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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 PBEPBE/STO-3G
Calculated values were scaled by 0.9136.

Species Name mode Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 2 A1 1675 1360 -315 1.232
CCl4 Carbon tetrachloride 2 E 217 177 -40 1.227
C3H4O2 β–Propiolactone 13 A' 513 409 -104 1.254
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.663
HCOOH Formic acid 7 A' 625 484 -141 1.292
CH3COOH Acetic acid 11 A' 657 450 -207 1.461
CH3COOH Acetic acid 18 A" 93 34 -59 2.738
CH3OH Methyl alcohol 1 A' 3681 3259 -422 1.130
CH3OH Methyl alcohol 1 A' 3681 3258 -423 1.130
CH3OH Methyl alcohol 12 A" 200 379 179 0.528
CH3OH Methyl alcohol 12 A" 200 378 178 0.529
CH3OH Methyl alcohol 1 A' 3681 3259 -422 1.130
CH3OH Methyl alcohol 1 A' 3681 3258 -423 1.130
CH3OH Methyl alcohol 12 A" 200 379 179 0.528
CH3OH Methyl alcohol 12 A" 200 378 178 0.529
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 809 -197 1.243
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 552 -120 1.218
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 301 -81 1.268
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.327
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 498 -197 1.395
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.353
C2H6O2S Dimethyl sulfone 5 A1 1121 858 -263 1.307
C2H6O2S Dimethyl sulfone 6 A1 1013 771 -242 1.314
C2H6O2S Dimethyl sulfone 7 A1 703 489 -214 1.439
C2H6O2S Dimethyl sulfone 8 A1 496 261 -235 1.897
C2H6O2S Dimethyl sulfone 9 A1 294 187 -107 1.573
C2H6O2S Dimethyl sulfone 12 A2 937 742 -195 1.262
C2H6O2S Dimethyl sulfone 13 A2 326 178 -148 1.834
C2H6O2S Dimethyl sulfone 17 B1 1269 980 -289 1.295
C2H6O2S Dimethyl sulfone 18 B1 986 760 -226 1.298
C2H6O2S Dimethyl sulfone 19 B1 396 243 -153 1.628
C2H6O2S Dimethyl sulfone 20 B1 262 78 -184 3.373
C2H6O2S Dimethyl sulfone 25 B2 958 742 -216 1.291
C2H6O2S Dimethyl sulfone 26 B2 771 471 -300 1.636
C2H6O2S Dimethyl sulfone 27 B2 465 243 -222 1.911
CH3CCl3 Ethane, 1,1,1-trichloro- 12 E 239 199 -40 1.201
CH2F2 Methane, difluoro- 4 A1 529 438 -90 1.206
HNCO Isocyanic acid 5 A' 577 438 -139 1.318
HNCO Isocyanic acid 6 A" 656 465 -192 1.412
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 194 -82 1.424
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 193 -83 1.434
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 194 -82 1.424
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 193 -83 1.434
CH3COCl Acetyl Chloride 10 A' 348 287 -61 1.215
CH3COCl Acetyl Chloride 15 A" 166 107 -59 1.558
CH3CHF2 Ethane, 1,1-difluoro- 11 A' 468 386 -82 1.211
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 443 -107 1.241
CCl2O Phosgene 4 B1 580 456 -124 1.271
CHF2Cl difluorochloromethane 4 A' 812 650 -162 1.249
CHF2Cl difluorochloromethane 6 A' 413 331 -82 1.248
CHF2Cl difluorochloromethane 9 A" 366 281 -85 1.303
CHF3 Methane, trifluoro- 3 A1 700 559 -141 1.252
CHF3 Methane, trifluoro- 6 E 507 387 -120 1.310
CBr2F2 Methane, dibromodifluoro- 3 A1 140 295 155 0.475
CBr2F2 Methane, dibromodifluoro- 4 A1 168 138 -30 1.221
CBr2F2 Methane, dibromodifluoro- 5 A2 281 233 -48 1.204
CBr2F2 Methane, dibromodifluoro- 8 B2 831 683 -148 1.216
CF3Br Bromotrifluoromethane 2 A1 760 620 -140 1.226
CF3Br Bromotrifluoromethane 5 E 547 429 -118 1.275
CF3Br Bromotrifluoromethane 6 E 306 242 -64 1.263
CFCl3 Trichloromonofluoromethane 3 A1 350 279 -71 1.255
CFCl3 Trichloromonofluoromethane 6 E 241 190 -51 1.267
CF2Cl2 difluorodichloromethane 3 A1 458 369 -89 1.242
CF2Cl2 difluorodichloromethane 4 A1 262 194 -68 1.350
CF2Cl2 difluorodichloromethane 5 A2 322 245 -77 1.313
CF2Cl2 difluorodichloromethane 6 B1 902 736 -166 1.226
CF2Cl2 difluorodichloromethane 7 B1 437 352 -85 1.242
CF2Cl2 difluorodichloromethane 9 B2 446 345 -101 1.292
CF3Cl Methane, chlorotrifluoro- 2 A1 781 634 -147 1.233
CF3Cl Methane, chlorotrifluoro- 3 A1 476 360 -116 1.323
CF3Cl Methane, chlorotrifluoro- 5 E 563 434 -129 1.296
CF3Cl Methane, chlorotrifluoro- 6 E 350 252 -98 1.386
CF4 Carbon tetrafluoride 2 E 435 312 -123 1.396
CF4 Carbon tetrafluoride 4 T2 631 471 -160 1.340
C3F8 perfluoropropane 4 A1 781 640 -141 1.220
C3F8 perfluoropropane 5 A1 665 530 -135 1.255
C3F8 perfluoropropane 6 A1 547 422 -125 1.295
C3F8 perfluoropropane 7 A1 383 279 -104 1.373
C3F8 perfluoropropane 8 A1 318 218 -100 1.458
C3F8 perfluoropropane 9 A1 151 88 -63 1.716
C3F8 perfluoropropane 11 A2 537 435 -102 1.234
C3F8 perfluoropropane 12 A2 347 254 -93 1.364
C3F8 perfluoropropane 13 A2 276 141 -135 1.959
C3F8 perfluoropropane 17 B1 618 482 -136 1.282
C3F8 perfluoropropane 18 B1 461 343 -118 1.343
C3F8 perfluoropropane 19 B1 219 128 -91 1.709
C3F8 perfluoropropane 22 B2 1210 966 -244 1.252
C3F8 perfluoropropane 23 B2 1008 796 -212 1.266
C3F8 perfluoropropane 24 B2 731 575 -156 1.271
C3F8 perfluoropropane 25 B2 537 407 -130 1.319
C3F8 perfluoropropane 26 B2 337 235 -102 1.436
C3F8 perfluoropropane 27 B2 276 175 -101 1.580
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 481 -151 1.315
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 312 -83 1.267
CHOCH(CH3)CH3 Propanal, 2-methyl- 31 A" 351 285 -66 1.230
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 187 -40 1.214
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 204 -46 1.223
CH2ClCHClCH3 Propane, 1,2-dichloro- 26 A 203 168 -35 1.208
CHClCCl2 Trichloroethylene 9 A' 178 138 -40 1.294
CHClCCl2 Trichloroethylene 12 A" 215 179 -36 1.202
C6H5NO2 Nitrobenzene 6 A1 1348 1097 -251 1.229
C6H5NO2 Nitrobenzene 11 A1 851 694 -157 1.227
C6H5NO2 Nitrobenzene 13 A1 399 302 -97 1.320
C6H5NO2 Nitrobenzene 22 B1 675 532 -143 1.269
C6H5NO2 Nitrobenzene 24 B1 180 140 -40 1.284
C6H5NO2 Nitrobenzene 35 B2 531 425 -106 1.250
C6H5NO2 Nitrobenzene 36 B2 265 150 -115 1.771
C6H5CHO benzaldehyde 25 A' 224 168 -56 1.333
C6H4O2 parabenzoquinone 30 B3u 109 79 -30 1.380
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 84 -34 1.407
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 93 -30 1.327
CH2ClCH2Cl Ethane, 1,2-dichloro- 18 Bu 222 182 -40 1.218
C3H3N acrylonitrile 15 A" 362 293 -69 1.237
C3H6O 2-Propen-1-ol 1 A 3675 3251 -424 1.130
C3H6O 2-Propen-1-ol 22 A 377 289 -88 1.306
C3H6O 2-Propen-1-ol 24 A 188 80 -108 2.342
C2H2O2 Ethanedial 6 Au 801 664 -137 1.207
C2H2O2 Ethanedial 8 Bg 1048 872 -176 1.202
C2H2O2 Ethanedial 12 Bu 339 276 -63 1.227
CH3OCHO methyl formate 12 A' 318 259 -59 1.228
CH3OCHO methyl formate 16 A" 1032 819 -213 1.260
CH3OCHO methyl formate 18 A" 130 57 -73 2.289
C5H12 Pentane 23 A2 131 102 -29 1.284
C3H2N2 Malononitrile 6 A1 167 126 -41 1.328
C4H5N Pyrrole 16 B1 475 368 -107 1.290
C4H4N2 Succinonitrile 17 Bg 387 314 -73 1.231
C6H12 Cyclohexane 32 Eu 248 203 -45 1.223
C5H11N Piperidine 45 A" 254 212 -42 1.200
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 133 -60 1.451
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 156 -40 1.257
C2F4 Tetrafluoroethylene 3 Ag 394 317 -77 1.244
C2F4 Tetrafluoroethylene 4 Au 190 148 -42 1.281
C2F4 Tetrafluoroethylene 6 B1u 558 447 -111 1.248
C2F4 Tetrafluoroethylene 7 B2g 508 281 -227 1.809
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.409
CH3CH2CHO Propanal 15 A' 271 207 -64 1.308
CH3CH2CHO Propanal 23 A" 220 183 -37 1.202
CH3CH2CHO Propanal 24 A" 135 80 -55 1.691
C4H8O2 1,4-Dioxane 19 Au 288 203 -85 1.417
CO2 Carbon dioxide 3 Πu 667 435 -232 1.532
C2Cl4 Tetrachloroethylene 3 Ag 237 194 -43 1.220
C2Cl4 Tetrachloroethylene 4 Au 110 86 -24 1.280
C2Cl4 Tetrachloroethylene 7 B2g 512 410 -102 1.248
C2Cl4 Tetrachloroethylene 9 B2u 176 141 -35 1.251
C5H8 Cyclopentene 15 A' 904 752 -152 1.203
C5H8 Cyclopentene 18 A' 254 45 -209 5.700
C5H8 Cyclopentene 29 A" 1082 901 -181 1.201
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
C4H8 cyclobutane 6 A1 199 92 -107 2.166
C3H4N2 1H-Pyrazole 21 A" 516 359 -157 1.438
C3H3NO Isoxazole 7 A' 1373 1113 -260 1.234
C3H4N2 1H-Imidazole 21 A" 539 409 -130 1.319
C2H3N3 1H-1,2,4-Triazole 14 A" 990 767 -223 1.291
C2H3N3 1H-1,2,4-Triazole 15 A" 885 710 -175 1.247
C2H3N3 1H-1,2,4-Triazole 18 A" 640 395 -245 1.620
CH2N4 1H-Tetrazole 12 A" 906 719 -187 1.260
CH2N4 1H-Tetrazole 15 A" 578 402 -176 1.438
C2H4O3 trioxolane124 21 B 193 59 -134 3.256
C4H4N2 Pyridazine 13 A2 421 302 -119 1.392
C4H4N2 Pyridazine 16 B1 370 292 -78 1.267
C4H4N2 1,3-Diazine 11 A2 398 331 -67 1.203
C4H4N2 Pyrazine 7 Au 350 277 -73 1.261
C4H4N2 Pyrazine 24 B3u 418 340 -78 1.228
C3H3N3 1,3,5-Triazine 6 A2" 925 759 -166 1.219
C3H3N3 1,3,5-Triazine 14 E" 340 269 -71 1.264
C2H2N4 sym-tetrazine 2 Ag 1415 1166 -249 1.213
C2H2N4 sym-tetrazine 5 Au 335 175 -160 1.915
C2H2N4 sym-tetrazine 13 B2u 883 670 -213 1.319
C2H2N4 sym-tetrazine 18 B3u 254 -38 -292 -6.734
CH2NN diazomethane 5 B1 565 463 -102 1.221
CH2NN diazomethane 6 B1 406 314 -92 1.295
CH2NN diazomethane 9 B2 420 317 -103 1.325
C2H5F fluoroethane 18 A" 243 191 -52 1.269
COFCl Carbonic chloride fluoride 3 A' 776 637 -139 1.218
COFCl Carbonic chloride fluoride 4 A' 501 397 -104 1.263
COFCl Carbonic chloride fluoride 5 A' 415 324 -91 1.282
COFCl Carbonic chloride fluoride 6 A" 667 502 -165 1.329
CF2O Carbonic difluoride 3 A1 584 442 -142 1.323
CF2O Carbonic difluoride 4 B1 774 553 -221 1.401
CF2O Carbonic difluoride 6 B2 626 472 -154 1.326
CF3CN Acetonitrile, trifluoro- 2 A1 1227 954 -273 1.286
CF3CN Acetonitrile, trifluoro- 3 A1 802 664 -138 1.209
CF3CN Acetonitrile, trifluoro- 4 A1 522 390 -132 1.338
CF3CN Acetonitrile, trifluoro- 6 E 618 510 -108 1.212
CF3CN Acetonitrile, trifluoro- 7 E 463 353 -110 1.311
CF3CN Acetonitrile, trifluoro- 8 E 196 127 -69 1.542
NH2CN cyanamide 5 A' 408 594 186 0.687
NH2CN cyanamide 6 A' 487 392 -95 1.244
NH2CN cyanamide 9 A" 435 342 -93 1.273
HOCN cyanic acid 5 A' 460 356 -104 1.292
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 471 -135 1.286
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 121 -104 1.854
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 425 -115 1.271
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 283 -82 1.290
C4H6O2 2,3-Butanedione 9 Ag 614 450 -164 1.363
C4H6O2 2,3-Butanedione 10 Ag 369 292 -77 1.263
C4H6O2 2,3-Butanedione 13 Au 1111 917 -194 1.211
C4H6O2 2,3-Butanedione 16 Au 48 -33 -81 -1.449
C4H6O2 2,3-Butanedione 21 Bg 240 21 -219 11.622
C4H6O2 2,3-Butanedione 30 Bu 250 172 -78 1.451
CH2CO Ketene 6 B1 528 395 -133 1.337
CH2CO Ketene 9 B2 433 358 -75 1.211
OCS Carbonyl sulfide 3 Π 520 397 -123 1.311
C3H6O Oxetane 8 A1 908 747 -161 1.216
C3H6O Oxetane 12 A2 986 794 -192 1.242
C3H6O Oxetane 23 B2 1228 1015 -213 1.210
C3O2 Carbon suboxide 5 Πg 573 442 -131 1.296
C3O2 Carbon suboxide 6 Πu 550 420 -130 1.310
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
CH3COF Acetyl fluoride 9 A' 598 489 -109 1.224
CH3COF Acetyl fluoride 10 A' 420 345 -75 1.218
CH3COF Acetyl fluoride 14 A" 567 471 -96 1.203
CH3COF Acetyl fluoride 15 A" 123 63 -60 1.953
C5H8 1,4-Pentadiene 15 A 421 338 -83 1.246
C5H8 1,4-Pentadiene 16 A 137 266 129 0.514
C5H8 1,4-Pentadiene 17 A 102 68 -34 1.493
C6H10 1,5-Hexadiene 14 Ag 351 238 -113 1.478
C6H10 1,5-Hexadiene 20 Au 649 526 -123 1.233
C6H10 1,5-Hexadiene 29 Bg 264 134 -130 1.964
COBr2 Carbonic dibromide 4 B1 757 449 -308 1.688
COBr2 Carbonic dibromide 6 B2 512 329 -183 1.555
CH3NO3 Methyl nitrate 10 A' 657 505 -152 1.302
CH3NO3 Methyl nitrate 11 A' 578 417 -161 1.387
CH3NO3 Methyl nitrate 12 A' 340 261 -79 1.303
CH3NO3 Methyl nitrate 16 A" 758 482 -276 1.572
CH3ONO Methyl nitrite 15 A" 186 65 -121 2.880
CH3SSCH3 Disulfide, dimethyl 13 A 117 81 -36 1.441
C6H8 1,4-Cyclohexadiene 19 B1u 108 86 -22 1.261
CO+ carbon monoxide cation 1 Σ 2214 1768 -447 1.253
CO+ carbon monoxide cation 1 Σ 2214 1768 -447 1.253
CO+ carbon monoxide cation 1 Σ 2214 1768 -447 1.253
CO+ carbon monoxide cation 1 Σ 2214 1768 -447 1.253
CH2D2 methane-d2 6 B1 3013 2348 -665 1.283
CH2D2 methane-d2 8 B2 2234 3165 931 0.706
C4H2N2 Fumaronitrile 18 Bu 148 119 -29 1.248
C6H8 1,3,5-Hexatriene, (E)- 35 Bu 590 491 -99 1.201
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 133 -37 1.274
CDCl3 trichloromethane-d 6 E 262 218 -44 1.203
C4N2 2-Butynedinitrile 3 Σg 692 555 -137 1.247
CaO Calcium monoxide 1 Σ 732 539 -193 1.358
GeO2 Germanium dioxide 2 Σu 1062 768 -294 1.383
GeO2 Germanium dioxide 3 Πu 196 124 -71 1.575
LiOH lithium hydroxide 3 Π 257 655 398 0.392
SiF2 Silicon difluoride 2 A1 278 225 -53 1.235
GeH3CH3 methyl germane 5 A1 602 498 -104 1.208
GeH3CH3 methyl germane 6 A2 157 119 -38 1.322
FCN Cyanogen fluoride 3 Π 451 366 -85 1.231
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.408
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 131 -40 1.305
Si2H6 disilane 4 A1u 131 77 -54 1.707
CCl2 dichloromethylene 2 A1 335 264 -71 1.269
CH3OCH2CN Methoxyacetonitrile 13 A' 586 479 -107 1.225
CH3OCH2CN Methoxyacetonitrile 15 A' 243 152 -91 1.603
CH3OCH2CN Methoxyacetonitrile 24 A" 113 82 -31 1.381
C2H5 Ethyl radical 9 A' 528 378 -150 1.395
CH3OO methylperoxy radical 8 A' 482 396 -86 1.217
CH3OO methylperoxy radical 12 A" 170 98 -72 1.740
CF2 Difluoromethylene 2 A1 667 540 -127 1.236
CF3 Trifluoromethyl radical 2 A1 701 544 -157 1.288
CF3 Trifluoromethyl radical 4 E 509 394 -115 1.292
C4H9N Cyclobutylamine 21 A' 174 100 -74 1.738
C4H9N Cyclobutylamine 36 A" 240 198 -42 1.214
SF6 Sulfur Hexafluoride 1 A1g 774 545 -228 1.419
SF6 Sulfur Hexafluoride 2 Eg 642 513 -129 1.250
SF6 Sulfur Hexafluoride 4 T1u 616 330 -286 1.868
SF6 Sulfur Hexafluoride 5 T2g 525 276 -249 1.901
SF6 Sulfur Hexafluoride 6 T2u 347 193 -154 1.796
COHCl Formyl chloride 6 A" 932 768 -164 1.213
CH2OH Hydroxymethyl radical 8 A 482 689 207 0.700
CH2OH Hydroxymethyl radical 9 A 234 511 277 0.458
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 843 -293 1.347
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 152 -112 1.740
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 93 -265 3.836
SO2F2 Sulfuryl fluoride 1 A1 1269 851 -418 1.490
SO2F2 Sulfuryl fluoride 2 A1 848 577 -271 1.471
SO2F2 Sulfuryl fluoride 3 A1 544 242 -302 2.248
SO2F2 Sulfuryl fluoride 4 A1 385 168 -217 2.291
SO2F2 Sulfuryl fluoride 5 A2 388 177 -211 2.196
SO2F2 Sulfuryl fluoride 6 B1 885 621 -264 1.426
SO2F2 Sulfuryl fluoride 7 B1 539 237 -302 2.276
SO2F2 Sulfuryl fluoride 8 B2 1502 979 -523 1.533
SO2F2 Sulfuryl fluoride 9 B2 553 261 -292 2.117
HCCF Fluoroacetylene 5 Π 367 291 -76 1.262
C3H3 Propargyl radical 6 B1 687 555 -132 1.238
HO2 Hydroperoxy radical 1 A' 3436 2849 -587 1.206
OH- hydroxide anion 1 Σ 3738 2420 -1318 1.545
OH Hydroxyl radical 1 Σ 3738 3161 -576 1.182
OH+ hydoxyl cation 1 Σ 3113 2706 -408 1.151
NF2 Difluoroamino radical 2 A1 573 464 -109 1.234
CCl+ carbon monochloride cation 1 Σ 1175 919 -256 1.279
CHOCHCHCH3 2-Butenal 18 A' 230 177 -53 1.297
CH2CHO Vinyloxy radical 12 A" 404 -399 -803 -1.014
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.304
SeO2 Selenium dioxide 1 A1 922 717 -205 1.287
SeO2 Selenium dioxide 2 A1 373 276 -96 1.348
SeO2 Selenium dioxide 3 B2 966 716 -249 1.348
SO2 Sulfur dioxide 1 A1 1151 873 -279 1.319
SO2 Sulfur dioxide 2 A1 518 355 -162 1.457
SO2 Sulfur dioxide 3 B2 1362 906 -456 1.504
SO3 Sulfur trioxide 1 A1' 1065 707 -358 1.507
SO3 Sulfur trioxide 2 A2" 498 156 -342 3.197
SO3 Sulfur trioxide 3 E' 1391 896 -495 1.553
SO3 Sulfur trioxide 4 E' 530 250 -280 2.117
C2Cl2 dichloroacetylene 4 Πg 333 248 -85 1.340
C2Cl2+ dichloroacetylene cation 5 Πu 233 151 -82 1.548
HClO4 perchloric acid 2 A' 1307 774 -533 1.688
HClO4 perchloric acid 3 A' 1180 632 -548 1.866
HClO4 perchloric acid 4 A' 1038 559 -479 1.858
HClO4 perchloric acid 5 A' 711 354 -357 2.010
HClO4 perchloric acid 6 A' 569 180 -389 3.168
HClO4 perchloric acid 7 A' 548 161 -387 3.406
HClO4 perchloric acid 8 A' 405 121 -284 3.335
HClO4 perchloric acid 9 A" 1242 627 -615 1.982
HClO4 perchloric acid 10 A" 576 168 -408 3.421
HClO4 perchloric acid 11 A" 408 126 -282 3.248
HClO4 perchloric acid 12 A" 191 -34 -225 -5.604
ClFO3 Perchloryl fluoride 1 A1 1061 560 -501 1.896
ClFO3 Perchloryl fluoride 2 A1 715 399 -316 1.792
ClFO3 Perchloryl fluoride 3 A1 549 160 -389 3.438
ClFO3 Perchloryl fluoride 4 E 1315 643 -672 2.046
ClFO3 Perchloryl fluoride 5 E 589 174 -415 3.380
ClFO3 Perchloryl fluoride 6 E 405 113 -292 3.572
SiO2 silicon dioxide 3 Πu 273 118 -154 2.308
BF3 Borane, trifluoro- 2 A2" 691 551 -140 1.253
BF3+ boron trifluoride cation 3 E' 1662 955 -707 1.740
BF3+ boron trifluoride cation 4 E' 411 249 -162 1.652
NaH sodium hydride 1 Σ 1172 1794 622 0.653
NaH sodium hydride 1 Σ 1172 1794 622 0.653
NaH sodium hydride 1 Σ 1172 1794 622 0.653
NaH sodium hydride 1 Σ 1172 1794 622 0.653
HCl+ hydrogen chloride cation 1 Σ 2674 2263 -411 1.182
PF5 Phosphorus pentafluoride 1 A1' 816 596 -220 1.370
PF5 Phosphorus pentafluoride 4 A2" 575 362 -213 1.586
PF5 Phosphorus pentafluoride 5 E' 1024 793 -231 1.291
PF5 Phosphorus pentafluoride 6 E' 533 326 -207 1.633
PF5 Phosphorus pentafluoride 7 E' 174 57 -117 3.071
PF5 Phosphorus pentafluoride 8 E" 520 319 -201 1.632
HF Hydrogen fluoride 1 Σ 4138 3415 -723 1.212
NH3+ ammonia cation 2 A2" 903 635 -269 1.423
H2SO4 Sulfuric acid 3 A 1136 838 -298 1.355
H2SO4 Sulfuric acid 4 A 831 537 -294 1.548
H2SO4 Sulfuric acid 5 A 548 265 -283 2.068
H2SO4 Sulfuric acid 6 A 422 227 -195 1.858
H2SO4 Sulfuric acid 7 A 379 152 -227 2.491
H2SO4 Sulfuric acid 8 A 224 129 -95 1.743
H2SO4 Sulfuric acid 10 B 1452 1119 -333 1.298
H2SO4 Sulfuric acid 11 B 1157 937 -219 1.234
H2SO4 Sulfuric acid 12 B 882 581 -301 1.519
H2SO4 Sulfuric acid 13 B 558 256 -302 2.183
H2SO4 Sulfuric acid 14 B 506 244 -262 2.073
H2SO4 Sulfuric acid 15 B 288 207 -80 1.387
NaF sodium fluoride 1 Σ 536 770 234 0.696
MgH2 magnesium dihydride 2 Σu 1572 2098 526 0.749
HNO3 Nitric acid 6 A' 647 460 -187 1.408
HNO3 Nitric acid 7 A' 579 364 -215 1.591
HNO3 Nitric acid 8 A" 762 491 -271 1.551
SOCl2 thionyl chloride 1 A' 1251 1019 -232 1.227
SOCl2 thionyl chloride 2 A' 492 407 -85 1.209
SOCl2 thionyl chloride 3 A' 344 258 -86 1.332
SOCl2 thionyl chloride 4 A' 194 115 -79 1.688
SOCl2 thionyl chloride 6 A" 284 222 -62 1.280
PCl3 Phosphorus trichloride 4 E 198 153 -45 1.295
H2O2 Hydrogen peroxide 1 A 3599 3130 -469 1.150
H2O2 Hydrogen peroxide 4 A 371 192 -179 1.937
H2O2 Hydrogen peroxide 5 B 3608 3139 -469 1.150
N2 Nitrogen diatomic 1 Σg 2359 1942 -416 1.214
N2 Nitrogen diatomic 1 Σg 2359 1942 -416 1.214
N2 Nitrogen diatomic 1 Σg 2359 1942 -416 1.214
N2 Nitrogen diatomic 1 Σg 2359 1942 -416 1.214
H2O Water 1 A1 3657 3193 -464 1.145
O2+ diatomic oxygen cation 1 Σg 1906 1516 -390 1.257
O2+ diatomic oxygen cation 1 Σg 1906 1516 -390 1.257
O2+ diatomic oxygen cation 1 Σg 1906 1516 -390 1.257
O2+ diatomic oxygen cation 1 Σg 1906 1516 -390 1.257
HN3 hydrogen azide 5 A' 534 378 -156 1.413
HN3 hydrogen azide 6 A" 607 424 -183 1.431
F2SO Thionyl Fluoride 1 A' 1335 974 -361 1.371
F2SO Thionyl Fluoride 2 A' 808 661 -147 1.222
F2SO Thionyl Fluoride 3 A' 530 332 -199 1.600
F2SO Thionyl Fluoride 4 A' 378 215 -163 1.756
F2SO Thionyl Fluoride 5 A" 747 616 -131 1.214
F2SO Thionyl Fluoride 6 A" 393 256 -136 1.531
FOOF Perfluoroperoxide 4 A 202 166 -36 1.213
FOOF Perfluoroperoxide 5 B 614 1034 420 0.594
GaF3 Gallium trifluoride 2 A2" 202 81 -121 2.505
GaF3 Gallium trifluoride 3 E' 745 338 -407 2.204
GaF3 Gallium trifluoride 4 E' 192 -283 -475 -0.679
NF3 Nitrogen trifluoride 2 A1 647 517 -130 1.252
NF3 Nitrogen trifluoride 4 E 492 369 -123 1.335
PF3 Phosphorus trifluoride 2 A1 487 359 -128 1.357
PF3 Phosphorus trifluoride 4 E 344 266 -78 1.292
SiF4 Silicon tetrafluoride 1 A1 800 615 -185 1.302
SiF4 Silicon tetrafluoride 2 E 268 184 -84 1.460
SiF4 Silicon tetrafluoride 4 T2 389 266 -123 1.461
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.556
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.556
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.343
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.343
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.556
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.556
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.343
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.343
AsF5 Arsenic pentafluoride 1 A1' 734 556 -178 1.321
AsF5 Arsenic pentafluoride 2 A1' 644 510 -134 1.264
AsF5 Arsenic pentafluoride 3 A2" 787 639 -148 1.231
AsF5 Arsenic pentafluoride 4 A2" 400 287 -113 1.393
AsF5 Arsenic pentafluoride 5 E' 811 605 -206 1.340
AsF5 Arsenic pentafluoride 6 E' 372 247 -125 1.503
AsF5 Arsenic pentafluoride 7 E' 123 18 -105 6.760
AsF5 Arsenic pentafluoride 8 E" 386 270 -116 1.428
BeF2 Beryllium fluoride 3 Πu 343 259 -84 1.325
HSO3F Fluorosulfonic acid 1 A 3602 3190 -412 1.129
HSO3F Fluorosulfonic acid 2 A 1486 1094 -392 1.359
HSO3F Fluorosulfonic acid 3 A 1243 953 -290 1.304
HSO3F Fluorosulfonic acid 4 A 1150 843 -307 1.364
HSO3F Fluorosulfonic acid 5 A 896 607 -289 1.477
HSO3F Fluorosulfonic acid 6 A 823 549 -274 1.498
HSO3F Fluorosulfonic acid 7 A 562 252 -310 2.229
HSO3F Fluorosulfonic acid 8 A 551 248 -303 2.226
HSO3F Fluorosulfonic acid 9 A 518 240 -278 2.157
HSO3F Fluorosulfonic acid 10 A 409 227 -182 1.803
HSO3F Fluorosulfonic acid 11 A 390 159 -231 2.460
HSO3F Fluorosulfonic acid 12 A 266 152 -114 1.753
FNO Nitrosyl fluoride 1 A' 1844 1440 -404 1.281
FNO3 Fluorine nitrate 5 A' 633 519 -114 1.221
FNO3 Fluorine nitrate 6 A' 455 356 -99 1.277
FNO3 Fluorine nitrate 7 A' 303 188 -115 1.609
FNO3 Fluorine nitrate 8 A" 709 431 -278 1.645
ClF3 Chlorine trifluoride 1 A1 752 522 -230 1.440
ClF3 Chlorine trifluoride 2 A1 529 424 -105 1.247
ClF3 Chlorine trifluoride 3 A1 328 192 -136 1.708
ClF3 Chlorine trifluoride 4 B1 328 196 -132 1.674
ClF3 Chlorine trifluoride 6 B2 442 251 -191 1.761
Cl2O Dichlorine monoxide 2 A1 296 244 -52 1.214
SO2Cl2 Sulfuryl chloride 1 A1 1205 858 -347 1.404
SO2Cl2 Sulfuryl chloride 2 A1 577 372 -205 1.551
SO2Cl2 Sulfuryl chloride 3 A1 408 228 -180 1.786
SO2Cl2 Sulfuryl chloride 4 A1 218 97 -121 2.250
SO2Cl2 Sulfuryl chloride 5 A2 282 153 -129 1.842
SO2Cl2 Sulfuryl chloride 6 B1 586 387 -199 1.515
SO2Cl2 Sulfuryl chloride 7 B1 388 205 -183 1.897
SO2Cl2 Sulfuryl chloride 8 B2 1434 951 -483 1.507
SO2Cl2 Sulfuryl chloride 9 B2 362 198 -164 1.824
NH2OH hydroxylamine 1 A' 3650 3237 -413 1.128
NH2OH hydroxylamine 9 A" 386 169 -217 2.282
ZnCN Zinc monocyanide 2 Σ 418 670 252 0.624
ZnCN Zinc monocyanide 3 Π 212 517 305 0.410
N2O Nitrous oxide 3 Π 589 389 -200 1.515
NCl3 nitrogen trichloride 2 A1 349 285 -64 1.225
NCl3 nitrogen trichloride 4 E 257 199 -58 1.294
Cl3PO Phosphoryl chloride 1 A1 1322 1088 -234 1.215
Cl3PO Phosphoryl chloride 2 A1 481 396 -85 1.216
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.462
Cl3PO Phosphoryl chloride 4 E 590 475 -115 1.243
Cl3PO Phosphoryl chloride 5 E 333 220 -113 1.512
Cl3PO Phosphoryl chloride 6 E 187 125 -62 1.499
SiCl4 Silane, tetrachloro- 2 E 150 121 -29 1.237
SiCl4 Silane, tetrachloro- 4 T2 221 182 -39 1.215
PCl5 Phosphorus pentachloride 2 A1' 370 293 -77 1.263
PCl5 Phosphorus pentachloride 4 A2" 299 232 -67 1.291
PCl5 Phosphorus pentachloride 6 E' 273 207 -66 1.321
PCl5 Phosphorus pentachloride 7 E' 100 55 -45 1.812
PCl5 Phosphorus pentachloride 8 E" 261 197 -64 1.324
O3 Ozone 2 A1 705 545 -160 1.294
H3BO3 Boric acid 4 A" 666 526 -140 1.267
H3BO3 Boric acid 9 E' 432 348 -84 1.242
OClO Chlorine dioxide 1 A1 946 643 -303 1.471
OClO Chlorine dioxide 2 A1 448 221 -226 2.022
OClO Chlorine dioxide 3 B2 1110 496 -614 2.238
NO+ nitric oxide cation 1 Σ 2377 1711 -666 1.389
NO2 Nitrogen dioxide 2 A1 750 557 -193 1.348
NO2 Nitrogen dioxide 3 B2 1618 1342 -276 1.206
N2O4 Dinitrogen tetroxide 2 Ag 807 643 -164 1.255
N2O4 Dinitrogen tetroxide 3 Ag 265 200 -65 1.323
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.392
N2O4 Dinitrogen tetroxide 6 B1u 755 546 -209 1.383
N2O4 Dinitrogen tetroxide 7 B2g 657 400 -257 1.643
N2O4 Dinitrogen tetroxide 9 B2u 265 55 -210 4.825
N2O4 Dinitrogen tetroxide 11 B3g 480 321 -159 1.494
N2O4 Dinitrogen tetroxide 12 B3u 425 241 -184 1.765
N2O3 Dinitrogen trioxide 4 A' 773 622 -151 1.242
N2O3 Dinitrogen trioxide 5 A' 627 519 -108 1.208
N2O3 Dinitrogen trioxide 7 A' 205 143 -62 1.433
N2O3 Dinitrogen trioxide 8 A" 414 336 -78 1.230
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.506
SCl2 Sulfur dichloride 2 A1 208 172 -36 1.212
SCl2 Sulfur dichloride 2 A1 208 172 -36 1.212
SCl2 Sulfur dichloride 2 A1 208 172 -36 1.212
SCl2 Sulfur dichloride 2 A1 208 172 -36 1.212
NaK Sodium Potassium 1 Σ 124 246 122 0.505
Li2O dilithium oxide 3 Πu 112 165 53 0.677
C3 carbon trimer 3 Πu 63 26 -38 2.481
C3 carbon trimer 3 Πu 63 25 -38 2.488
C3 carbon trimer 3 Πu 63 26 -38 2.481
C3 carbon trimer 3 Πu 63 25 -38 2.488
CaOH Calcium monohydroxide 1 Σ 3847 3423 -424 1.124
CaOH Calcium monohydroxide 2 Σ 353 579 226 0.610
CaOH Calcium monohydroxide 3 Π 609 -437 -1046 -1.393
NaLi lithium sodium 1 Σ 257 374 117 0.686
ClNO2 Nitryl chloride 2 A1 793 617 -175 1.284
ClNO2 Nitryl chloride 4 B1 652 451 -200 1.443
ClNO2 Nitryl chloride 6 B2 408 304 -104 1.341
P2H4 H2PPH2 7 A 169 105 -64 1.612
H2S2 HSSH 4 A 417 324 -93 1.288
F3PO Phosphoryl fluoride 1 A1 1417 1077 -340 1.315
F3PO Phosphoryl fluoride 2 A1 873 627 -246 1.393
F3PO Phosphoryl fluoride 3 A1 472 290 -182 1.627
F3PO Phosphoryl fluoride 4 E 991 746 -245 1.328
F3PO Phosphoryl fluoride 5 E 482 254 -228 1.901
F3PO Phosphoryl fluoride 6 E 336 186 -150 1.803
CuH Copper monohydride 1 Σ 1941 1120 -821 1.733
CuH Copper monohydride 1 Σ 1941 1120 -821 1.733
CuH Copper monohydride 1 Σ 1941 1120 -821 1.733
CuH Copper monohydride 1 Σ 1941 1120 -821 1.733
GaH3 Gallium trihydride 3 E' 1933 2878 945 0.672
DO Hydroxyl-d 1 Σ 2720 2301 -419 1.182
GeH3 Germyl radical 2 A1 663 399 -264 1.660
GeH3 Germyl radical 4 E 857 614 -243 1.397
NH2- amino anion 1 A1 3122 2491 -631 1.253
NH2- amino anion 3 B2 3190 2589 -601 1.232
KrF2 Krypton difluoride 1 Σg 449 321 -128 1.398
KrF2 Krypton difluoride 2 Σu 593 483 -109 1.227
KrF2 Krypton difluoride 3 Πu 235 134 -101 1.756
NH Imidogen 1 Σ 3283 2874 -409 1.142
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1145 -378 1.330
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 273 -91 1.333
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 301 -122 1.404
SF5Cl sulfur chloropentafluoride 2 A1 707 544 -163 1.299
SF5Cl sulfur chloropentafluoride 3 A1 602 366 -236 1.643
SF5Cl sulfur chloropentafluoride 4 A1 402 262 -140 1.537
SF5Cl sulfur chloropentafluoride 5 B1 625 282 -343 2.212
SF5Cl sulfur chloropentafluoride 7 B2 505 191 -314 2.647
SF5Cl sulfur chloropentafluoride 9 E 579 322 -257 1.800
SF5Cl sulfur chloropentafluoride 10 E 441 246 -195 1.796
SF5Cl sulfur chloropentafluoride 11 E 397 149 -248 2.664
AlF2Cl Aluminum chloride difluoride 3 A1 250 193 -57 1.293
AlF2Cl Aluminum chloride difluoride 4 B1 260 190 -70 1.367
CaF Calcuium monofluoride 1 Σ 581 449 -133 1.296
SO+ sulfur monoxide cation 1 Σ 1360 1075 -285 1.265
HOClO Chlorous acid 2 A 1173 939 -234 1.250
HOClO Chlorous acid 3 A 978 761 -217 1.285
HOClO Chlorous acid 4 A 592 463 -129 1.279
GeF2 Germanium difluoride 3 B2 663 552 -111 1.200
GaF Gallium monofluoride 1 Σ 622 1014 392 0.613
ZnH Zinc monohydride 1 Σ 1608 2131 524 0.754
HOF Hypofluorous acid 1 A' 3537 3094 -443 1.143
DF Hydrofluoric acid-d 1 Σ 2998 2476 -522 1.211
PO+ phosphorus monoxide cation 1 Σ 1405 1166 -239 1.205
ClONO2 Chlorine nitrate 6 A' 434 329 -105 1.320
ClONO2 Chlorine nitrate 7 A' 273 169 -105 1.622
ClONO2 Chlorine nitrate 8 A" 711 455 -256 1.562
H2O3 Hydrogen trioxide 1 A 3530 3106 -424 1.136
H2O3 Hydrogen trioxide 6 B 3530 3108 -422 1.136
HDO Water-d1 1 A' 3707 3299 -408 1.124
HDO Water-d1 1 A' 3707 3299 -408 1.124
FO2 Dioxygen monofluoride 1 A' 1487 1150 -337 1.293
FO2 Dioxygen monofluoride 2 A' 579 246 -333 2.355
FO2 Dioxygen monofluoride 3 A' 376 217 -159 1.734
NH2F monofluoroamine 1 A' 3269 2829 -440 1.155
ClOO chloroperoxy radical 3 A' 201 321 120 0.627
B2H6 Diborane 14 B2u 368 304 -64 1.212
AlH4- Aluminum tetrahydride anion 3 T2 1628 2053 425 0.793
SSO Disulfur monoxide 1 A' 1166 898 -269 1.299
SSO Disulfur monoxide 3 A' 380 291 -89 1.305
OBrO OBrO 1 A1 799 614 -186 1.302
OBrO OBrO 2 A1 312 199 -114 1.572
OBrO OBrO 3 B2 849 527 -321 1.610
NCO isocyanato radical 3 Π 535 404 -131 1.324
H2OH2O water dimer 1 A' 3735 3318 -417 1.126
H2OH2O water dimer 2 A' 3660 3231 -429 1.133
H2OH2O water dimer 3 A' 3601 3062 -539 1.176
H2OH2O water dimer 6 A' 311 608 297 0.511
H2OH2O water dimer 7 A' 143 382 239 0.374
H2OH2O water dimer 8 A' 103 319 216 0.322
H2OH2O water dimer 10 A" 523 890 367 0.588
H2OH2O water dimer 11 A" 108 363 255 0.298
Na2 Sodium diatomic 1 Σg 159 429 270 0.371
F3- trifluoride anion 2 Σu 550 816 266 0.674
H2POH Phosphinous acid 9 A" 375 149 -226 2.518
H3+ hydrogen trimer cation 2 E' 2521 1805 -716 1.397
Mg2 Magnesium diatomic 1 Σg 51 298 247 0.171
HCNH+ HCNH+ 5 Π 646 535 -111 1.208
ONONO Nitrosyl nitrite 6 B1 140 105 -35 1.334
ONONO Nitrosyl nitrite 9 B2 380 550 170 0.691