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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
CH3COOH Acetic acid 11 A' 657 450 -207 1.461
CH3COOH Acetic acid 18 A" 93 34 -59 2.738
HCOOH Formic acid 7 A' 625 484 -141 1.292
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.663
C3H4O2 β–Propiolactone 13 A' 513 409 -104 1.254
CCl4 Carbon tetrachloride 2 E 217 177 -40 1.227
H2CO+ formaldehyde cation 2 A1 1675 1360 -315 1.232
CH3OH Methyl alcohol 1 A' 3681 3259 -422 1.130
CH3OH Methyl alcohol 1 A' 3681 3258 -423 1.130
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 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 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
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
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
CHF3 Methane, trifluoro- 6 E 507 387 -120 1.310
CHF3 Methane, trifluoro- 3 A1 700 559 -141 1.252
CHF2Cl difluorochloromethane 9 A" 366 281 -85 1.303
CHF2Cl difluorochloromethane 6 A' 413 331 -82 1.248
CHF2Cl difluorochloromethane 4 A' 812 650 -162 1.249
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
CCl2O Phosgene 4 B1 580 456 -124 1.271
CF3Br Bromotrifluoromethane 6 E 306 242 -64 1.263
CF3Br Bromotrifluoromethane 5 E 547 429 -118 1.275
CF3Br Bromotrifluoromethane 2 A1 760 620 -140 1.226
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
CBr2F2 Methane, dibromodifluoro- 8 B2 831 683 -148 1.216
CBr2F2 Methane, dibromodifluoro- 5 A2 281 233 -48 1.204
CBr2F2 Methane, dibromodifluoro- 4 A1 168 138 -30 1.221
CBr2F2 Methane, dibromodifluoro- 3 A1 140 295 155 0.475
CHClCCl2 Trichloroethylene 12 A" 215 179 -36 1.202
CFCl3 Trichloromonofluoromethane 3 A1 350 279 -71 1.255
CFCl3 Trichloromonofluoromethane 6 E 241 190 -51 1.267
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
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
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
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
C6H4O2 parabenzoquinone 30 B3u 109 79 -30 1.380
C6H5CHO benzaldehyde 25 A' 224 168 -56 1.333
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 84 -34 1.407
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 93 -30 1.327
C3H3N acrylonitrile 15 A" 362 293 -69 1.237
CH2ClCH2Cl Ethane, 1,2-dichloro- 18 Bu 222 182 -40 1.218
C3H6O 2-Propen-1-ol 22 A 377 289 -88 1.306
C3H6O 2-Propen-1-ol 24 A 188 80 -108 2.342
C3H6O 2-Propen-1-ol 1 A 3675 3251 -424 1.130
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
C5H12 Pentane 23 A2 131 102 -29 1.284
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
C4H5N Pyrrole 16 B1 475 368 -107 1.290
C3H2N2 Malononitrile 6 A1 167 126 -41 1.328
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
C4H6O2 2,3-Butanedione 30 Bu 250 172 -78 1.451
C4H6O2 2,3-Butanedione 21 Bg 240 21 -219 11.622
C4H6O2 2,3-Butanedione 16 Au 48 -33 -81 -1.449
C4H6O2 2,3-Butanedione 13 Au 1111 917 -194 1.211
C4H6O2 2,3-Butanedione 10 Ag 369 292 -77 1.263
C4H6O2 2,3-Butanedione 9 Ag 614 450 -164 1.363
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 283 -82 1.290
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 425 -115 1.271
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 121 -104 1.854
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 471 -135 1.286
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
HOCN cyanic acid 5 A' 460 356 -104 1.292
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
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 6 B2 512 329 -183 1.555
COBr2 Carbonic dibromide 4 B1 757 449 -308 1.688
CH3NO3 Methyl nitrate 11 A' 578 417 -161 1.387
CH3NO3 Methyl nitrate 10 A' 657 505 -152 1.302
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
CaO Calcium monoxide 1 Σ 732 539 -193 1.358
LiOH lithium hydroxide 3 Π 257 655 398 0.392
C4N2 2-Butynedinitrile 3 Σg 692 555 -137 1.247
CDCl3 trichloromethane-d 6 E 262 218 -44 1.203
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.408
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 131 -40 1.305
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
GeO2 Germanium dioxide 2 Σu 1062 768 -294 1.383
GeO2 Germanium dioxide 3 Πu 196 124 -71 1.575
SiF2 Silicon difluoride 2 A1 278 225 -53 1.235
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
SF6 Sulfur Hexafluoride 6 T2u 347 193 -154 1.796
SF6 Sulfur Hexafluoride 5 T2g 525 276 -249 1.901
SF6 Sulfur Hexafluoride 4 T1u 616 330 -286 1.868
SF6 Sulfur Hexafluoride 2 Eg 642 513 -129 1.250
SF6 Sulfur Hexafluoride 1 A1g 774 545 -228 1.419
CF3 Trifluoromethyl radical 4 E 509 394 -115 1.292
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
CF3 Trifluoromethyl radical 2 A1 701 544 -157 1.288
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
C4H9N Cyclobutylamine 36 A" 240 198 -42 1.214
C4H9N Cyclobutylamine 21 A' 174 100 -74 1.738
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
OH- hydroxide anion 1 Σ 3738 2420 -1318 1.545
OH+ hydoxyl cation 1 Σ 3113 2706 -408 1.151
HO2 Hydroperoxy radical 1 A' 3436 2849 -587 1.206
CHOCHCHCH3 2-Butenal 18 A' 230 177 -53 1.297
CCl+ carbon monochloride cation 1 Σ 1175 919 -256 1.279
NF2 Difluoroamino radical 2 A1 573 464 -109 1.234
OH Hydroxyl radical 1 Σ 3738 3161 -576 1.182
CH2CHO Vinyloxy radical 12 A" 404 -399 -803 -1.014
C2Cl2+ dichloroacetylene cation 5 Πu 233 151 -82 1.548
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.304
HF Hydrogen fluoride 1 Σ 4138 3415 -723 1.212
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
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
C2Cl2 dichloroacetylene 4 Πg 333 248 -85 1.340
HClO4 perchloric acid 2 A' 1307 774 -533 1.688
HClO4 perchloric acid 3 A' 1180 632 -548 1.866
SeO2 Selenium dioxide 1 A1 922 717 -205 1.287
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
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
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
NF3 Nitrogen trifluoride 2 A1 647 517 -130 1.252
NF3 Nitrogen trifluoride 4 E 492 369 -123 1.335
NH3+ ammonia cation 2 A2" 903 635 -269 1.423
NaF sodium fluoride 1 Σ 536 770 234 0.696
MgH2 magnesium dihydride 2 Σu 1572 2098 526 0.749
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 4 E' 263 196 -67 1.343
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.343
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
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
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
ZnCN Zinc monocyanide 2 Σ 418 670 252 0.624
ZnCN Zinc monocyanide 3 Π 212 517 305 0.410
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
PCl3 Phosphorus trichloride 4 E 198 153 -45 1.295
H2O2 Hydrogen peroxide 1 A 3599 3130 -469 1.150
N2O Nitrous oxide 3 Π 589 389 -200 1.515
H2O2 Hydrogen peroxide 4 A 371 192 -179 1.937
H2O2 Hydrogen peroxide 5 B 3608 3139 -469 1.150
BeF2 Beryllium fluoride 3 Πu 343 259 -84 1.325
FNO Nitrosyl fluoride 1 A' 1844 1440 -404 1.281
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
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
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
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
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
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
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
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
FNO3 Fluorine nitrate 8 A" 709 431 -278 1.645
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
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
NaK Sodium Potassium 1 Σ 124 246 122 0.505
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
O3 Ozone 2 A1 705 545 -160 1.294
H3BO3 Boric acid 9 E' 432 348 -84 1.242
NO+ nitric oxide cation 1 Σ 2377 1711 -666 1.389
NaLi lithium sodium 1 Σ 257 374 117 0.686
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
Li2O dilithium oxide 3 Πu 112 165 53 0.677
H3BO3 Boric acid 4 A" 666 526 -140 1.267
NO2 Nitrogen dioxide 2 A1 750 557 -193 1.348
NO2 Nitrogen dioxide 3 B2 1618 1342 -276 1.206
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
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
H2S2 HSSH 4 A 417 324 -93 1.288
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
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
NH Imidogen 1 Σ 3283 2874 -409 1.142
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
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
GaH3 Gallium trihydride 3 E' 1933 2878 945 0.672
DO Hydroxyl-d 1 Σ 2720 2301 -419 1.182
ZnH Zinc monohydride 1 Σ 1608 2131 524 0.754
GeH3 Germyl radical 2 A1 663 399 -264 1.660
DF Hydrofluoric acid-d 1 Σ 2998 2476 -522 1.211
P2H4 H2PPH2 7 A 169 105 -64 1.612
PO+ phosphorus monoxide cation 1 Σ 1405 1166 -239 1.205
GeH3 Germyl radical 4 E 857 614 -243 1.397
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
NH2- amino anion 1 A1 3122 2491 -631 1.253
NH2- amino anion 3 B2 3190 2589 -601 1.232
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
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
HOF Hypofluorous acid 1 A' 3537 3094 -443 1.143
ClONO2 Chlorine nitrate 6 A' 434 329 -105 1.320
ClONO2 Chlorine nitrate 7 A' 273 169 -105 1.622
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
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1145 -378 1.330
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
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
Na2 Sodium diatomic 1 Σg 159 429 270 0.371
ClOO chloroperoxy radical 3 A' 201 321 120 0.627
HDO Water-d1 1 A' 3707 3299 -408 1.124
HDO Water-d1 1 A' 3707 3299 -408 1.124
SSO Disulfur monoxide 1 A' 1166 898 -269 1.299
NH2F monofluoroamine 1 A' 3269 2829 -440 1.155
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
F3- trifluoride anion 2 Σu 550 816 266 0.674
H2POH Phosphinous acid 9 A" 375 149 -226 2.518
B2H6 Diborane 14 B2u 368 304 -64 1.212
AlH4- Aluminum tetrahydride anion 3 T2 1628 2053 425 0.793
H3+ hydrogen trimer cation 2 E' 2521 1805 -716 1.397
NCO isocyanato radical 3 Π 535 404 -131 1.324
ONONO Nitrosyl nitrite 6 B1 140 105 -35 1.334
ONONO Nitrosyl nitrite 9 B2 380 550 170 0.691
Mg2 Magnesium diatomic 1 Σg 51 298 247 0.171
HCNH+ HCNH+ 5 Π 646 535 -111 1.208