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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 B3LYP/STO-3G
Calculated values were scaled by 0.8924.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 458 -199 1.435
CH3COOH Acetic acid 18 A" 93 53 -40 1.766
H2CO+ formaldehyde cation 2 A1 1675 1335 -340 1.254
HCOOH Formic acid 7 A' 625 494 -131 1.266
CH3OH Methyl alcohol 12 A" 200 360 160 0.556
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.675
C3H4O2 β–Propiolactone 13 A' 513 414 -99 1.239
CCl4 Carbon tetrachloride 2 E 217 176 -41 1.231
CH3OH Methyl alcohol 12 A" 200 360 160 0.556
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
CH3CCl3 Ethane, 1,1,1-trichloro- 11 E 351 290 -61 1.210
CH3CCl3 Ethane, 1,1,1-trichloro- 12 E 239 198 -41 1.204
CH3SOCH3 Dimethyl sulfoxide 7 A' 1102 898 -204 1.227
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 809 -197 1.244
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 297 -85 1.286
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 242 -66 1.271
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 528 -167 1.316
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 241 -92 1.383
C2H6O2S Dimethyl sulfone 5 A1 1121 866 -255 1.294
C2H6O2S Dimethyl sulfone 6 A1 1013 733 -280 1.381
C2H6O2S Dimethyl sulfone 7 A1 703 517 -186 1.359
C2H6O2S Dimethyl sulfone 8 A1 496 257 -239 1.926
C2H6O2S Dimethyl sulfone 9 A1 294 197 -97 1.495
C2H6O2S Dimethyl sulfone 13 A2 326 179 -147 1.822
C2H6O2S Dimethyl sulfone 17 B1 1269 926 -343 1.371
C2H6O2S Dimethyl sulfone 18 B1 986 768 -218 1.283
C2H6O2S Dimethyl sulfone 19 B1 396 246 -150 1.607
C2H6O2S Dimethyl sulfone 20 B1 262 86 -176 3.032
C2H6O2S Dimethyl sulfone 25 B2 958 782 -176 1.224
C2H6O2S Dimethyl sulfone 26 B2 771 499 -272 1.546
C2H6O2S Dimethyl sulfone 27 B2 465 245 -220 1.898
HCN+ hydrogen cyanide cation 3 Π 760 623 -137 1.219
CH3CH2Cl Ethyl chloride 18 A" 251 206 -45 1.221
HNCO Isocyanic acid 5 A' 577 436 -141 1.324
HNCO Isocyanic acid 6 A" 656 462 -195 1.422
CH2F2 Methane, difluoro- 4 A1 529 434 -94 1.216
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 209 -44 1.210
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 209 -44 1.209
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 209 -44 1.210
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 209 -44 1.209
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 190 -86 1.450
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 190 -86 1.450
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 190 -86 1.450
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 190 -86 1.450
CH2CCl2 Ethene, 1,1-dichloro- 5 A1 299 248 -51 1.207
CH3COCl Acetyl Chloride 10 A' 348 283 -65 1.228
CH3COCl Acetyl Chloride 15 A" 166 112 -54 1.477
CH3CHF2 Ethane, 1,1-difluoro- 11 A' 468 385 -83 1.215
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 438 -112 1.255
CCl2O Phosgene 4 B1 580 454 -126 1.276
CHF2Cl difluorochloromethane 4 A' 812 664 -148 1.223
CHF2Cl difluorochloromethane 5 A' 596 495 -102 1.206
CHF2Cl difluorochloromethane 6 A' 413 333 -80 1.239
CHF2Cl difluorochloromethane 9 A" 366 284 -82 1.289
CHF3 Methane, trifluoro- 3 A1 700 556 -144 1.258
CHF3 Methane, trifluoro- 6 E 507 389 -118 1.305
C3F8 perfluoropropane 4 A1 781 645 -136 1.211
C3F8 perfluoropropane 5 A1 665 531 -134 1.253
C3F8 perfluoropropane 6 A1 547 423 -124 1.294
C3F8 perfluoropropane 7 A1 383 283 -100 1.351
C3F8 perfluoropropane 8 A1 318 227 -91 1.402
C3F8 perfluoropropane 9 A1 151 91 -60 1.655
C3F8 perfluoropropane 11 A2 537 437 -100 1.228
C3F8 perfluoropropane 12 A2 347 261 -86 1.331
C3F8 perfluoropropane 13 A2 276 146 -130 1.892
C3F8 perfluoropropane 17 B1 618 488 -130 1.266
C3F8 perfluoropropane 18 B1 461 348 -113 1.326
C3F8 perfluoropropane 19 B1 219 132 -87 1.664
C3F8 perfluoropropane 22 B2 1210 1000 -210 1.210
C3F8 perfluoropropane 23 B2 1008 821 -187 1.227
C3F8 perfluoropropane 24 B2 731 575 -156 1.272
C3F8 perfluoropropane 25 B2 537 409 -128 1.312
C3F8 perfluoropropane 26 B2 337 244 -93 1.383
C3F8 perfluoropropane 27 B2 276 180 -96 1.530
CF4 Carbon tetrafluoride 4 T2 631 471 -160 1.340
CF4 Carbon tetrafluoride 2 E 435 316 -119 1.378
CF2Cl2 difluorodichloromethane 9 B2 446 344 -102 1.297
CF2Cl2 difluorodichloromethane 7 B1 437 352 -85 1.240
CF2Cl2 difluorodichloromethane 5 A2 322 246 -76 1.309
CF2Cl2 difluorodichloromethane 4 A1 262 196 -66 1.334
CF2Cl2 difluorodichloromethane 3 A1 458 369 -89 1.241
CHOCH(CH3)CH3 Propanal, 2-methyl- 31 A" 351 288 -63 1.218
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 185 -42 1.225
CF3Br Bromotrifluoromethane 6 E 306 244 -62 1.252
CF3Br Bromotrifluoromethane 5 E 547 427 -120 1.280
CF3Br Bromotrifluoromethane 2 A1 760 619 -141 1.227
CBr2F2 Methane, dibromodifluoro- 5 A2 281 234 -47 1.202
CBr2F2 Methane, dibromodifluoro- 4 A1 168 140 -28 1.202
CBr2F2 Methane, dibromodifluoro- 3 A1 140 295 155 0.474
CF3Cl Methane, chlorotrifluoro- 6 E 350 256 -94 1.366
CF3Cl Methane, chlorotrifluoro- 5 E 563 433 -130 1.300
CF3Cl Methane, chlorotrifluoro- 3 A1 476 366 -110 1.301
CF3Cl Methane, chlorotrifluoro- 2 A1 781 638 -143 1.223
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 480 -152 1.316
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 312 -83 1.266
CFCl3 Trichloromonofluoromethane 6 E 241 191 -50 1.265
CFCl3 Trichloromonofluoromethane 3 A1 350 277 -73 1.263
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 201 -49 1.242
CH2ClCHClCH3 Propane, 1,2-dichloro- 27 A 108 88 -20 1.226
CH3COOCH3 methyl acetate 24 A" 607 484 -123 1.255
CH3COOCH3 methyl acetate 25 A" 187 155 -32 1.206
CH3COOCH3 methyl acetate 26 A" 136 83 -53 1.632
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.577
CHClCCl2 Trichloroethylene 8 A' 277 228 -49 1.214
CHClCCl2 Trichloroethylene 9 A' 178 138 -40 1.293
CHClCCl2 Trichloroethylene 12 A" 215 179 -36 1.201
CH3COOCH3 methyl acetate 16 A' 429 354 -75 1.212
CH3COOCH3 methyl acetate 17 A' 303 240 -63 1.261
C6H5NO2 Nitrobenzene 35 B2 531 425 -106 1.249
C6H5NO2 Nitrobenzene 36 B2 265 158 -107 1.674
C6H5NO2 Nitrobenzene 6 A1 1348 1119 -229 1.204
C6H5NO2 Nitrobenzene 11 A1 851 704 -147 1.210
C6H5NO2 Nitrobenzene 13 A1 399 313 -86 1.276
C6H5NO2 Nitrobenzene 22 B1 675 534 -141 1.263
C6H5NO2 Nitrobenzene 24 B1 180 146 -34 1.232
C6H5CHO benzaldehyde 25 A' 224 171 -53 1.308
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 86 -32 1.370
C6H4O2 parabenzoquinone 30 B3u 109 78 -31 1.393
C3H3N acrylonitrile 15 A" 362 299 -63 1.209
CH3OCHO methyl formate 12 A' 318 263 -55 1.211
CH3OCHO methyl formate 16 A" 1032 835 -197 1.236
CH3OCHO methyl formate 18 A" 130 82 -48 1.592
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 90 -33 1.374
CH2ClCH2Cl Ethane, 1,2-dichloro- 18 Bu 222 184 -38 1.210
C3H2N2 Malononitrile 6 A1 167 128 -39 1.307
C3H6O 2-Propen-1-ol 22 A 377 290 -87 1.300
C3H6O 2-Propen-1-ol 24 A 188 77 -111 2.446
C5H12 Pentane 23 A2 131 98 -33 1.338
C4H5N Pyrrole 16 B1 475 378 -96 1.255
C6H12 Cyclohexane 32 Eu 248 201 -47 1.237
C4H4N2 Succinonitrile 17 Bg 387 317 -70 1.220
C5H11N Piperidine 45 A" 254 207 -47 1.226
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 128 -65 1.502
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 152 -44 1.291
C2F4 Tetrafluoroethylene 3 Ag 394 315 -79 1.253
C2F4 Tetrafluoroethylene 4 Au 190 155 -35 1.223
C2F4 Tetrafluoroethylene 6 B1u 558 443 -115 1.260
C2F4 Tetrafluoroethylene 7 B2g 508 346 -162 1.469
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.409
C5H8 Cyclopentene 15 A' 904 749 -155 1.207
C5H8 Cyclopentene 18 A' 254 35 -219 7.347
C4H8O2 1,4-Dioxane 19 Au 288 198 -90 1.453
CH3CH2CHO Propanal 15 A' 271 209 -62 1.295
CH3CH2CHO Propanal 23 A" 220 182 -38 1.207
CH3CH2CHO Propanal 24 A" 135 82 -53 1.651
C4H8O2 1,4-Dioxane 10 Ag 424 347 -77 1.221
CO2 Carbon dioxide 3 Πu 667 435 -232 1.534
C2Cl4 Tetrachloroethylene 3 Ag 237 191 -46 1.241
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.268
C2Cl4 Tetrachloroethylene 9 B2u 176 138 -38 1.274
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 138 -35 1.253
CHClCHCl Ethene, 1,2-dichloro-, (E)- 12 Bu 250 198 -52 1.263
C4H8 cyclobutane 6 A1 199 68 -131 2.942
C2H3N3 1H-1,2,4-Triazole 14 A" 990 782 -208 1.265
C2H3N3 1H-1,2,4-Triazole 15 A" 885 732 -153 1.209
C2H3N3 1H-1,2,4-Triazole 18 A" 640 397 -243 1.611
C3H4N2 1H-Pyrazole 21 A" 516 367 -149 1.408
C2H4O3 trioxolane124 21 B 193 86 -107 2.241
C3H3NO Isoxazole 7 A' 1373 1132 -241 1.213
C4H4N2 Pyridazine 13 A2 421 319 -102 1.318
C3H4N2 1H-Imidazole 21 A" 539 412 -127 1.309
CH2N4 1H-Tetrazole 12 A" 906 740 -166 1.224
CH2N4 1H-Tetrazole 15 A" 578 406 -172 1.423
C3H3N3 1,3,5-Triazine 6 A2" 925 770 -155 1.201
C2H2N4 sym-tetrazine 5 Au 335 233 -102 1.439
C2H2N4 sym-tetrazine 13 B2u 883 657 -226 1.345
C2H2N4 sym-tetrazine 18 B3u 254 189 -65 1.347
CF2O Carbonic difluoride 4 B1 774 556 -218 1.393
CF2O Carbonic difluoride 6 B2 626 476 -150 1.315
CF3CN Acetonitrile, trifluoro- 2 A1 1227 977 -250 1.256
CF3CN Acetonitrile, trifluoro- 3 A1 802 668 -134 1.201
CF3CN Acetonitrile, trifluoro- 4 A1 522 398 -124 1.313
CF3CN Acetonitrile, trifluoro- 7 E 463 359 -104 1.290
CF3CN Acetonitrile, trifluoro- 8 E 196 140 -56 1.398
C4H6O2 2,3-Butanedione 30 Bu 250 172 -78 1.456
C2H5F fluoroethane 18 A" 243 186 -57 1.303
COFCl Carbonic chloride fluoride 3 A' 776 641 -135 1.211
COFCl Carbonic chloride fluoride 4 A' 501 400 -101 1.252
COFCl Carbonic chloride fluoride 5 A' 415 321 -94 1.292
COFCl Carbonic chloride fluoride 6 A" 667 503 -164 1.325
CF2O Carbonic difluoride 3 A1 584 439 -145 1.331
N2H4 Hydrazine 7 A 377 309 -68 1.219
C4H6O2 2,3-Butanedione 16 Au 48 -8 -56 -5.659
C4H6O2 2,3-Butanedione 21 Bg 240 45 -195 5.382
NH2CN cyanamide 5 A' 408 585 177 0.697
NH2CN cyanamide 6 A' 487 393 -94 1.241
NH2CN cyanamide 9 A" 435 344 -91 1.264
HOCN cyanic acid 5 A' 460 355 -105 1.294
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 470 -136 1.290
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 116 -109 1.938
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 424 -116 1.273
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 285 -80 1.279
C4H6O2 2,3-Butanedione 9 Ag 614 459 -155 1.339
C4H6O2 2,3-Butanedione 10 Ag 369 292 -77 1.264
C3O2 Carbon suboxide 5 Πg 573 455 -118 1.260
C3O2 Carbon suboxide 6 Πu 550 450 -100 1.224
C3O2 Carbon suboxide 7 Πu 61 115 54 0.532
C3H6O Oxetane 12 A2 986 793 -193 1.243
CH2CO Ketene 6 B1 528 407 -121 1.298
CH2CO Ketene 9 B2 433 360 -73 1.202
OCS Carbonyl sulfide 3 Π 520 399 -121 1.302
C6H4F2 1,4-difluorobenzene 19 B2u 1633 1356 -277 1.205
CH3COF Acetyl fluoride 15 A" 123 72 -51 1.702
CH3COF Acetyl fluoride 10 A' 420 343 -77 1.225
CH3COF Acetyl fluoride 9 A' 598 490 -108 1.219
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 202 -43 1.213
C5H8 1,4-Pentadiene 15 A 421 338 -83 1.247
C5H8 1,4-Pentadiene 16 A 137 266 129 0.515
C5H8 1,4-Pentadiene 17 A 102 67 -35 1.526
C6H10 1,5-Hexadiene 14 Ag 351 238 -113 1.477
C6H10 1,5-Hexadiene 20 Au 649 529 -120 1.227
C6H10 1,5-Hexadiene 29 Bg 264 126 -138 2.095
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.545
COBr2 Carbonic dibromide 4 B1 757 447 -310 1.692
CH3NO3 Methyl nitrate 10 A' 657 508 -149 1.293
CH3NO3 Methyl nitrate 11 A' 578 424 -154 1.362
CH3NO3 Methyl nitrate 12 A' 340 269 -71 1.265
CH3NO3 Methyl nitrate 16 A" 758 483 -275 1.568
CH3ONO Methyl nitrite 15 A" 186 142 -44 1.309
CO+ carbon monoxide cation 1 Σ 2214 1786 -428 1.240
CO+ carbon monoxide cation 1 Σ 2214 1786 -428 1.240
CO+ carbon monoxide cation 1 Σ 2214 1786 -428 1.240
CO+ carbon monoxide cation 1 Σ 2214 1786 -428 1.240
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.611
C6H8 1,4-Cyclohexadiene 19 B1u 108 84 -24 1.280
C4H2N2 Fumaronitrile 18 Bu 148 120 -28 1.235
CDCl3 trichloromethane-d 6 E 262 216 -46 1.211
CH2D2 methane-d2 6 B1 3013 2333 -680 1.292
CH2D2 methane-d2 8 B2 2234 3143 909 0.711
CaO Calcium monoxide 1 Σ 732 505 -227 1.451
C6H8 1,3,5-Hexatriene, (E)- 35 Bu 590 491 -99 1.201
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 134 -36 1.266
C4N2 2-Butynedinitrile 3 Σg 692 545 -147 1.269
CH3SiH3 methyl silane 6 A2 187 154 -33 1.210
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 328 -128 1.390
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.421
GeO2 Germanium dioxide 2 Σu 1062 777 -284 1.365
GeO2 Germanium dioxide 3 Πu 196 110 -86 1.783
LiOH lithium hydroxide 3 Π 257 661 405 0.388
SiF2 Silicon difluoride 2 A1 278 229 -49 1.215
GeH3CH3 methyl germane 6 A2 157 122 -35 1.285
FCN Cyanogen fluoride 3 Π 451 363 -88 1.243
Si2H6 disilane 4 A1u 131 83 -48 1.569
CCl2 dichloromethylene 2 A1 335 268 -67 1.250
CN+ Cyano cation 1 Σ 2033 1692 -341 1.202
CH3OO methylperoxy radical 12 A" 170 106 -64 1.597
CF2 Difluoromethylene 2 A1 667 551 -116 1.210
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.017
C4H9N Cyclobutylamine 36 A" 240 199 -41 1.206
C2H5 Ethyl radical 9 A' 528 380 -148 1.389
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 834 -302 1.362
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 140 -124 1.879
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.084
C6H5O phenoxy radical 6 A1 1397 1134 -263 1.232
CF3 Trifluoromethyl radical 2 A1 701 537 -164 1.305
CF3 Trifluoromethyl radical 4 E 509 396 -112 1.284
SF6 Sulfur Hexafluoride 1 A1g 774 559 -215 1.385
SF6 Sulfur Hexafluoride 4 T1u 616 343 -273 1.795
SF6 Sulfur Hexafluoride 5 T2g 525 284 -241 1.847
SF6 Sulfur Hexafluoride 6 T2u 347 199 -148 1.746
C6H5O phenoxy radical 30 B2 446 363 -83 1.229
CH2OH Hydroxymethyl radical 9 A 234 487 253 0.481
SO2F2 Sulfuryl fluoride 1 A1 1269 817 -452 1.554
SO2F2 Sulfuryl fluoride 2 A1 848 599 -249 1.417
SO2F2 Sulfuryl fluoride 3 A1 544 249 -295 2.182
SO2F2 Sulfuryl fluoride 4 A1 385 182 -203 2.121
SO2F2 Sulfuryl fluoride 5 A2 388 183 -205 2.118
SO2F2 Sulfuryl fluoride 6 B1 885 636 -249 1.392
SO2F2 Sulfuryl fluoride 7 B1 539 235 -304 2.295
SO2F2 Sulfuryl fluoride 8 B2 1502 924 -578 1.626
SO2F2 Sulfuryl fluoride 9 B2 553 267 -286 2.071
C3H3 Propargyl radical 6 B1 687 536 -151 1.281
OH- hydroxide anion 1 Σ 3738 2436 -1303 1.535
OH Hydroxyl radical 1 Σ 3738 3188 -550 1.173
NF2 Difluoroamino radical 2 A1 573 472 -101 1.215
CCl+ carbon monochloride cation 1 Σ 1175 923 -252 1.274
CHOCHCHCH3 2-Butenal 18 A' 230 180 -50 1.280
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.264
SO2 Sulfur dioxide 3 B2 1362 932 -430 1.462
SO2 Sulfur dioxide 2 A1 518 363 -155 1.426
SO2 Sulfur dioxide 1 A1 1151 884 -268 1.303
NaH sodium hydride 1 Σ 1172 1796 624 0.653
NaH sodium hydride 1 Σ 1172 1796 624 0.653
NaH sodium hydride 1 Σ 1172 1796 624 0.653
NaH sodium hydride 1 Σ 1172 1796 624 0.653
BF3+ boron trifluoride cation 4 E' 411 -251 -662 -1.636
BF3+ boron trifluoride cation 3 E' 1662 624 -1037 2.662
BF3 Borane, trifluoro- 2 A2" 691 562 -129 1.229
SiO2 silicon dioxide 3 Πu 273 98 -174 2.777
SOCl2 thionyl chloride 3 A' 344 265 -79 1.297
SOCl2 thionyl chloride 4 A' 194 119 -75 1.633
SOCl2 thionyl chloride 6 A" 284 223 -61 1.275
SiO2 silicon dioxide 2 Σu 1416 1165 -252 1.216
ClFO3 Perchloryl fluoride 6 E 405 128 -277 3.171
ClFO3 Perchloryl fluoride 5 E 589 173 -416 3.411
ClFO3 Perchloryl fluoride 4 E 1315 598 -717 2.198
ClFO3 Perchloryl fluoride 3 A1 549 163 -386 3.373
ClFO3 Perchloryl fluoride 2 A1 715 418 -297 1.709
ClFO3 Perchloryl fluoride 1 A1 1061 533 -528 1.992
HClO4 perchloric acid 12 A" 191 -71 -262 -2.675
HClO4 perchloric acid 11 A" 408 132 -276 3.094
HClO4 perchloric acid 10 A" 576 172 -404 3.344
HClO4 perchloric acid 9 A" 1242 588 -654 2.111
HClO4 perchloric acid 8 A' 405 131 -274 3.097
HClO4 perchloric acid 7 A' 548 162 -386 3.377
HClO4 perchloric acid 6 A' 569 172 -397 3.318
HClO4 perchloric acid 5 A' 711 390 -321 1.825
HClO4 perchloric acid 4 A' 1038 526 -512 1.973
HClO4 perchloric acid 3 A' 1180 588 -592 2.005
HClO4 perchloric acid 2 A' 1307 875 -432 1.494
C2Cl2+ dichloroacetylene cation 5 Πu 233 152 -81 1.534
SO3 Sulfur trioxide 4 E' 530 247 -283 2.148
SO3 Sulfur trioxide 3 E' 1391 889 -502 1.565
SO3 Sulfur trioxide 2 A2" 498 151 -347 3.305
SO3 Sulfur trioxide 1 A1' 1065 696 -369 1.530
SeO2 Selenium dioxide 3 B2 966 736 -229 1.311
SeO2 Selenium dioxide 2 A1 373 285 -88 1.308
SeO2 Selenium dioxide 1 A1 922 726 -196 1.271
NH3+ ammonia cation 2 A2" 903 653 -250 1.384
H2SO4 Sulfuric acid 14 B 506 243 -263 2.085
H2SO4 Sulfuric acid 15 B 288 204 -83 1.407
NaF sodium fluoride 1 Σ 536 769 233 0.697
MgH2 magnesium dihydride 2 Σu 1572 2100 528 0.749
HF Hydrogen fluoride 1 Σ 4138 3463 -676 1.195
PF5 Phosphorus pentafluoride 8 E" 520 328 -192 1.586
PF5 Phosphorus pentafluoride 7 E' 174 77 -97 2.249
PF5 Phosphorus pentafluoride 6 E' 533 339 -194 1.573
PF5 Phosphorus pentafluoride 5 E' 1024 813 -211 1.260
PF5 Phosphorus pentafluoride 4 A2" 575 375 -200 1.534
PF5 Phosphorus pentafluoride 1 A1' 816 604 -212 1.350
HCl+ hydrogen chloride cation 1 Σ 2674 2267 -407 1.179
HNO3 Nitric acid 6 A' 647 460 -187 1.406
HNO3 Nitric acid 7 A' 579 376 -203 1.542
HNO3 Nitric acid 8 A" 762 486 -276 1.567
SOCl2 thionyl chloride 1 A' 1251 1017 -234 1.231
PCl3 Phosphorus trichloride 4 E 198 155 -43 1.275
H2O2 Hydrogen peroxide 1 A 3599 3197 -402 1.126
H2O2 Hydrogen peroxide 4 A 371 118 -253 3.146
O2+ diatomic oxygen cation 1 Σg 1906 1571 -334 1.213
O2+ diatomic oxygen cation 1 Σg 1906 1572 -334 1.213
O2+ diatomic oxygen cation 1 Σg 1906 1571 -334 1.213
O2+ diatomic oxygen cation 1 Σg 1906 1572 -334 1.213
H2SO4 Sulfuric acid 3 A 1136 791 -345 1.436
H2SO4 Sulfuric acid 7 A 379 167 -212 2.269
H2SO4 Sulfuric acid 8 A 224 136 -88 1.642
H2SO4 Sulfuric acid 4 A 831 568 -263 1.463
H2SO4 Sulfuric acid 5 A 548 257 -291 2.130
H2SO4 Sulfuric acid 6 A 422 229 -192 1.838
H2SO4 Sulfuric acid 10 B 1452 1160 -292 1.252
H2SO4 Sulfuric acid 11 B 1157 886 -271 1.306
H2SO4 Sulfuric acid 12 B 882 603 -278 1.461
H2SO4 Sulfuric acid 13 B 558 252 -306 2.212
H2O Water 1 A1 3657 3223 -434 1.135
BrF3 Bromine trifluoride 1 A1 675 533 -142 1.267
BrF3 Bromine trifluoride 4 B1 242 165 -77 1.469
F2SO Thionyl Fluoride 1 A' 1335 949 -386 1.406
FNO3 Fluorine nitrate 5 A' 633 525 -108 1.205
FNO3 Fluorine nitrate 6 A' 455 377 -78 1.207
FNO3 Fluorine nitrate 7 A' 303 215 -88 1.410
FNO3 Fluorine nitrate 8 A" 709 450 -259 1.576
FNO3 Fluorine nitrate 9 A" 152 123 -29 1.232
F2SO Thionyl Fluoride 3 A' 530 339 -191 1.564
F2SO Thionyl Fluoride 4 A' 378 232 -146 1.627
F2SO Thionyl Fluoride 6 A" 393 260 -133 1.511
FOOF Perfluoroperoxide 2 A 630 917 287 0.687
FOOF Perfluoroperoxide 4 A 202 144 -58 1.400
FOOF Perfluoroperoxide 5 B 614 1103 489 0.557
GaF3 Gallium trifluoride 2 A2" 202 113 -89 1.795
GaF3 Gallium trifluoride 3 E' 745 377 -368 1.977
GaF3 Gallium trifluoride 4 E' 192 -290 -482 -0.662
SO2Cl2 Sulfuryl chloride 2 A1 577 386 -191 1.495
SO2Cl2 Sulfuryl chloride 3 A1 408 235 -173 1.736
SO2Cl2 Sulfuryl chloride 4 A1 218 105 -113 2.081
SO2Cl2 Sulfuryl chloride 5 A2 282 152 -130 1.851
SO2Cl2 Sulfuryl chloride 6 B1 586 396 -190 1.481
SO2Cl2 Sulfuryl chloride 7 B1 388 206 -182 1.881
SO2Cl2 Sulfuryl chloride 8 B2 1434 927 -507 1.546
SO2Cl2 Sulfuryl chloride 9 B2 362 204 -158 1.773
NF3 Nitrogen trifluoride 2 A1 647 521 -126 1.241
NF3 Nitrogen trifluoride 4 E 492 379 -113 1.299
PF3 Phosphorus trifluoride 2 A1 487 369 -118 1.321
PF3 Phosphorus trifluoride 4 E 344 276 -68 1.246
SiF4 Silicon tetrafluoride 1 A1 800 620 -180 1.291
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.370
SiF4 Silicon tetrafluoride 4 T2 389 279 -110 1.392
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.443
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.443
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.443
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.443
AlF3 Aluminum trifluoride 4 E' 263 203 -60 1.293
AlF3 Aluminum trifluoride 4 E' 263 203 -60 1.293
AlF3 Aluminum trifluoride 4 E' 263 203 -60 1.293
AlF3 Aluminum trifluoride 4 E' 263 203 -60 1.293
AsF5 Arsenic pentafluoride 1 A1' 734 566 -168 1.297
AsF5 Arsenic pentafluoride 2 A1' 644 521 -123 1.235
AsF5 Arsenic pentafluoride 3 A2" 787 654 -133 1.204
AsF5 Arsenic pentafluoride 4 A2" 400 299 -101 1.336
AsF5 Arsenic pentafluoride 5 E' 811 621 -190 1.306
AsF5 Arsenic pentafluoride 6 E' 372 261 -111 1.426
AsF5 Arsenic pentafluoride 7 E' 123 57 -66 2.164
AsF5 Arsenic pentafluoride 8 E" 386 282 -104 1.370
HN3 hydrogen azide 5 A' 534 367 -167 1.455
HN3 hydrogen azide 6 A" 607 415 -192 1.463
BeF2 Beryllium fluoride 3 Πu 343 256 -87 1.339
HSO3F Fluorosulfonic acid 8 A 551 252 -299 2.185
HSO3F Fluorosulfonic acid 9 A 518 239 -279 2.165
HSO3F Fluorosulfonic acid 10 A 409 231 -178 1.767
HSO3F Fluorosulfonic acid 11 A 390 172 -218 2.270
HSO3F Fluorosulfonic acid 12 A 266 161 -105 1.650
FNO Nitrosyl fluoride 1 A' 1844 1445 -399 1.276
SiCl4 Silane, tetrachloro- 2 E 150 121 -29 1.237
SiCl4 Silane, tetrachloro- 4 T2 221 181 -40 1.221
ClF3 Chlorine trifluoride 1 A1 752 560 -192 1.343
ClF3 Chlorine trifluoride 2 A1 529 440 -89 1.201
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.280
ClF3 Chlorine trifluoride 4 B1 328 184 -144 1.785
ClF3 Chlorine trifluoride 6 B2 442 299 -143 1.477
SO2Cl2 Sulfuryl chloride 1 A1 1205 835 -370 1.443
NH2OH hydroxylamine 9 A" 386 197 -189 1.957
HSO3F Fluorosulfonic acid 2 A 1486 1137 -349 1.307
HSO3F Fluorosulfonic acid 3 A 1243 904 -339 1.375
HSO3F Fluorosulfonic acid 4 A 1150 804 -346 1.431
HSO3F Fluorosulfonic acid 5 A 896 625 -271 1.433
HSO3F Fluorosulfonic acid 6 A 823 578 -245 1.425
HSO3F Fluorosulfonic acid 7 A 562 255 -307 2.203
PCl5 Phosphorus pentachloride 2 A1' 370 295 -75 1.254
PCl5 Phosphorus pentachloride 4 A2" 299 230 -69 1.301
PCl5 Phosphorus pentachloride 6 E' 273 205 -68 1.330
PCl5 Phosphorus pentachloride 7 E' 100 56 -44 1.780
PCl5 Phosphorus pentachloride 8 E" 261 195 -66 1.336
OClO Chlorine dioxide 1 A1 946 653 -292 1.448
OClO Chlorine dioxide 2 A1 448 218 -229 2.051
OClO Chlorine dioxide 3 B2 1110 609 -501 1.823
ZnCN Zinc monocyanide 2 Σ 418 715 297 0.584
N2O Nitrous oxide 3 Π 589 382 -207 1.544
S2Cl2 Disulfur dichloride 4 A 95 79 -16 1.200
NCl3 nitrogen trichloride 4 E 257 207 -50 1.239
Cl3PO Phosphoryl chloride 1 A1 1322 1069 -253 1.237
Cl3PO Phosphoryl chloride 2 A1 481 397 -84 1.212
Cl3PO Phosphoryl chloride 3 A1 266 183 -83 1.452
Cl3PO Phosphoryl chloride 4 E 590 478 -112 1.235
Cl3PO Phosphoryl chloride 5 E 333 221 -112 1.510
Cl3PO Phosphoryl chloride 6 E 187 126 -61 1.485
N2O4 Dinitrogen tetroxide 2 Ag 807 654 -153 1.234
N2O4 Dinitrogen tetroxide 3 Ag 265 221 -44 1.201
N2O4 Dinitrogen tetroxide 4 Au 82 66 -16 1.250
O3 Ozone 2 A1 705 545 -160 1.293
H3BO3 Boric acid 4 A" 666 539 -128 1.237
H3BO3 Boric acid 9 E' 432 356 -76 1.213
N2O4 Dinitrogen tetroxide 6 B1u 755 543 -212 1.391
N2O4 Dinitrogen tetroxide 7 B2g 657 442 -215 1.485
N2O4 Dinitrogen tetroxide 9 B2u 265 72 -193 3.678
NO+ nitric oxide cation 1 Σ 2377 1780 -596 1.335
N2O4 Dinitrogen tetroxide 11 B3g 480 355 -125 1.353
N2O4 Dinitrogen tetroxide 12 B3u 425 268 -157 1.586
N2O3 Dinitrogen trioxide 4 A' 773 635 -138 1.218
NO2 Nitrogen dioxide 2 A1 750 554 -196 1.354
NO2 Nitrogen dioxide 3 B2 1618 1323 -295 1.223
N2O3 Dinitrogen trioxide 7 A' 205 162 -43 1.266
N2O3 Dinitrogen trioxide 9 A" 63 118 55 0.536
SCl2 Sulfur dichloride 2 A1 208 173 -35 1.203
SCl2 Sulfur dichloride 2 A1 208 173 -35 1.203
SCl2 Sulfur dichloride 2 A1 208 173 -35 1.203
SCl2 Sulfur dichloride 2 A1 208 173 -35 1.203
H2S2 HSSH 4 A 417 288 -130 1.450
C3 carbon trimer 3 Πu 63 154 91 0.412
C3 carbon trimer 3 Πu 63 154 91 0.412
C3 carbon trimer 3 Πu 63 154 91 0.412
C3 carbon trimer 3 Πu 63 154 91 0.412
C4 Carbon tetramer 4 Πg 323 211 -112 1.533
C4 Carbon tetramer 5 Πu 160 121 -39 1.323
NaLi lithium sodium 1 Σ 257 367 110 0.699
ClNO2 Nitryl chloride 2 A1 793 623 -169 1.271
ClNO2 Nitryl chloride 4 B1 652 452 -200 1.443
ClNO2 Nitryl chloride 6 B2 408 307 -101 1.330
P2H4 H2PPH2 7 A 169 125 -44 1.347
NaK Sodium Potassium 1 Σ 124 241 117 0.514
Li2O dilithium oxide 3 Πu 112 183 72 0.609
F3PO Phosphoryl fluoride 1 A1 1417 1047 -370 1.354
F3PO Phosphoryl fluoride 2 A1 873 636 -237 1.372
F3PO Phosphoryl fluoride 3 A1 472 303 -169 1.558
F3PO Phosphoryl fluoride 4 E 991 765 -226 1.296
F3PO Phosphoryl fluoride 5 E 482 261 -221 1.846
F3PO Phosphoryl fluoride 6 E 336 195 -141 1.721
CuF Copper monofluoride 1 Σ 623 935 313 0.666
CuH Copper monohydride 1 Σ 1941 1600 -341 1.213
CuH Copper monohydride 1 Σ 1941 1600 -341 1.213
CuH Copper monohydride 1 Σ 1941 1600 -341 1.213
CuH Copper monohydride 1 Σ 1941 1600 -341 1.213
GaF Gallium monofluoride 1 Σ 622 1055 433 0.590
GaCl3 Gallium trichloride 2 A2" 143 107 -36 1.330
GaCl3 Gallium trichloride 3 E' 464 326 -138 1.423
GaCl3 Gallium trichloride 4 E' 131 -40 -171 -3.249
NH2- amino anion 3 B2 3190 2603 -588 1.226
KrF2 Krypton difluoride 1 Σg 449 345 -104 1.300
KrF2 Krypton difluoride 3 Πu 235 146 -89 1.606
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1168 -355 1.304
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 285 -79 1.276
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 319 -104 1.327
SO+ sulfur monoxide cation 1 Σ 1360 1092 -268 1.246
NH2- amino anion 1 A1 3122 2509 -613 1.244
DF Hydrofluoric acid-d 1 Σ 2998 2510 -488 1.194
SF5Cl sulfur chloropentafluoride 2 A1 707 552 -155 1.281
SF5Cl sulfur chloropentafluoride 3 A1 602 384 -218 1.566
SF5Cl sulfur chloropentafluoride 4 A1 402 276 -126 1.459
SF5Cl sulfur chloropentafluoride 5 B1 625 286 -339 2.183
SF5Cl sulfur chloropentafluoride 7 B2 505 192 -313 2.624
SF5Cl sulfur chloropentafluoride 9 E 579 330 -249 1.754
SF5Cl sulfur chloropentafluoride 10 E 441 252 -189 1.752
SF5Cl sulfur chloropentafluoride 11 E 397 154 -243 2.582
AlF2Cl Aluminum chloride difluoride 3 A1 250 199 -51 1.259
AlF2Cl Aluminum chloride difluoride 4 B1 260 199 -61 1.303
ClONO2 Chlorine nitrate 6 A' 434 344 -90 1.261
ClONO2 Chlorine nitrate 7 A' 273 194 -80 1.412
ClONO2 Chlorine nitrate 8 A" 711 460 -251 1.545
ClONO2 Chlorine nitrate 9 A" 124 89 -34 1.385
OBrO OBrO 2 A1 312 204 -109 1.534
OBrO OBrO 3 B2 849 570 -278 1.488
FO2 Dioxygen monofluoride 2 A' 579 181 -399 3.205
FO2 Dioxygen monofluoride 3 A' 376 86 -290 4.393
PN+ phosphorus nitride cation 1 Σ 1200 963 -237 1.246
SSO Disulfur monoxide 1 A' 1166 906 -260 1.287
SSO Disulfur monoxide 3 A' 380 292 -88 1.300
OBrO OBrO 1 A1 799 616 -184 1.298
ClOO chloroperoxy radical 3 A' 201 319 118 0.631
AlH4- Aluminum tetrahydride anion 3 T2 1628 2051 424 0.794
ZnCH2 Zinc methylene 3 A1 514 765 251 0.672
ZnCH2 Zinc methylene 4 B1 525 993 468 0.529
ZnCH2 Zinc methylene 6 B2 544 313 -231 1.739
H2POH Phosphinous acid 9 A" 375 139 -236 2.693
NCO isocyanato radical 1 Σ 1921 1498 -423 1.282
NCO isocyanato radical 3 Π 535 404 -132 1.326
H3+ hydrogen trimer cation 2 E' 2521 1776 -746 1.420
Mg2 Magnesium diatomic 1 Σg 51 266 215 0.192
SF3 Sulfur trifluoride 5 A" 682 542 -140 1.258
H2OH2O water dimer 3 A' 3601 3129 -472 1.151
H2OH2O water dimer 6 A' 311 564 253 0.551
H2OH2O water dimer 7 A' 143 356 213 0.402
H2OH2O water dimer 8 A' 103 301 198 0.342
H2OH2O water dimer 10 A" 523 841 318 0.622
H2OH2O water dimer 11 A" 108 341 233 0.317
Na2 Sodium diatomic 1 Σg 159 426 267 0.373
F3- trifluoride anion 2 Σu 550 831 281 0.662
Al2 Aluminum diatomic 1 Σg 286 429 143 0.666
ONONO Nitrosyl nitrite 6 B1 140 110 -30 1.276
ONONO Nitrosyl nitrite 9 B2 380 569 189 0.668