452
N2O4 Dinitrogen tetroxide 9 B2u 265 83 -182 3.181
N2O3 Dinitrogen trioxide 4 A' 773 641 -132 1.206
N2O3 Dinitrogen trioxide 7 A' 205 159 -46 1.286
N2O3 Dinitrogen trioxide 9 A" 63 112 49 0.561
N2O4 Dinitrogen tetroxide 11 B3g 480 361 -119 1.329
N2O4 Dinitrogen tetroxide 12 B3u 425 276 -149 1.542
NO2 Nitrogen dioxide 2 A1 750 558 -192 1.343
CaOH Calcium monohydroxide 2 Σ 353 581 228 0.607
CaOH Calcium monohydroxide 3 Π 609 -265 -874 -2.301
C4 Carbon tetramer 4 Πg 323 169 -154 1.911
C4 Carbon tetramer 5 Πu 160 113 -47 1.411
F3PO Phosphoryl fluoride 5 E 482 263 -219 1.831
F3PO Phosphoryl fluoride 6 E 336 196 -140 1.712
NaK Sodium Potassium 1 Σ 124 242 118 0.514
ClNO2 Nitryl chloride 2 A1 793 629 -163 1.260
ClNO2 Nitryl chloride 4 B1 652 461 -191 1.414
ClNO2 Nitryl chloride 6 B2 408 312 -96 1.306
GaCl3 Gallium trichloride 2 A2" 143 108 -35 1.321
GaCl3 Gallium trichloride 3 E' 464 328 -136 1.415
GaCl3 Gallium trichloride 4 E' 131 -33 -164 -3.991
H2S2 HSSH 4 A 417 300 -117 1.390
F3PO Phosphoryl fluoride 1 A1 1417 1056 -361 1.342
F3PO Phosphoryl fluoride 2 A1 873 637 -236 1.371
F3PO Phosphoryl fluoride 3 A1 472 303 -169 1.557
F3PO Phosphoryl fluoride 4 E 991 765 -226 1.296
CuH Copper monohydride 1 Σ 1941 1542 -399 1.259
CuH Copper monohydride 1 Σ 1941 1542 -399 1.259
CuH Copper monohydride 1 Σ 1941 1542 -399 1.259
CuH Copper monohydride 1 Σ 1941 1542 -399 1.259
P2H4 H2PPH2 7 A 169 110 -59 1.538
NH2- amino anion 1 A1 3122 2545 -577 1.227
NH2- amino anion 3 B2 3190 2647 -543 1.205
CaF Calcuium monofluoride 1 Σ 581 419 -163 1.388
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1178 -345 1.292
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 287 -77 1.268
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 321 -102 1.319
DF Hydrofluoric acid-d 1 Σ 2998 2519 -480 1.190
HOClO Chlorous acid 3 A 978 731 -247 1.339
GaF Gallium monofluoride 1 Σ 622 1020 397 0.610
KrF2 Krypton difluoride 1 Σg 449 338 -111 1.328
KrF2 Krypton difluoride 3 Πu 235 147 -88 1.598
ClONO2 Chlorine nitrate 6 A' 434 348 -86 1.246
ClONO2 Chlorine nitrate 7 A' 273 190 -83 1.439
ClONO2 Chlorine nitrate 8 A" 711 470 -241 1.512
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.366
AlF2Cl Aluminum chloride difluoride 3 A1 250 198 -52 1.262
AlF2Cl Aluminum chloride difluoride 4 B1 260 200 -60 1.301
SO+ sulfur monoxide cation 1 Σ 1360 1098 -262 1.238
GeH3 Germyl radical 2 A1 663 549 -114 1.207
PN+ phosphorus nitride cation 1 Σ 1200 959 -241 1.251
AlH4- Aluminum tetrahydride anion 3 T2 1628 2043 415 0.797
SSO Disulfur monoxide 1 A' 1166 913 -253 1.277
SSO Disulfur monoxide 3 A' 380 295 -85 1.289
OBrO OBrO 1 A1 799 620 -179 1.289
OBrO OBrO 2 A1 312 206 -106 1.514
OBrO OBrO 3 B2 849 565 -283 1.502
SF5Cl sulfur chloropentafluoride 2 A1 707 554 -153 1.276
SF5Cl sulfur chloropentafluoride 3 A1 602 387 -215 1.555
SF5Cl sulfur chloropentafluoride 4 A1 402 280 -122 1.438
SF5Cl sulfur chloropentafluoride 5 B1 625 291 -334 2.149
SF5Cl sulfur chloropentafluoride 7 B2 505 196 -309 2.571
SF5Cl sulfur chloropentafluoride 9 E 579 334 -245 1.733
SF5Cl sulfur chloropentafluoride 10 E 441 256 -185 1.720
SF5Cl sulfur chloropentafluoride 11 E 397 157 -240 2.532
H2OH2O water dimer 6 A' 311 564 253 0.551
H2OH2O water dimer 7 A' 143 352 209 0.406
H2OH2O water dimer 8 A' 103 299 196 0.344
H2OH2O water dimer 10 A" 523 841 318 0.622
H2OH2O water dimer 11 A" 108 344 236 0.314
NCO isocyanato radical 3 Π 535 408 -127 1.312
ClOO chloroperoxy radical 3 A' 201 321 120 0.627
NCO isocyanato radical 1 Σ 1921 1516 -405 1.267
H2OH2O water dimer 3 A' 3601 3138 -463 1.148
H2POH Phosphinous acid 9 A" 375 149 -227 2.524
Mg2 Magnesium diatomic 1 Σg 51 273 222 0.187
SF3 Sulfur trifluoride 5 A" 682 553 -129 1.233
GeH2 germylene 1 A1 1856 1096 -760 1.694
Na2 Sodium diatomic 1 Σg 159 429 270 0.371
F3- trifluoride anion 2 Σu 550 810 260 0.679
H3+ hydrogen trimer cation 2 E' 2521 1785 -736 1.412
FO2 Dioxygen monofluoride 1 A' 1487 1189 -298 1.251
FO2 Dioxygen monofluoride 2 A' 579 990 410 0.585
ONONO Nitrosyl nitrite 9 B2 380 575 195 0.661
ONONO Nitrosyl nitrite 6 B1 140 111 -29 1.261
ZnCH2 Zinc methylene 3 A1 514 758 245 0.677
ZnCH2 Zinc methylene 4 B1 525 1071 547 0.490
ZnCH2 Zinc methylene 6 B2 544 306 -238 1.776