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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 HF/STO-3G
Calculated values were scaled by 0.8165.

Species Name mode Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 2 A1 1675 1278 -397 1.311
CH3CONH2 Acetamide 19 A 427 350 -77 1.221
HCOOH Formic acid 7 A' 625 518 -107 1.207
HCOOH Formic acid 9 A" 638 490 -148 1.301
CH3COOH Acetic acid 11 A' 657 479 -178 1.371
CH3COOH Acetic acid 16 A" 642 508 -134 1.263
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 728 -278 1.382
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 430 -242 1.561
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 274 -108 1.397
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 202 -106 1.528
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 183 -150 1.816
C2H6O2S Dimethyl sulfone 6 A1 1013 714 -299 1.419
C2H6O2S Dimethyl sulfone 7 A1 703 349 -354 2.014
C2H6O2S Dimethyl sulfone 8 A1 496 251 -245 1.974
C2H6O2S Dimethyl sulfone 9 A1 294 117 -177 2.507
C2H6O2S Dimethyl sulfone 13 A2 326 157 -169 2.075
C2H6O2S Dimethyl sulfone 17 B1 1269 971 -298 1.306
C2H6O2S Dimethyl sulfone 18 B1 986 419 -567 2.356
C2H6O2S Dimethyl sulfone 19 B1 396 191 -205 2.074
C2H6O2S Dimethyl sulfone 20 B1 262 116 -146 2.266
C2H6O2S Dimethyl sulfone 27 B2 465 164 -301 2.839
C6H6 Benzene 10 B2u 1150 943 -207 1.220
CH3CH2Cl Ethyl chloride 18 A" 251 203 -48 1.239
CH2F2 Methane, difluoro- 4 A1 529 437 -92 1.210
CHONH2 formamide 9 A' 581 482 -99 1.205
CHONH2 formamide 11 A" 603 437 -166 1.379
CHONH2 formamide 12 A" 289 -442 -731 -0.653
HNCO Isocyanic acid 5 A' 577 437 -141 1.322
HNCO Isocyanic acid 6 A" 656 473 -183 1.386
CHBr3 bromoform 6 E 155 126 -29 1.227
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 194 -82 1.423
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 193 -83 1.426
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 194 -82 1.423
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 193 -83 1.426
CH3COCl Acetyl Chloride 10 A' 348 285 -63 1.220
CH3COCl Acetyl Chloride 15 A" 166 125 -41 1.326
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 431 -119 1.276
CCl2O Phosgene 4 B1 580 470 -110 1.233
CHF2Cl difluorochloromethane 5 A' 596 491 -105 1.215
CHF2Cl difluorochloromethane 9 A" 366 298 -68 1.227
CHF3 Methane, trifluoro- 3 A1 700 559 -141 1.252
CHF3 Methane, trifluoro- 6 E 507 398 -109 1.272
N(CH3)3 Trimethylamine 11 A2 255 204 -50 1.247
N(CH3)3 Trimethylamine 22 E 281 226 -55 1.244
CBr2F2 Methane, dibromodifluoro- 3 A1 140 312 172 0.449
CF3Br Bromotrifluoromethane 5 E 547 430 -117 1.272
CFCl3 Trichloromonofluoromethane 3 A1 350 289 -61 1.213
CF2Cl2 difluorodichloromethane 3 A1 458 381 -77 1.203
CF2Cl2 difluorodichloromethane 4 A1 262 212 -50 1.236
CF2Cl2 difluorodichloromethane 5 A2 322 257 -65 1.255
CF2Cl2 difluorodichloromethane 9 B2 446 351 -95 1.272
CF3Cl Methane, chlorotrifluoro- 3 A1 476 392 -84 1.213
CF3Cl Methane, chlorotrifluoro- 5 E 563 435 -128 1.294
CF3Cl Methane, chlorotrifluoro- 6 E 350 273 -77 1.281
CF4 Carbon tetrafluoride 2 E 435 331 -104 1.315
CF4 Carbon tetrafluoride 4 T2 631 479 -152 1.318
C3F8 perfluoropropane 5 A1 665 540 -125 1.231
C3F8 perfluoropropane 6 A1 547 428 -119 1.277
C3F8 perfluoropropane 7 A1 383 298 -85 1.287
C3F8 perfluoropropane 8 A1 318 249 -69 1.277
C3F8 perfluoropropane 9 A1 151 95 -56 1.595
C3F8 perfluoropropane 11 A2 537 447 -90 1.201
C3F8 perfluoropropane 12 A2 347 278 -69 1.246
C3F8 perfluoropropane 13 A2 276 159 -117 1.736
C3F8 perfluoropropane 17 B1 618 507 -111 1.219
C3F8 perfluoropropane 18 B1 461 360 -101 1.280
C3F8 perfluoropropane 19 B1 219 139 -80 1.574
C3F8 perfluoropropane 24 B2 731 580 -151 1.260
C3F8 perfluoropropane 25 B2 537 418 -119 1.285
C3F8 perfluoropropane 26 B2 337 265 -72 1.271
C3F8 perfluoropropane 27 B2 276 195 -81 1.417
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 488 -144 1.295
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 316 -79 1.248
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 186 -41 1.222
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 200 -50 1.248
CH2ClCHClCH3 Propane, 1,2-dichloro- 27 A 108 86 -22 1.255
CH3COCH2CH3 2-Butanone 19 A' 413 343 -70 1.203
CH3COCH2CH3 2-Butanone 20 A' 260 204 -56 1.277
CH3COCH2CH3 2-Butanone 33 A" 87 49 -38 1.762
CHClCCl2 Trichloroethylene 9 A' 178 141 -37 1.260
CH3COOCH3 methyl acetate 17 A' 303 245 -58 1.235
CH3COOCH3 methyl acetate 24 A" 607 497 -110 1.222
CH3COOCH3 methyl acetate 25 A" 187 148 -39 1.268
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.373
C6H5NO2 Nitrobenzene 22 B1 675 562 -113 1.201
C6H5NO2 Nitrobenzene 35 B2 531 426 -105 1.247
C6H5NO2 Nitrobenzene 36 B2 265 185 -80 1.434
C6H5CHO benzaldehyde 25 A' 224 182 -42 1.232
C6H5CHO benzaldehyde 36 A" 111 90 -21 1.234
C6H4O2 parabenzoquinone 30 B3u 109 70 -38 1.546
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 83 -35 1.416
CH2CHCHCH2 1,3-Butadiene 13 Au 162 125 -37 1.292
CH2CHCHO Acrolein 18 A" 157 125 -32 1.259
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 87 -36 1.407
C3H6O 2-Propen-1-ol 22 A 377 298 -80 1.268
C3H6O 2-Propen-1-ol 24 A 188 74 -115 2.556
CH3OCHO methyl formate 17 A" 332 238 -94 1.395
C5H12 Pentane 23 A2 131 96 -35 1.368
C3H2N2 Malononitrile 6 A1 167 137 -30 1.218
C4H5N Pyrrole 16 B1 475 362 -113 1.312
C6H12 Cyclohexane 32 Eu 248 202 -46 1.230
C5H5N Pyridine 26 B2 1079 883 -196 1.222
C5H11N Piperidine 24 A' 404 336 -68 1.202
C5H11N Piperidine 45 A" 254 205 -49 1.238
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 128 -65 1.506
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 153 -43 1.282
C2F4 Tetrafluoroethylene 3 Ag 394 314 -80 1.254
C2F4 Tetrafluoroethylene 6 B1u 558 439 -119 1.272
C2F4 Tetrafluoroethylene 9 B2u 218 156 -62 1.402
CH3CH2CHO Propanal 15 A' 271 216 -55 1.256
CH3CH2CHO Propanal 24 A" 135 90 -45 1.502
C4H8O2 1,4-Dioxane 10 Ag 424 344 -80 1.232
C4H8O2 1,4-Dioxane 19 Au 288 192 -96 1.498
CO2 Carbon dioxide 3 Πu 667 462 -205 1.443
CH3NHCH3 Dimethylamine 24 A" 257 195 -62 1.316
C2Cl4 Tetrachloroethylene 3 Ag 237 195 -42 1.217
C2Cl4 Tetrachloroethylene 9 B2u 176 144 -32 1.226
C5H8 Cyclopentene 18 A' 254 41 -213 6.140
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 142 -31 1.220
CHClCHCl Ethene, 1,2-dichloro-, (E)- 12 Bu 250 203 -47 1.231
C4H8 cyclobutane 6 A1 199 49 -150 4.049
C3H4N2 1H-Pyrazole 21 A" 516 366 -150 1.409
C3H4N2 1H-Imidazole 21 A" 539 397 -142 1.359
C2H3N3 1H-1,2,4-Triazole 18 A" 640 398 -242 1.610
CH2N4 1H-Tetrazole 15 A" 578 422 -156 1.369
C2H4O3 trioxolane124 11 A 352 271 -81 1.300
C2H4O3 trioxolane124 21 B 193 109 -84 1.770
C4H4N2 Pyridazine 8 A1 964 794 -170 1.213
C4H4N2 1,3-Diazine 23 B2 1071 815 -256 1.313
C4H4N2 Pyrazine 18 B2u 1063 797 -266 1.333
C3H3N3 1,3,5-Triazine 5 A2' 1068 737 -331 1.450
C2H2N4 sym-tetrazine 13 B2u 883 497 -386 1.778
N2H4 Hydrazine 7 A 377 249 -128 1.515
CH2NN diazomethane 9 B2 420 288 -132 1.459
C2H5F fluoroethane 18 A" 243 182 -61 1.336
COFCl Carbonic chloride fluoride 5 A' 415 326 -89 1.274
COFCl Carbonic chloride fluoride 6 A" 667 522 -145 1.278
CF2O Carbonic difluoride 3 A1 584 436 -148 1.339
CF2O Carbonic difluoride 4 B1 774 576 -198 1.345
CF2O Carbonic difluoride 6 B2 626 493 -133 1.271
CF3CN Acetonitrile, trifluoro- 4 A1 522 418 -104 1.249
CF3CN Acetonitrile, trifluoro- 7 E 463 377 -86 1.227
NH2CN cyanamide 5 A' 408 692 284 0.589
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 478 -128 1.269
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 122 -103 1.849
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 429 -111 1.257
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 296 -69 1.234
C4H6O2 2,3-Butanedione 9 Ag 614 481 -133 1.277
C4H6O2 2,3-Butanedione 10 Ag 369 299 -70 1.233
C4H6O2 2,3-Butanedione 21 Bg 240 92 -148 2.607
C4H6O2 2,3-Butanedione 30 Bu 250 180 -70 1.393
C6H4 Benzyne 24 B2 472 389 -83 1.212
OCS Carbonyl sulfide 3 Π 520 413 -107 1.258
C3H6O Oxetane 12 A2 986 789 -197 1.250
C3O2 Carbon suboxide 7 Πu 61 123 62 0.496
HCNO fulminic acid 3 Σ 1254 841 -414 1.492
HCNO fulminic acid 5 Π 224 377 153 0.594
C6H4F2 1,4-difluorobenzene 19 B2u 1633 1358 -275 1.203
C6H4F2 1,4-difluorobenzene 20 B2u 1306 1044 -262 1.251
CH3COF Acetyl fluoride 10 A' 420 342 -78 1.227
CH3COF Acetyl fluoride 15 A" 123 92 -31 1.338
CBr4 Carbon tetrabromide 2 E 122 100 -22 1.214
CBr4 Carbon tetrabromide 4 T2 182 150 -32 1.210
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 203 -42 1.207
CH2CHCHClCH3 1-Butene, 3-chloro- 30 A 92 75 -17 1.220
C5H8 1,4-Pentadiene 15 A 421 338 -83 1.245
C5H8 1,4-Pentadiene 16 A 137 264 127 0.519
C5H8 1,4-Pentadiene 17 A 102 63 -39 1.607
C6H10 1,5-Hexadiene 14 Ag 351 241 -110 1.458
C6H10 1,5-Hexadiene 29 Bg 264 127 -137 2.086
COBr2 Carbonic dibromide 4 B1 757 455 -302 1.665
COBr2 Carbonic dibromide 6 B2 512 346 -166 1.479
CH3NO3 Methyl nitrate 10 A' 657 523 -134 1.257
CH3NO3 Methyl nitrate 11 A' 578 452 -126 1.280
CH3NO3 Methyl nitrate 16 A" 758 504 -254 1.503
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.631
C6H8 1,4-Cyclohexadiene 19 B1u 108 85 -23 1.275
CO+ carbon monoxide cation 1 Σ 2214 1407 -807 1.573
CO+ carbon monoxide cation 1 Σ 2214 1407 -807 1.573
CO+ carbon monoxide cation 1 Σ 2214 1407 -807 1.573
CO+ carbon monoxide cation 1 Σ 2214 1407 -807 1.573
CH2D2 methane-d2 6 B1 3013 2297 -716 1.312
CH2D2 methane-d2 8 B2 2234 3092 858 0.722
C6H8 1,3,5-Hexatriene, (E)- 19 Au 90 74 -16 1.209
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 159 -58 1.362
C6H8 1,3,5-Hexatriene, (E)- 35 Bu 590 487 -103 1.212
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 134 -36 1.268
C4N2 2-Butynedinitrile 3 Σg 692 532 -160 1.302
CaO Calcium monoxide 1 Σ 732 469 -263 1.562
MgO magnesium oxide 1 Σ 785 653 -132 1.202
GeO2 Germanium dioxide 2 Σu 1062 658 -403 1.613
GeO2 Germanium dioxide 3 Πu 196 14 -182 13.978
LiOH lithium hydroxide 3 Π 257 659 403 0.389
CuO Copper Monoxide 1 Σ 640 272 -369 2.357
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.339
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 93 -78 1.843
Si2H6 disilane 4 A1u 131 91 -40 1.434
C3H5 Allyl radical 11 B1 802 592 -210 1.354
C3H5 Allyl radical 11 B1 802 592 -210 1.355
C3H5 Allyl radical 11 B1 802 592 -210 1.354
C3H5 Allyl radical 11 B1 802 592 -210 1.355
CN Cyano radical 1 Σ 2069 1276 -793 1.621
CN+ Cyano cation 1 Σ 2033 1676 -357 1.213
C6H5O phenoxy radical 6 A1 1397 1127 -270 1.240
C6H5O phenoxy radical 15 B1 1016 816 -200 1.245
C6H5O phenoxy radical 16 B1 898 746 -152 1.204
C6H5O phenoxy radical 17 B1 784 622 -162 1.261
C6H5O phenoxy radical 19 B1 472 388 -84 1.216
C6H5O phenoxy radical 30 B2 446 352 -94 1.268
C2H Ethynyl radical 2 Σ 1841 1474 -366 1.248
C2H+ Ethynyl cation 2 Σ 1832 1367 -465 1.340
CH3OO methylperoxy radical 12 A" 170 142 -28 1.200
CF3 Trifluoromethyl radical 2 A1 701 524 -177 1.337
CF3 Trifluoromethyl radical 4 E 509 402 -107 1.266
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.031
C4H9N Cyclobutylamine 36 A" 240 200 -40 1.202
SF6 Sulfur Hexafluoride 1 A1g 774 612 -162 1.264
SF6 Sulfur Hexafluoride 4 T1u 616 395 -220 1.556
SF6 Sulfur Hexafluoride 5 T2g 525 328 -197 1.602
SF6 Sulfur Hexafluoride 6 T2u 347 229 -118 1.518
CH2OH Hydroxymethyl radical 8 A 482 718 236 0.671
CH2OH Hydroxymethyl radical 9 A 234 350 116 0.668
HCO Formyl radical 1 A' 2434 2867 432 0.849
HCO Formyl radical 2 A' 1868 1122 -746 1.665
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 823 -313 1.381
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 110 -154 2.406
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 71 -287 5.052
C2H3 vinyl 5 A' 1360 1123 -237 1.211
C2H3 vinyl 8 A" 895 741 -154 1.208
C2H3 vinyl 9 A" 857 673 -184 1.274
SO2F2 Sulfuryl fluoride 1 A1 1269 793 -476 1.599
SO2F2 Sulfuryl fluoride 2 A1 848 342 -506 2.483
SO2F2 Sulfuryl fluoride 3 A1 544 282 -262 1.932
SO2F2 Sulfuryl fluoride 4 A1 385 132 -253 2.915
SO2F2 Sulfuryl fluoride 5 A2 388 179 -209 2.163
SO2F2 Sulfuryl fluoride 7 B1 539 175 -364 3.073
SO2F2 Sulfuryl fluoride 8 B2 1502 395 -1107 3.805
SO2F2 Sulfuryl fluoride 9 B2 553 209 -344 2.652
C3H3 Propargyl radical 6 B1 687 456 -231 1.506
CH3CO Acetyl radical 3 A' 1875 1477 -398 1.270
OH- hydroxide anion 1 Σ 3738 2602 -1136 1.437
OH Hydroxyl radical 1 Σ 3738 3319 -419 1.126
CCl+ carbon monochloride cation 1 Σ 1175 932 -243 1.261
CHOCHCHCH3 2-Butenal 18 A' 230 185 -45 1.246
CHOCHCHCH3 2-Butenal 25 A" 295 242 -53 1.217
CHOCHCHCH3 2-Butenal 27 A" 122 102 -20 1.202
CH2CHO Vinyloxy radical 6 A' 1376 1083 -293 1.270
CH2CHO Vinyloxy radical 9 A' 500 414 -86 1.209
SeO2 Selenium dioxide 1 A1 922 724 -198 1.274
SeO2 Selenium dioxide 2 A1 373 290 -83 1.286
SeO2 Selenium dioxide 3 B2 966 658 -308 1.468
SO2 Sulfur dioxide 1 A1 1151 923 -228 1.247
SO2 Sulfur dioxide 2 A1 518 379 -139 1.367
SO2 Sulfur dioxide 3 B2 1362 937 -425 1.454
SO3 Sulfur trioxide 1 A1' 1065 659 -406 1.617
SO3 Sulfur trioxide 2 A2" 498 101 -397 4.916
SO3 Sulfur trioxide 3 E' 1391 655 -736 2.124
SO3 Sulfur trioxide 4 E' 530 164 -366 3.241
C2Cl2+ dichloroacetylene cation 5 Πu 233 162 -71 1.438
HClO4 perchloric acid 3 A' 1180 778 -402 1.516
HClO4 perchloric acid 4 A' 1038 176 -862 5.899
HClO4 perchloric acid 5 A' 711 129 -582 5.529
HClO4 perchloric acid 6 A' 569 80 -489 7.129
HClO4 perchloric acid 7 A' 548 53 -495 10.372
HClO4 perchloric acid 8 A' 405 27 -378 14.856
HClO4 perchloric acid 9 A" 1242 164 -1078 7.565
HClO4 perchloric acid 10 A" 576 112 -464 5.136
HClO4 perchloric acid 11 A" 408 15 -393 27.104
HClO4 perchloric acid 12 A" 191 -186 -377 -1.026
ClFO3 Perchloryl fluoride 1 A1 1061 827 -234 1.282
ClFO3 Perchloryl fluoride 2 A1 715 119 -596 5.995
ClFO3 Perchloryl fluoride 3 A1 549 47 -502 11.734
ClFO3 Perchloryl fluoride 4 E 1315 133 -1182 9.923
ClFO3 Perchloryl fluoride 5 E 589 67 -522 8.793
ClFO3 Perchloryl fluoride 6 E 405 19 -386 20.908
SiO2 silicon dioxide 2 Σu 1416 900 -516 1.573
SiO2 silicon dioxide 3 Πu 273 73 -199 3.720
BF3+ boron trifluoride cation 4 E' 411 321 -90 1.279
NaH sodium hydride 1 Σ 1172 1776 604 0.660
NaH sodium hydride 1 Σ 1172 1776 604 0.660
NaH sodium hydride 1 Σ 1172 1776 604 0.660
NaH sodium hydride 1 Σ 1172 1776 604 0.660
PF5 Phosphorus pentafluoride 1 A1' 816 636 -180 1.283
PF5 Phosphorus pentafluoride 4 A2" 575 407 -168 1.412
PF5 Phosphorus pentafluoride 6 E' 533 376 -157 1.419
PF5 Phosphorus pentafluoride 7 E' 174 115 -59 1.516
PF5 Phosphorus pentafluoride 8 E" 520 358 -162 1.452
HF Hydrogen fluoride 1 Σ 4138 3654 -485 1.133
NH3+ ammonia cation 2 A2" 903 636 -268 1.421
H2SO4 Sulfuric acid 3 A 1136 771 -365 1.473
H2SO4 Sulfuric acid 4 A 831 374 -457 2.220
H2SO4 Sulfuric acid 5 A 548 348 -200 1.577
H2SO4 Sulfuric acid 6 A 422 273 -149 1.546
H2SO4 Sulfuric acid 7 A 379 163 -215 2.320
H2SO4 Sulfuric acid 8 A 224 116 -108 1.939
H2SO4 Sulfuric acid 11 B 1157 797 -360 1.452
H2SO4 Sulfuric acid 12 B 882 421 -460 2.093
H2SO4 Sulfuric acid 13 B 558 344 -214 1.624
H2SO4 Sulfuric acid 14 B 506 197 -309 2.568
H2SO4 Sulfuric acid 15 B 288 163 -125 1.767
MgH2 magnesium dihydride 2 Σu 1572 2084 512 0.754
HNO3 Nitric acid 6 A' 647 482 -165 1.341
HNO3 Nitric acid 7 A' 579 411 -168 1.409
HNO3 Nitric acid 8 A" 762 502 -260 1.519
SOCl2 thionyl chloride 1 A' 1251 759 -492 1.647
SOCl2 thionyl chloride 3 A' 344 276 -68 1.245
SOCl2 thionyl chloride 4 A' 194 159 -35 1.220
SOCl2 thionyl chloride 6 A" 284 215 -69 1.320
H2O2 Hydrogen peroxide 4 A 371 151 -220 2.455
CuCl Copper monochloride 1 Σ 418 640 222 0.653
F2 Fluorine diatomic 1 Σg 917 1369 452 0.670
HNO2 Nitrous acid 6 A" 543 401 -142 1.355
HN3 hydrogen azide 4 A' 1151 856 -294 1.344
HN3 hydrogen azide 5 A' 534 354 -180 1.508
HN3 hydrogen azide 6 A" 607 409 -198 1.483
F2O Difluorine monoxide 3 B2 831 1290 459 0.644
F2SO Thionyl Fluoride 1 A' 1335 801 -534 1.667
F2SO Thionyl Fluoride 2 A' 808 505 -304 1.602
F2SO Thionyl Fluoride 3 A' 530 316 -214 1.676
F2SO Thionyl Fluoride 4 A' 378 262 -116 1.442
F2SO Thionyl Fluoride 6 A" 393 227 -166 1.729
FOOF Perfluoroperoxide 2 A 630 1113 483 0.566
FOOF Perfluoroperoxide 4 A 202 121 -81 1.664
FOOF Perfluoroperoxide 5 B 614 1255 641 0.489
GaF3 Gallium trifluoride 2 A2" 202 162 -40 1.247
GaF3 Gallium trifluoride 3 E' 745 434 -311 1.716
GaF3 Gallium trifluoride 4 E' 192 -150 -342 -1.279
NF3 Nitrogen trifluoride 2 A1 647 532 -115 1.217
PF3 Phosphorus trifluoride 2 A1 487 386 -101 1.261
SiF4 Silicon tetrafluoride 1 A1 800 622 -178 1.286
SiF4 Silicon tetrafluoride 2 E 268 215 -53 1.247
SiF4 Silicon tetrafluoride 4 T2 389 302 -87 1.287
AlF3 Aluminum trifluoride 2 A2" 297 240 -57 1.239
AlF3 Aluminum trifluoride 2 A2" 297 240 -57 1.239
AlF3 Aluminum trifluoride 4 E' 263 215 -48 1.222
AlF3 Aluminum trifluoride 4 E' 263 215 -48 1.222
AlF3 Aluminum trifluoride 2 A2" 297 240 -57 1.239
AlF3 Aluminum trifluoride 2 A2" 297 240 -57 1.239
AlF3 Aluminum trifluoride 4 E' 263 215 -48 1.222
AlF3 Aluminum trifluoride 4 E' 263 215 -48 1.222
AsF5 Arsenic pentafluoride 1 A1' 734 591 -143 1.242
AsF5 Arsenic pentafluoride 4 A2" 400 320 -80 1.251
AsF5 Arsenic pentafluoride 6 E' 372 289 -83 1.289
AsF5 Arsenic pentafluoride 7 E' 123 100 -23 1.228
AsF5 Arsenic pentafluoride 8 E" 386 306 -80 1.261
BeF2 Beryllium fluoride 3 Πu 343 249 -94 1.378
BrF3 Bromine trifluoride 4 B1 242 184 -58 1.314
HSO3F Fluorosulfonic acid 3 A 1243 805 -438 1.543
HSO3F Fluorosulfonic acid 4 A 1150 777 -373 1.479
HSO3F Fluorosulfonic acid 5 A 896 419 -477 2.136
HSO3F Fluorosulfonic acid 6 A 823 369 -454 2.228
HSO3F Fluorosulfonic acid 7 A 562 343 -219 1.641
HSO3F Fluorosulfonic acid 8 A 551 276 -275 1.993
HSO3F Fluorosulfonic acid 9 A 518 202 -316 2.562
HSO3F Fluorosulfonic acid 10 A 409 170 -239 2.403
HSO3F Fluorosulfonic acid 11 A 390 166 -224 2.353
HSO3F Fluorosulfonic acid 12 A 266 122 -144 2.187
FNO Nitrosyl fluoride 2 A' 766 1113 347 0.688
FNO3 Fluorine nitrate 1 A' 1759 1462 -297 1.203
FNO3 Fluorine nitrate 8 A" 709 483 -226 1.469
FNO3 Fluorine nitrate 9 A" 152 92 -60 1.650
ClF3 Chlorine trifluoride 1 A1 752 613 -139 1.227
ClF3 Chlorine trifluoride 4 B1 328 212 -116 1.545
ClF3 Chlorine trifluoride 6 B2 442 358 -84 1.233
SO2Cl2 Sulfuryl chloride 1 A1 1205 501 -704 2.405
SO2Cl2 Sulfuryl chloride 2 A1 577 446 -131 1.292
SO2Cl2 Sulfuryl chloride 3 A1 408 206 -202 1.977
SO2Cl2 Sulfuryl chloride 4 A1 218 146 -72 1.492
SO2Cl2 Sulfuryl chloride 5 A2 282 150 -132 1.877
SO2Cl2 Sulfuryl chloride 6 B1 586 471 -115 1.244
SO2Cl2 Sulfuryl chloride 7 B1 388 188 -200 2.061
SO2Cl2 Sulfuryl chloride 8 B2 1434 459 -975 3.127
SO2Cl2 Sulfuryl chloride 9 B2 362 190 -172 1.906
NH2OH hydroxylamine 9 A" 386 244 -142 1.581
H2CN H2CN 2 A1 1725 1371 -355 1.259
H2CN H2CN 3 A1 1337 1005 -332 1.330
H2CN H2CN 4 B1 954 636 -318 1.501
N2O Nitrous oxide 2 Σ 1285 898 -387 1.431
N2O Nitrous oxide 3 Π 589 383 -206 1.537
S2Cl2 Disulfur dichloride 4 A 95 64 -31 1.493
Cl3PO Phosphoryl chloride 1 A1 1322 878 -444 1.506
Cl3PO Phosphoryl chloride 3 A1 266 201 -65 1.322
Cl3PO Phosphoryl chloride 5 E 333 223 -110 1.491
Cl3PO Phosphoryl chloride 6 E 187 140 -47 1.332
SiCl4 Silane, tetrachloro- 2 E 150 124 -26 1.208
SiCl4 Silane, tetrachloro- 4 T2 221 182 -39 1.212
PCl5 Phosphorus pentachloride 4 A2" 299 242 -57 1.236
PCl5 Phosphorus pentachloride 6 E' 273 218 -55 1.253
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.573
PCl5 Phosphorus pentachloride 8 E" 261 207 -54 1.258
O3 Ozone 2 A1 705 558 -147 1.263
OClO Chlorine dioxide 1 A1 946 635 -311 1.490
OClO Chlorine dioxide 2 A1 448 190 -257 2.351
OClO Chlorine dioxide 3 B2 1110 782 -328 1.420
NO2 Nitrogen dioxide 2 A1 750 546 -204 1.373
NO2 Nitrogen dioxide 3 B2 1618 1346 -272 1.202
N2O4 Dinitrogen tetroxide 1 Ag 1383 1125 -258 1.229
N2O4 Dinitrogen tetroxide 4 Au 82 61 -21 1.342
N2O4 Dinitrogen tetroxide 6 B1u 755 558 -197 1.353
N2O4 Dinitrogen tetroxide 7 B2g 657 541 -116 1.215
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.450
N2O4 Dinitrogen tetroxide 12 B3u 425 341 -84 1.247
N2O3 Dinitrogen trioxide 6 A' 241 400 159 0.602
NS Mononitrogen monosulfide 1 Σ 1219 750 -469 1.625
NaK Sodium Potassium 1 Σ 124 232 107 0.536
Li2O dilithium oxide 3 Πu 112 198 87 0.563
FO Oxygen monofluoride 1 Σ 1053 111 -942 9.485
C3 carbon trimer 3 Πu 63 234 171 0.271
C3 carbon trimer 3 Πu 63 234 171 0.271
C3 carbon trimer 3 Πu 63 234 171 0.271
C3 carbon trimer 3 Πu 63 234 171 0.271
PO2 Phosphorus dioxide 1 A1 1076 883 -193 1.218
PO2 Phosphorus dioxide 3 B2 1328 753 -574 1.762
CaOH Calcium monohydroxide 2 Σ 353 579 226 0.609
CaOH Calcium monohydroxide 3 Π 609 101 -508 6.021
NCl nitrogen monochloride 1 Σ 828 591 -237 1.400
NaO sodium monoxide 1 Σ 492 705 212 0.699
S3- Sulfur trimer anion 3 B2 594 943 349 0.630
ClNO2 Nitryl chloride 4 B1 652 471 -181 1.384
ClNO2 Nitryl chloride 6 B2 408 331 -78 1.234
P2H4 H2PPH2 7 A 169 136 -33 1.242
GaCl3 Gallium trichloride 3 E' 464 331 -133 1.403
GaCl3 Gallium trichloride 4 E' 131 96 -35 1.367
H2S2 HSSH 4 A 417 280 -138 1.492
F3PO Phosphoryl fluoride 1 A1 1417 883 -534 1.604
F3PO Phosphoryl fluoride 2 A1 873 605 -268 1.443
F3PO Phosphoryl fluoride 3 A1 472 330 -142 1.432
F3PO Phosphoryl fluoride 5 E 482 285 -197 1.692
F3PO Phosphoryl fluoride 6 E 336 207 -129 1.627
CuH Copper monohydride 1 Σ 1941 1467 -474 1.323
CuH Copper monohydride 1 Σ 1941 1467 -474 1.323
CuH Copper monohydride 1 Σ 1941 1467 -474 1.323
CuH Copper monohydride 1 Σ 1941 1467 -474 1.323
GaH3 Gallium trihydride 3 E' 1933 1462 -472 1.323
GaH3 Gallium trihydride 4 E' 758 585 -173 1.295
NH2- amino anion 1 A1 3122 2666 -456 1.171
NH2- amino anion 3 B2 3190 2762 -429 1.155
KrF2 Krypton difluoride 3 Πu 235 191 -44 1.233
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 349 -74 1.213
SF5Cl sulfur chloropentafluoride 3 A1 602 431 -171 1.397
SF5Cl sulfur chloropentafluoride 4 A1 402 322 -80 1.249
SF5Cl sulfur chloropentafluoride 5 B1 625 320 -305 1.953
SF5Cl sulfur chloropentafluoride 7 B2 505 215 -290 2.351
SF5Cl sulfur chloropentafluoride 9 E 579 369 -210 1.569
SF5Cl sulfur chloropentafluoride 10 E 441 285 -156 1.545
SF5Cl sulfur chloropentafluoride 11 E 397 178 -219 2.227
AlF2Cl Aluminum chloride difluoride 3 A1 250 207 -43 1.210
CaF Calcuium monofluoride 1 Σ 581 13 -568 45.320
SO+ sulfur monoxide cation 1 Σ 1360 115 -1245 11.852
BrF+ bromine fluoride cation 1 Σ 750 202 -548 3.719
GaF Gallium monofluoride 1 Σ 622 930 308 0.669
NBr nitrogen monobromide 1 Σ 692 530 -162 1.305
H3O+ hydronium 2 A1 954 692 -263 1.380
HOF Hypofluorous acid 3 A' 886 1285 399 0.690
MgH+ magnesium monohydride cation 1 Σ 1699 2110 411 0.805
PO Phosphorus monoxide 1 Σ 1233 716 -517 1.722
PO Phosphorus monoxide 1 Σ 1233 716 -517 1.722
ClONO2 Chlorine nitrate 8 A" 711 483 -228 1.472
ClONO2 Chlorine nitrate 9 A" 124 68 -56 1.823
ClO Monochlorine monoxide 1 Σ 854 395 -459 2.161
ClO Monochlorine monoxide 1 Σ 854 395 -459 2.161
ClO Monochlorine monoxide 1 Σ 854 395 -459 2.161
ClO Monochlorine monoxide 1 Σ 854 395 -459 2.161
FO2 Dioxygen monofluoride 2 A' 579 1103 523 0.525
BrO Bromine monoxide 1 Σ 726 472 -254 1.539
SCN thiocyanato radical 1 Σ 1942 1412 -530 1.376
SCN thiocyanato radical 2 Σ 762 616 -146 1.237
SCN thiocyanato radical 3 Π 376 305 -71 1.235
ClOO chloroperoxy radical 1 A' 1443 1077 -366 1.340
ClOO chloroperoxy radical 2 A' 414 788 375 0.525
ClOO chloroperoxy radical 3 A' 201 383 182 0.526
AlH4- Aluminum tetrahydride anion 3 T2 1628 2031 403 0.802
SSO Disulfur monoxide 1 A' 1166 923 -243 1.263
SSO Disulfur monoxide 3 A' 380 295 -85 1.287
OBrO OBrO 1 A1 799 602 -198 1.329
OBrO OBrO 2 A1 312 185 -127 1.685
OBrO OBrO 3 B2 849 690 -159 1.231
NCO isocyanato radical 1 Σ 1921 1397 -524 1.375
NCO isocyanato radical 2 Σ 1267 823 -443 1.539
NCO isocyanato radical 3 Π 535 300 -236 1.787
GeH2 germylene 1 A1 1856 1099 -757 1.689
H2OH2O water dimer 7 A' 143 229 86 0.624
H2OH2O water dimer 8 A' 103 198 95 0.520
H2OH2O water dimer 11 A" 108 237 129 0.456
Na2 Sodium diatomic 1 Σg 159 436 277 0.365
F3- trifluoride anion 1 Σg 461 666 205 0.692
H2POH Phosphinous acid 9 A" 375 147 -229 2.561
H3+ hydrogen trimer cation 2 E' 2521 1754 -768 1.438
Mg2 Magnesium diatomic 1 Σg 51 76 25 0.672
Mg2 Magnesium diatomic 1 Σg 51 183 132 0.279
Mg2 Magnesium diatomic 1 Σg 51 76 25 0.672
Mg2 Magnesium diatomic 1 Σg 51 183 132 0.279
Al2 Aluminum diatomic 1 Σg 286 465 179 0.615
ClS2 Sulfur chloride 1 A' 662 546 -116 1.212
NNS Nitrogen sulfide 2 Σ 752 615 -137 1.222
BrONO Bromine nitrite 6 A" 150 110 -40 1.360
ZnCH2 Zinc methylene 4 B1 525 413 -112 1.272
ZnCH2 Zinc methylene 6 B2 544 417 -127 1.304
ONONO Nitrosyl nitrite 5 A2 210 154 -56 1.359
ONONO Nitrosyl nitrite 6 B1 140 108 -32 1.300
ONONO Nitrosyl nitrite 8 B2 705 1020 316 0.691
ONONO Nitrosyl nitrite 9 B2 380 610 230 0.623