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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 BLYP/STO-3G
Calculated values were scaled by 0.9252.

Species Name mode Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 2 E 217 174 -43 1.248
CCl4 Carbon tetrachloride 4 T2 314 260 -54 1.209
C3H4O2 β–Propiolactone 21 A" 113 170 57 0.664
C3H4O2 β–Propiolactone 13 A' 513 403 -110 1.274
HCOOH Formic acid 8 A" 1033 857 -176 1.205
HCOOH Formic acid 7 A' 625 481 -144 1.298
CH3COOH Acetic acid 11 A' 657 447 -210 1.470
CHCl3 Chloroform 6 E 260 215 -45 1.210
CH3OH Methyl alcohol 12 A" 200 374 174 0.534
CH3OH Methyl alcohol 12 A" 200 373 173 0.536
CH3OH Methyl alcohol 12 A" 200 374 174 0.534
CH3OH Methyl alcohol 12 A" 200 373 173 0.536
CH3CH2OH Ethanol 1 A' 3653 3219 -434 1.135
C2H6O2S Dimethyl sulfone 5 A1 1121 839 -282 1.336
C2H6O2S Dimethyl sulfone 6 A1 1013 757 -256 1.337
C2H6O2S Dimethyl sulfone 7 A1 703 469 -234 1.498
C2H6O2S Dimethyl sulfone 8 A1 496 253 -243 1.960
C2H6O2S Dimethyl sulfone 9 A1 294 180 -114 1.638
C2H6O2S Dimethyl sulfone 12 A2 937 734 -203 1.276
C2H6O2S Dimethyl sulfone 13 A2 326 174 -152 1.870
C2H6O2S Dimethyl sulfone 17 B1 1269 946 -323 1.341
C2H6O2S Dimethyl sulfone 18 B1 986 747 -239 1.320
C2H6O2S Dimethyl sulfone 19 B1 396 237 -159 1.674
C2H6O2S Dimethyl sulfone 20 B1 262 71 -191 3.709
C2H6O2S Dimethyl sulfone 25 B2 958 734 -224 1.305
C2H6O2S Dimethyl sulfone 26 B2 771 451 -320 1.708
C2H6O2S Dimethyl sulfone 27 B2 465 233 -232 1.994
CH3COOH Acetic acid 18 A" 93 33 -60 2.830
CH3OH Methyl alcohol 1 A' 3681 3223 -458 1.142
CH3OH Methyl alcohol 1 A' 3681 3224 -457 1.142
CH3OH Methyl alcohol 1 A' 3681 3223 -458 1.142
CH3OH Methyl alcohol 1 A' 3681 3224 -457 1.142
H2CO+ formaldehyde cation 2 A1 1675 1334 -341 1.255
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 804 -202 1.252
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 533 -139 1.261
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 297 -85 1.287
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 225 -83 1.368
CH3SOCH3 Dimethyl sulfoxide 21 A" 933 775 -158 1.203
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 477 -218 1.457
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 242 -91 1.374
CH3CCl3 Ethane, 1,1,1-trichloro- 11 E 351 289 -62 1.214
CH3CCl3 Ethane, 1,1,1-trichloro- 12 E 239 196 -43 1.219
CH3CH2Cl Ethyl chloride 18 A" 251 205 -46 1.227
CH2F2 Methane, difluoro- 4 A1 529 434 -95 1.218
HNCO Isocyanic acid 3 A' 1327 1094 -233 1.213
HNCO Isocyanic acid 5 A' 577 433 -145 1.334
HNCO Isocyanic acid 6 A" 656 458 -198 1.433
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 210 -43 1.203
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 210 -43 1.206
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 210 -43 1.203
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 210 -43 1.206
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 192 -84 1.437
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.441
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 192 -84 1.437
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.441
CH2CCl2 Ethene, 1,1-dichloro- 5 A1 299 248 -51 1.206
CH3COCl Acetyl Chloride 10 A' 348 281 -67 1.237
CH3COCl Acetyl Chloride 14 A" 518 425 -93 1.218
CH3COCl Acetyl Chloride 15 A" 166 104 -62 1.592
CCl2O Phosgene 4 B1 580 446 -134 1.301
CCl2O Phosgene 6 B2 440 360 -80 1.222
CBr2F2 Methane, dibromodifluoro- 3 A1 140 290 150 0.482
CBr2F2 Methane, dibromodifluoro- 4 A1 168 136 -32 1.237
CBr2F2 Methane, dibromodifluoro- 5 A2 281 231 -50 1.217
CBr2F2 Methane, dibromodifluoro- 8 B2 831 681 -150 1.221
CF3Cl Methane, chlorotrifluoro- 2 A1 781 624 -157 1.251
CF3Cl Methane, chlorotrifluoro- 3 A1 476 350 -126 1.358
CF3Cl Methane, chlorotrifluoro- 5 E 563 429 -134 1.313
CF3Cl Methane, chlorotrifluoro- 6 E 350 248 -102 1.411
CHF3 Methane, trifluoro- 6 E 507 383 -124 1.323
CHF3 Methane, trifluoro- 3 A1 700 553 -147 1.266
CHF2Cl difluorochloromethane 9 A" 366 276 -90 1.326
CHF2Cl difluorochloromethane 6 A' 413 324 -88 1.273
CHF2Cl difluorochloromethane 5 A' 596 492 -104 1.211
CHF2Cl difluorochloromethane 4 A' 812 636 -176 1.277
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 439 -111 1.252
CH3CHF2 Ethane, 1,1-difluoro- 11 A' 468 383 -85 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 31 A" 351 287 -64 1.225
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 184 -43 1.231
CF3Br Bromotrifluoromethane 6 E 306 239 -67 1.281
CF3Br Bromotrifluoromethane 5 E 547 424 -123 1.291
CF3Br Bromotrifluoromethane 3 A1 349 289 -60 1.208
CF3Br Bromotrifluoromethane 2 A1 760 611 -149 1.243
CBrCl3 Methane, bromotrichloro- 6 E 193 159 -34 1.211
CFCl3 Trichloromonofluoromethane 3 A1 350 272 -78 1.289
CFCl3 Trichloromonofluoromethane 5 E 394 328 -66 1.203
CFCl3 Trichloromonofluoromethane 6 E 241 186 -55 1.293
CF2Cl2 difluorodichloromethane 3 A1 458 360 -98 1.273
CF2Cl2 difluorodichloromethane 4 A1 262 189 -73 1.386
CF2Cl2 difluorodichloromethane 5 A2 322 242 -80 1.332
CF2Cl2 difluorodichloromethane 6 B1 902 717 -185 1.257
CF2Cl2 difluorodichloromethane 7 B1 437 343 -94 1.274
CF2Cl2 difluorodichloromethane 9 B2 446 338 -108 1.321
CF4 Carbon tetrafluoride 2 E 435 309 -126 1.409
CF4 Carbon tetrafluoride 4 T2 631 464 -167 1.359
C3F8 perfluoropropane 4 A1 781 629 -152 1.241
C3F8 perfluoropropane 5 A1 665 523 -142 1.270
C3F8 perfluoropropane 6 A1 547 418 -129 1.308
C3F8 perfluoropropane 7 A1 383 275 -108 1.391
C3F8 perfluoropropane 8 A1 318 211 -107 1.509
C3F8 perfluoropropane 9 A1 151 83 -68 1.811
C3F8 perfluoropropane 11 A2 537 430 -107 1.249
C3F8 perfluoropropane 12 A2 347 252 -95 1.377
C3F8 perfluoropropane 13 A2 276 141 -135 1.963
C3F8 perfluoropropane 17 B1 618 474 -144 1.303
C3F8 perfluoropropane 18 B1 461 339 -122 1.358
C3F8 perfluoropropane 19 B1 219 126 -93 1.744
C3F8 perfluoropropane 21 B2 1350 1121 -229 1.204
C3F8 perfluoropropane 22 B2 1210 947 -263 1.278
C3F8 perfluoropropane 23 B2 1008 776 -232 1.299
C3F8 perfluoropropane 24 B2 731 568 -163 1.286
C3F8 perfluoropropane 25 B2 537 403 -134 1.334
C3F8 perfluoropropane 26 B2 337 227 -110 1.481
C3F8 perfluoropropane 27 B2 276 173 -103 1.592
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 202 -48 1.239
CH2ClCHClCH3 Propane, 1,2-dichloro- 26 A 203 168 -35 1.209
CH2ClCHClCH3 Propane, 1,2-dichloro- 27 A 108 89 -19 1.210
CHClCCl2 Trichloroethylene 8 A' 277 228 -49 1.215
CHClCCl2 Trichloroethylene 9 A' 178 138 -40 1.290
CHClCCl2 Trichloroethylene 12 A" 215 175 -40 1.226
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 476 -156 1.329
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 313 -82 1.263
C6H5NO2 Nitrobenzene 6 A1 1348 1100 -248 1.225
C6H5NO2 Nitrobenzene 11 A1 851 684 -167 1.243
C6H5NO2 Nitrobenzene 12 A1 680 566 -114 1.202
C6H5NO2 Nitrobenzene 13 A1 399 295 -104 1.353
C6H5NO2 Nitrobenzene 22 B1 675 519 -156 1.300
C6H5NO2 Nitrobenzene 24 B1 180 139 -41 1.293
C6H5NO2 Nitrobenzene 35 B2 531 418 -113 1.271
C6H5NO2 Nitrobenzene 36 B2 265 147 -118 1.801
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 86 -32 1.377
C6H4O2 parabenzoquinone 30 B3u 109 79 -29 1.370
C6H4O2 parabenzoquinone 22 B2u 408 338 -70 1.206
C6H5CHO benzaldehyde 25 A' 224 169 -55 1.323
C3H6O 2-Propen-1-ol 22 A 377 291 -87 1.297
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.401
C3H3N acrylonitrile 15 A" 362 291 -71 1.242
C3H6O 2-Propen-1-ol 1 A 3675 3215 -460 1.143
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 91 -32 1.354
CH2ClCH2Cl Ethane, 1,2-dichloro- 18 Bu 222 182 -40 1.220
C2H2O2 Ethanedial 4 Ag 1065 876 -189 1.216
C2H2O2 Ethanedial 6 Au 801 661 -140 1.212
C2H2O2 Ethanedial 8 Bg 1048 864 -184 1.213
C2H2O2 Ethanedial 12 Bu 339 278 -61 1.221
CH3OCHO methyl formate 12 A' 318 257 -61 1.239
CH3OCHO methyl formate 16 A" 1032 812 -220 1.272
CH3OCHO methyl formate 18 A" 130 64 -66 2.024
C4H5N Pyrrole 16 B1 475 345 -130 1.377
C5H12 Pentane 23 A2 131 100 -31 1.316
C3H2N2 Malononitrile 6 A1 167 125 -42 1.333
C4H4N2 Succinonitrile 17 Bg 387 310 -77 1.247
C6H12 Cyclohexane 32 Eu 248 202 -46 1.231
C5H11N Piperidine 45 A" 254 208 -46 1.220
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 130 -63 1.480
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 153 -43 1.279
C2F4 Tetrafluoroethylene 3 Ag 394 314 -80 1.254
C2F4 Tetrafluoroethylene 4 Au 190 148 -42 1.282
C2F4 Tetrafluoroethylene 6 B1u 558 442 -116 1.261
C2F4 Tetrafluoroethylene 7 B2g 508 259 -249 1.961
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.408
C2F4 Tetrafluoroethylene 11 B3g 551 458 -93 1.203
C2F4 Tetrafluoroethylene 12 B3u 406 338 -68 1.203
CH3CH2CHO Propanal 15 A' 271 208 -63 1.301
CH3CH2CHO Propanal 23 A" 220 181 -39 1.216
CH3CH2CHO Propanal 24 A" 135 78 -57 1.730
C4H8O2 1,4-Dioxane 10 Ag 424 347 -77 1.220
C4H8O2 1,4-Dioxane 19 Au 288 199 -89 1.448
CO2 Carbon dioxide 3 Πu 667 426 -241 1.564
C2Cl4 Tetrachloroethylene 3 Ag 237 192 -45 1.237
C2Cl4 Tetrachloroethylene 4 Au 110 84 -26 1.308
C2Cl4 Tetrachloroethylene 6 B1u 310 258 -52 1.203
C2Cl4 Tetrachloroethylene 7 B2g 512 398 -114 1.286
C2Cl4 Tetrachloroethylene 9 B2u 176 139 -37 1.269
C5H8 Cyclopentene 15 A' 904 750 -154 1.206
C5H8 Cyclopentene 18 A' 254 32 -222 7.822
CHClCHCl Ethene, 1,2-dichloro-, (E)- 12 Bu 250 197 -53 1.266
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7 Au 227 186 -41 1.218
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 138 -35 1.253
C3H4N2 1H-Pyrazole 21 A" 516 324 -192 1.593
C3H3NO Isoxazole 7 A' 1373 1100 -273 1.248
C4H8 cyclobutane 6 A1 199 65 -134 3.058
C4H4N2 Pyridazine 8 A1 964 802 -162 1.202
C4H4N2 Pyridazine 13 A2 421 305 -116 1.381
C4H4N2 Pyridazine 16 B1 370 296 -74 1.250
C2H3N3 1H-1,2,4-Triazole 14 A" 990 760 -230 1.302
C2H3N3 1H-1,2,4-Triazole 15 A" 885 704 -181 1.256
C2H3N3 1H-1,2,4-Triazole 18 A" 640 361 -279 1.774
CH2N4 1H-Tetrazole 11 A' 925 751 -174 1.232
CH2N4 1H-Tetrazole 12 A" 906 716 -190 1.266
CH2N4 1H-Tetrazole 15 A" 578 366 -212 1.581
C3H4N2 1H-Imidazole 21 A" 539 386 -153 1.398
C2H2N4 sym-tetrazine 5 Au 335 184 -151 1.818
C2H2N4 sym-tetrazine 7 B1u 1204 989 -215 1.217
C2H2N4 sym-tetrazine 13 B2u 883 604 -279 1.461
C2H2N4 sym-tetrazine 18 B3u 254 76 -178 3.345
C2H4O3 trioxolane124 21 B 193 63 -130 3.050
C3H3N3 1,3,5-Triazine 14 E" 340 275 -65 1.235
C2H2N4 sym-tetrazine 2 Ag 1415 1137 -278 1.245
C2H2N4 sym-tetrazine 3 Ag 1009 825 -184 1.223
C4H4N2 Pyrazine 7 Au 350 283 -67 1.239
C4H4N2 Pyrazine 24 B3u 418 342 -76 1.222
C3H3N3 1,3,5-Triazine 3 A1' 992 823 -169 1.205
C3H3N3 1,3,5-Triazine 5 A2' 1068 883 -185 1.209
C3H3N3 1,3,5-Triazine 6 A2" 925 757 -168 1.223
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 420 -120 1.285
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 281 -84 1.301
C2H5F fluoroethane 18 A" 243 188 -55 1.295
C4H6O2 2,3-Butanedione 21 Bg 240 30 -210 8.066
C4H6O2 2,3-Butanedione 30 Bu 250 170 -80 1.470
CH2NN diazomethane 5 B1 565 457 -108 1.237
CH2NN diazomethane 6 B1 406 283 -123 1.434
CH2NN diazomethane 9 B2 420 308 -112 1.362
CF3CN Acetonitrile, trifluoro- 7 E 463 350 -113 1.324
CF3CN Acetonitrile, trifluoro- 8 E 196 127 -69 1.547
CH2CO Ketene 6 B1 528 382 -146 1.382
CH2CO Ketene 9 B2 433 357 -76 1.214
NH2CN cyanamide 5 A' 408 611 203 0.668
NH2CN cyanamide 6 A' 487 382 -105 1.275
NH2CN cyanamide 9 A" 435 333 -102 1.305
HOCN cyanic acid 4 A' 1082 893 -189 1.212
HOCN cyanic acid 5 A' 460 346 -114 1.330
CH3CF3 Ethane, 1,1,1-trifluoro- 3 A1 1278 1048 -230 1.220
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 463 -143 1.308
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 111 -114 2.018
C4H6O2 2,3-Butanedione 9 Ag 614 444 -170 1.384
C4H6O2 2,3-Butanedione 10 Ag 369 287 -82 1.284
C4H6O2 2,3-Butanedione 14 Au 339 282 -57 1.203
C4H6O2 2,3-Butanedione 16 Au 48 -24 -72 -2.007
COFCl Carbonic chloride fluoride 3 A' 776 626 -150 1.241
COFCl Carbonic chloride fluoride 4 A' 501 387 -114 1.293
COFCl Carbonic chloride fluoride 5 A' 415 317 -98 1.307
COFCl Carbonic chloride fluoride 6 A" 667 491 -176 1.357
CF2O Carbonic difluoride 3 A1 584 436 -148 1.338
CF2O Carbonic difluoride 4 B1 774 543 -231 1.425
CF2O Carbonic difluoride 6 B2 626 467 -159 1.340
CF3CN Acetonitrile, trifluoro- 2 A1 1227 935 -292 1.313
CF3CN Acetonitrile, trifluoro- 3 A1 802 650 -152 1.234
CF3CN Acetonitrile, trifluoro- 4 A1 522 382 -140 1.368
CF3CN Acetonitrile, trifluoro- 6 E 618 503 -115 1.229
OCS Carbonyl sulfide 3 Π 520 392 -128 1.326
Cl2CS Thiophosgene 4 B1 473 390 -83 1.211
C3H6O Oxetane 8 A1 908 748 -160 1.214
C3H6O Oxetane 12 A2 986 799 -187 1.234
C3H6O Oxetane 23 B2 1228 993 -235 1.237
C3O2 Carbon suboxide 5 Πg 573 438 -135 1.308
C3O2 Carbon suboxide 6 Πu 550 406 -144 1.355
C3O2 Carbon suboxide 7 Πu 61 111 50 0.550
ClCN chlorocyanogen 2 Σ 744 617 -127 1.207
C6H4F2 1,4-difluorobenzene 19 B2u 1633 1358 -275 1.202
CH3COF Acetyl fluoride 9 A' 598 483 -115 1.237
CH3COF Acetyl fluoride 10 A' 420 342 -78 1.228
CH3COF Acetyl fluoride 14 A" 567 466 -101 1.217
CH3COF Acetyl fluoride 15 A" 123 64 -59 1.915
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 202 -43 1.211
C5H8 1,4-Pentadiene 15 A 421 339 -82 1.241
C5H8 1,4-Pentadiene 16 A 137 268 131 0.511
C5H8 1,4-Pentadiene 17 A 102 68 -34 1.507
C6H10 1,5-Hexadiene 14 Ag 351 237 -114 1.479
C6H10 1,5-Hexadiene 20 Au 649 526 -123 1.234
C6H10 1,5-Hexadiene 29 Bg 264 124 -140 2.137
COBr2 Carbonic dibromide 4 B1 757 439 -318 1.724
COBr2 Carbonic dibromide 6 B2 512 321 -191 1.593
CH3NO3 Methyl nitrate 10 A' 657 492 -165 1.334
CH3NO3 Methyl nitrate 11 A' 578 404 -174 1.429
CH3NO3 Methyl nitrate 12 A' 340 253 -87 1.344
CH3NO3 Methyl nitrate 16 A" 758 463 -295 1.636
CH3ONO Methyl nitrite 10 A' 346 287 -59 1.207
CH3ONO Methyl nitrite 15 A" 186 83 -103 2.253
CH3SSCH3 Disulfide, dimethyl 12 A 134 111 -23 1.205
CH3SSCH3 Disulfide, dimethyl 13 A 117 78 -39 1.504
C6H8 1,4-Cyclohexadiene 19 B1u 108 84 -24 1.279
CO+ carbon monoxide cation 1 Σ 2214 1745 -470 1.269
CO+ carbon monoxide cation 1 Σ 2214 1745 -470 1.269
CO+ carbon monoxide cation 1 Σ 2214 1745 -470 1.269
CO+ carbon monoxide cation 1 Σ 2214 1745 -470 1.269
CH2D2 methane-d2 6 B1 3013 2347 -666 1.284
CH2D2 methane-d2 8 B2 2234 3164 930 0.706
C4H2N2 Fumaronitrile 18 Bu 148 119 -29 1.242
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 136 -34 1.252
CDCl3 trichloromethane-d 6 E 262 214 -48 1.225
C4N2 2-Butynedinitrile 3 Σg 692 550 -142 1.259
CaO Calcium monoxide 1 Σ 732 539 -193 1.357
GeO2 Germanium dioxide 2 Σu 1062 771 -291 1.377
GeO2 Germanium dioxide 3 Πu 196 126 -70 1.557
FCN Cyanogen fluoride 3 Π 451 355 -96 1.270
GeH3CH3 methyl germane 6 A2 157 117 -40 1.341
GeH3CH3 methyl germane 5 A1 602 498 -104 1.209
SiF2 Silicon difluoride 2 A1 278 227 -51 1.225
LiOH lithium hydroxide 3 Π 257 663 407 0.387
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.406
Si2H6 disilane 4 A1u 131 78 -53 1.674
CCl2 dichloromethylene 2 A1 335 259 -76 1.295
CH3OCH2CN Methoxyacetonitrile 13 A' 586 471 -115 1.243
CH3OCH2CN Methoxyacetonitrile 15 A' 243 151 -92 1.614
CH3OCH2CN Methoxyacetonitrile 24 A" 113 79 -34 1.431
C2H5 Ethyl radical 9 A' 528 373 -155 1.415
CN+ Cyano cation 1 Σ 2033 1680 -353 1.210
C2H Ethynyl radical 3 Π 372 136 -236 2.735
CF2 Difluoromethylene 2 A1 667 537 -130 1.241
CF3 Trifluoromethyl radical 2 A1 701 539 -162 1.301
CF3 Trifluoromethyl radical 4 E 509 390 -119 1.304
C6H5O phenoxy radical 30 B2 446 368 -78 1.212
C6H5O phenoxy radical 6 A1 1397 1160 -237 1.204
CH2OH Hydroxymethyl radical 8 A 482 699 217 0.690
CH2OH Hydroxymethyl radical 9 A 234 514 280 0.455
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 839 -297 1.354
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 150 -114 1.764
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 93 -265 3.860
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.034
C4H9N Cyclobutylamine 20 A' 448 371 -77 1.207
CH3OO methylperoxy radical 12 A" 170 96 -74 1.768
CH3OO methylperoxy radical 8 A' 482 392 -90 1.230
SF6 Sulfur Hexafluoride 1 A1g 774 537 -237 1.441
SF6 Sulfur Hexafluoride 2 Eg 642 505 -137 1.272
SF6 Sulfur Hexafluoride 4 T1u 616 324 -292 1.900
SF6 Sulfur Hexafluoride 5 T2g 525 271 -254 1.934
SF6 Sulfur Hexafluoride 6 T2u 347 190 -157 1.824
COHCl Formyl chloride 6 A" 932 761 -171 1.224
SO2F2 Sulfuryl fluoride 1 A1 1269 827 -442 1.534
SO2F2 Sulfuryl fluoride 2 A1 848 569 -279 1.491
SO2F2 Sulfuryl fluoride 3 A1 544 234 -310 2.327
SO2F2 Sulfuryl fluoride 4 A1 385 165 -220 2.335
SO2F2 Sulfuryl fluoride 5 A2 388 173 -215 2.243
SO2F2 Sulfuryl fluoride 6 B1 885 608 -277 1.455
SO2F2 Sulfuryl fluoride 7 B1 539 228 -311 2.366
SO2F2 Sulfuryl fluoride 8 B2 1502 943 -559 1.594
SO2F2 Sulfuryl fluoride 9 B2 553 255 -298 2.169
HCCF Fluoroacetylene 5 Π 367 274 -93 1.337
OH- hydroxide anion 1 Σ 3738 2324 -1414 1.608
OH Hydroxyl radical 1 Σ 3738 3128 -609 1.195
OH+ hydoxyl cation 1 Σ 3113 2689 -424 1.158
NF2 Difluoroamino radical 2 A1 573 457 -116 1.254
CCl+ carbon monochloride cation 1 Σ 1175 899 -276 1.308
CH2CHO Vinyloxy radical 12 A" 404 -383 -787 -1.055
HO2 Hydroperoxy radical 1 A' 3436 2850 -587 1.206
CH2CH2OH 2-hydroxy ethyl radical 1 A' 3626 3199 -427 1.133
C3H3 Propargyl radical 6 B1 687 551 -136 1.246
SeO2 Selenium dioxide 1 A1 922 709 -213 1.301
SeO2 Selenium dioxide 2 A1 373 276 -97 1.351
SeO2 Selenium dioxide 3 B2 966 704 -261 1.371
C4H6 Methylenecyclopropane 17 B1 360 273 -87 1.318
C2Cl2 dichloroacetylene 4 Πg 333 230 -103 1.445
CHOCHCHCH3 2-Butenal 18 A' 230 179 -51 1.282
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
HCl+ hydrogen chloride cation 1 Σ 2674 2257 -416 1.184
HF Hydrogen fluoride 1 Σ 4138 3390 -749 1.221
NaF sodium fluoride 1 Σ 536 776 240 0.690
MgH2 magnesium dihydride 2 Σu 1572 2106 534 0.746
C2Cl2+ dichloroacetylene cation 5 Πu 233 147 -86 1.581
H2O2 Hydrogen peroxide 5 B 3608 3117 -491 1.157
SiO2 silicon dioxide 3 Πu 273 108 -165 2.527
BF3 Borane, trifluoro- 2 A2" 691 552 -139 1.251
N2 Nitrogen diatomic 1 Σg 2359 1926 -433 1.225
N2 Nitrogen diatomic 1 Σg 2359 1926 -433 1.225
N2 Nitrogen diatomic 1 Σg 2359 1926 -433 1.225
N2 Nitrogen diatomic 1 Σg 2359 1926 -433 1.225
H2O Water 1 A1 3657 3159 -498 1.158
H2O Water 3 B2 3756 3354 -402 1.120
BF3+ boron trifluoride cation 3 E' 1662 939 -723 1.770
BF3+ boron trifluoride cation 4 E' 411 249 -162 1.653
PF5 Phosphorus pentafluoride 1 A1' 816 590 -226 1.382
O2+ diatomic oxygen cation 1 Σg 1906 1484 -422 1.284
O2+ diatomic oxygen cation 1 Σg 1906 1484 -422 1.284
O2+ diatomic oxygen cation 1 Σg 1906 1484 -422 1.284
O2+ diatomic oxygen cation 1 Σg 1906 1484 -422 1.284
PF5 Phosphorus pentafluoride 4 A2" 575 362 -213 1.590
PF5 Phosphorus pentafluoride 5 E' 1024 785 -239 1.304
PF5 Phosphorus pentafluoride 6 E' 533 325 -208 1.642
PF5 Phosphorus pentafluoride 7 E' 174 56 -118 3.128
PF5 Phosphorus pentafluoride 8 E" 520 318 -202 1.636
SO2 Sulfur dioxide 1 A1 1151 860 -291 1.339
SO2 Sulfur dioxide 2 A1 518 352 -166 1.472
SO2 Sulfur dioxide 3 B2 1362 885 -477 1.539
SO3 Sulfur trioxide 1 A1' 1065 690 -375 1.543
SO3 Sulfur trioxide 2 A2" 498 144 -354 3.462
SO3 Sulfur trioxide 3 E' 1391 865 -526 1.608
SO3 Sulfur trioxide 4 E' 530 243 -287 2.182
F2SO Thionyl Fluoride 1 A' 1335 954 -381 1.400
F2SO Thionyl Fluoride 2 A' 808 656 -152 1.232
F2SO Thionyl Fluoride 3 A' 530 328 -203 1.618
F2SO Thionyl Fluoride 4 A' 378 213 -165 1.773
F2SO Thionyl Fluoride 5 A" 747 607 -140 1.231
F2SO Thionyl Fluoride 6 A" 393 254 -139 1.548
FOOF Perfluoroperoxide 4 A 202 158 -44 1.275
FOOF Perfluoroperoxide 5 B 614 1037 423 0.592
PF3 Phosphorus trifluoride 2 A1 487 360 -127 1.354
PF3 Phosphorus trifluoride 4 E 344 267 -77 1.288
PCl3 Phosphorus trichloride 4 E 198 151 -47 1.312
H2O2 Hydrogen peroxide 1 A 3599 3108 -491 1.158
H2O2 Hydrogen peroxide 4 A 371 163 -208 2.272
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.558
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.558
AlF3 Aluminum trifluoride 4 E' 263 197 -66 1.333
AlF3 Aluminum trifluoride 4 E' 263 197 -66 1.333
AlF3 Aluminum trifluoride 4 E' 263 197 -66 1.333
AlF3 Aluminum trifluoride 4 E' 263 197 -66 1.333
HClO4 perchloric acid 1 A' 3557 3146 -411 1.131
HClO4 perchloric acid 2 A' 1307 751 -556 1.741
HClO4 perchloric acid 3 A' 1180 598 -582 1.972
HClO4 perchloric acid 4 A' 1038 543 -495 1.913
HClO4 perchloric acid 5 A' 711 341 -370 2.083
HClO4 perchloric acid 6 A' 569 171 -398 3.326
HClO4 perchloric acid 7 A' 548 152 -396 3.598
HClO4 perchloric acid 8 A' 405 115 -290 3.516
HClO4 perchloric acid 9 A" 1242 593 -649 2.093
HClO4 perchloric acid 10 A" 576 161 -415 3.567
HClO4 perchloric acid 11 A" 408 118 -290 3.452
HClO4 perchloric acid 12 A" 191 19 -172 10.213
NH3+ ammonia cation 2 A2" 903 655 -248 1.379
H2SO4 Sulfuric acid 1 A 3563 3160 -403 1.128
H2SO4 Sulfuric acid 3 A 1136 817 -319 1.390
HNO2 Nitrous acid 5 A' 596 496 -99 1.200
FNO3 Fluorine nitrate 5 A' 633 505 -128 1.253
FNO3 Fluorine nitrate 6 A' 455 346 -109 1.314
FNO3 Fluorine nitrate 7 A' 303 184 -119 1.647
FNO3 Fluorine nitrate 8 A" 709 413 -296 1.715
H2SO4 Sulfuric acid 4 A 831 524 -307 1.586
H2SO4 Sulfuric acid 5 A 548 251 -298 2.188
H2SO4 Sulfuric acid 6 A 422 219 -202 1.924
H2SO4 Sulfuric acid 7 A 379 150 -229 2.529
H2SO4 Sulfuric acid 8 A 224 122 -102 1.831
H2SO4 Sulfuric acid 9 B 3567 3162 -405 1.128
H2SO4 Sulfuric acid 10 B 1452 1106 -346 1.313
Cl2O Dichlorine monoxide 2 A1 296 242 -54 1.225
H2SO4 Sulfuric acid 11 B 1157 908 -249 1.274
H2SO4 Sulfuric acid 12 B 882 562 -320 1.570
H2SO4 Sulfuric acid 13 B 558 241 -317 2.313
H2SO4 Sulfuric acid 14 B 506 235 -271 2.151
H2SO4 Sulfuric acid 15 B 288 197 -91 1.464
HN3 hydrogen azide 4 A' 1151 949 -202 1.213
HNO3 Nitric acid 6 A' 647 445 -202 1.452
HNO3 Nitric acid 7 A' 579 357 -222 1.620
HNO3 Nitric acid 8 A" 762 471 -291 1.617
SOCl2 thionyl chloride 1 A' 1251 1006 -245 1.244
SOCl2 thionyl chloride 2 A' 492 395 -97 1.245
SOCl2 thionyl chloride 3 A' 344 253 -91 1.362
SOCl2 thionyl chloride 4 A' 194 112 -82 1.738
SOCl2 thionyl chloride 6 A" 284 219 -65 1.298
PCl3 Phosphorus trichloride 2 A1 252 210 -42 1.201
HN3 hydrogen azide 5 A' 534 366 -169 1.461
HN3 hydrogen azide 6 A" 607 411 -196 1.476
SiF4 Silicon tetrafluoride 2 E 268 185 -83 1.446
SiF4 Silicon tetrafluoride 4 T2 389 268 -121 1.453
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.558
AlF3 Aluminum trifluoride 2 A2" 297 191 -106 1.558
AsF5 Arsenic pentafluoride 1 A1' 734 554 -180 1.324
S2Cl2 Disulfur dichloride 6 B 244 200 -44 1.222
AsF5 Arsenic pentafluoride 2 A1' 644 508 -136 1.267
AsF5 Arsenic pentafluoride 3 A2" 787 636 -151 1.237
AsF5 Arsenic pentafluoride 4 A2" 400 290 -110 1.381
AsF5 Arsenic pentafluoride 5 E' 811 603 -208 1.345
AsF5 Arsenic pentafluoride 6 E' 372 248 -124 1.497
AsF5 Arsenic pentafluoride 7 E' 123 22 -101 5.601
AsF5 Arsenic pentafluoride 8 E" 386 272 -114 1.418
BeF2 Beryllium fluoride 3 Πu 343 262 -81 1.310
HSO3F Fluorosulfonic acid 1 A 3602 3156 -446 1.141
HSO3F Fluorosulfonic acid 2 A 1486 1082 -404 1.373
HSO3F Fluorosulfonic acid 3 A 1243 920 -323 1.351
HSO3F Fluorosulfonic acid 4 A 1150 820 -330 1.403
HSO3F Fluorosulfonic acid 5 A 896 596 -300 1.504
O3 Ozone 2 A1 705 532 -173 1.326
HSO3F Fluorosulfonic acid 6 A 823 536 -287 1.536
HSO3F Fluorosulfonic acid 7 A 562 244 -318 2.306
HSO3F Fluorosulfonic acid 8 A 551 237 -314 2.321
HSO3F Fluorosulfonic acid 9 A 518 230 -288 2.251
HSO3F Fluorosulfonic acid 10 A 409 219 -190 1.865
HSO3F Fluorosulfonic acid 11 A 390 153 -237 2.546
HSO3F Fluorosulfonic acid 12 A 266 146 -120 1.817
FNO Nitrosyl fluoride 1 A' 1844 1403 -441 1.314
ClF3 Chlorine trifluoride 1 A1 752 518 -234 1.452
ClF3 Chlorine trifluoride 2 A1 529 418 -111 1.264
ClF3 Chlorine trifluoride 3 A1 328 190 -138 1.724
ClF3 Chlorine trifluoride 4 B1 328 191 -137 1.720
ClF3 Chlorine trifluoride 6 B2 442 249 -193 1.774
HOCl hypochlorous acid 1 A' 3609 3197 -413 1.129
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.437
SO2Cl2 Sulfuryl chloride 2 A1 577 362 -215 1.595
SO2Cl2 Sulfuryl chloride 3 A1 408 222 -186 1.835
SO2Cl2 Sulfuryl chloride 4 A1 218 93 -125 2.339
SO2Cl2 Sulfuryl chloride 5 A2 282 150 -132 1.884
SO2Cl2 Sulfuryl chloride 6 B1 586 376 -210 1.560
SO2Cl2 Sulfuryl chloride 7 B1 388 197 -191 1.972
SO2Cl2 Sulfuryl chloride 8 B2 1434 915 -519 1.566
SO2Cl2 Sulfuryl chloride 9 B2 362 191 -171 1.899
NH2OH hydroxylamine 1 A' 3650 3206 -444 1.138
NH2OH hydroxylamine 9 A" 386 163 -223 2.372
GaF3 Gallium trifluoride 2 A2" 202 85 -117 2.380
GaF3 Gallium trifluoride 3 E' 745 355 -390 2.101
GaF3 Gallium trifluoride 4 E' 192 -283 -475 -0.678
NF3 Nitrogen trifluoride 2 A1 647 508 -139 1.275
NF3 Nitrogen trifluoride 4 E 492 363 -129 1.356
SiF4 Silicon tetrafluoride 1 A1 800 616 -184 1.298
N2O Nitrous oxide 2 Σ 1285 1057 -228 1.216
N2O Nitrous oxide 3 Π 589 373 -216 1.578
SCl2 Sulfur dichloride 2 A1 208 169 -39 1.233
SCl2 Sulfur dichloride 2 A1 208 169 -39 1.233
SCl2 Sulfur dichloride 2 A1 208 169 -39 1.233
SCl2 Sulfur dichloride 2 A1 208 169 -39 1.233
NCl3 nitrogen trichloride 2 A1 349 278 -71 1.255
NCl3 nitrogen trichloride 4 E 257 195 -62 1.320
Cl3PO Phosphoryl chloride 1 A1 1322 1075 -247 1.230
NO3 Nitrogen trioxide 2 A2" 762 460 -303 1.659
NO3 Nitrogen trioxide 3 E' 1492 820 -672 1.819
NO3 Nitrogen trioxide 4 E' 360 144 -216 2.498
NaK Sodium Potassium 1 Σ 124 245 120 0.508
Cl3PO Phosphoryl chloride 2 A1 481 382 -99 1.260
Cl3PO Phosphoryl chloride 3 A1 266 176 -90 1.508
Cl3PO Phosphoryl chloride 4 E 590 460 -130 1.284
Cl3PO Phosphoryl chloride 5 E 333 215 -118 1.548
Cl3PO Phosphoryl chloride 6 E 187 121 -66 1.540
SiCl4 Silane, tetrachloro- 2 E 150 121 -29 1.242
SiCl4 Silane, tetrachloro- 4 T2 221 181 -40 1.224
PCl5 Phosphorus pentachloride 1 A1' 395 327 -68 1.208
PCl5 Phosphorus pentachloride 2 A1' 370 282 -88 1.311
PCl5 Phosphorus pentachloride 4 A2" 299 225 -74 1.331
PCl5 Phosphorus pentachloride 5 E' 592 486 -106 1.217
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.365
PCl5 Phosphorus pentachloride 7 E' 100 53 -47 1.893
PCl5 Phosphorus pentachloride 8 E" 261 191 -70 1.364
H3BO3 Boric acid 1 A' 3705 3297 -408 1.124
H3BO3 Boric acid 4 A" 666 524 -142 1.272
CaOH Calcium monohydroxide 1 Σ 3847 3391 -456 1.134
CaOH Calcium monohydroxide 2 Σ 353 587 234 0.601
CaOH Calcium monohydroxide 3 Π 609 -508 -1117 -1.199
H3BO3 Boric acid 9 E' 432 350 -82 1.234
OClO Chlorine dioxide 1 A1 946 633 -312 1.493
OClO Chlorine dioxide 2 A1 448 217 -230 2.061
NaLi lithium sodium 1 Σ 257 375 118 0.685
OClO Chlorine dioxide 3 B2 1110 458 -653 2.426
NO Nitric oxide 1 Σ 1904 1577 -327 1.207
NO+ nitric oxide cation 1 Σ 2377 1683 -694 1.413
NO2 Nitrogen dioxide 1 A1 1318 1081 -237 1.219
NO2 Nitrogen dioxide 2 A1 750 547 -203 1.370
NO2 Nitrogen dioxide 3 B2 1618 1275 -343 1.269
ZnCN Zinc monocyanide 2 Σ 418 679 261 0.616
ZnCN Zinc monocyanide 3 Π 212 511 299 0.415
N2O3 Dinitrogen trioxide 7 A' 205 134 -71 1.526
N2O3 Dinitrogen trioxide 8 A" 414 324 -90 1.276
N2O3 Dinitrogen trioxide 9 A" 63 122 59 0.516
NO3 Nitrogen trioxide 1 A1' 1050 859 -191 1.222
Li2O dilithium oxide 3 Πu 112 175 63 0.639
F3PO Phosphoryl fluoride 5 E 482 249 -233 1.933
F3PO Phosphoryl fluoride 6 E 336 185 -151 1.819
ClNO2 Nitryl chloride 2 A1 793 605 -188 1.311
DO Hydroxyl-d 1 Σ 2720 2277 -443 1.194
ClNO2 Nitryl chloride 4 B1 652 434 -217 1.500
N2O4 Dinitrogen tetroxide 2 Ag 807 630 -177 1.281
N2O4 Dinitrogen tetroxide 3 Ag 265 195 -70 1.356
N2O4 Dinitrogen tetroxide 4 Au 82 55 -27 1.487
N2O4 Dinitrogen tetroxide 6 B1u 755 536 -219 1.409
N2O4 Dinitrogen tetroxide 7 B2g 657 380 -277 1.727
N2O4 Dinitrogen tetroxide 8 B2u 1757 1446 -311 1.215
N2O4 Dinitrogen tetroxide 9 B2u 265 59 -206 4.480
ClNO2 Nitryl chloride 6 B2 408 295 -113 1.382
N2O4 Dinitrogen tetroxide 11 B3g 480 306 -174 1.569
N2O4 Dinitrogen tetroxide 12 B3u 425 230 -195 1.846
N2O3 Dinitrogen trioxide 4 A' 773 610 -163 1.267
N2O3 Dinitrogen trioxide 5 A' 627 505 -122 1.242
GaCl3 Gallium trichloride 2 A2" 143 99 -44 1.451
GaCl3 Gallium trichloride 3 E' 464 333 -131 1.393
GaCl3 Gallium trichloride 4 E' 131 -34 -165 -3.810
H2S2 HSSH 4 A 417 303 -115 1.379
F3PO Phosphoryl fluoride 1 A1 1417 1058 -359 1.339
NH Imidogen 1 Σ 3283 2843 -439 1.154
SiH- silicon monohydride anion 1 Σ 2175 1792 -383 1.214
SiH- silicon monohydride anion 1 Σ 2175 1792 -383 1.214
SiH- silicon monohydride anion 1 Σ 2175 1792 -383 1.214
SiH- silicon monohydride anion 1 Σ 2175 1792 -383 1.214
F3PO Phosphoryl fluoride 2 A1 873 620 -253 1.408
F3PO Phosphoryl fluoride 3 A1 472 289 -183 1.634
F3PO Phosphoryl fluoride 4 E 991 737 -254 1.344
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 297 -126 1.422
HOBr Hypobromous acid 1 A' 3615 3192 -422 1.132
HOBr Hypobromous acid 1 A' 3615 3192 -422 1.132
HOBr Hypobromous acid 1 A' 3615 3192 -422 1.132
HOBr Hypobromous acid 1 A' 3615 3192 -422 1.132
CaF Calcuium monofluoride 1 Σ 581 451 -130 1.290
SO+ sulfur monoxide cation 1 Σ 1360 1064 -296 1.278
HOClO Chlorous acid 2 A 1173 932 -241 1.259
HOClO Chlorous acid 3 A 978 745 -233 1.313
HOClO Chlorous acid 4 A 592 453 -138 1.305
GeF2 Germanium difluoride 3 B2 663 546 -117 1.213
GaF Gallium monofluoride 1 Σ 622 1040 418 0.598
ZnH Zinc monohydride 1 Σ 1608 2165 557 0.743
HOF Hypofluorous acid 1 A' 3537 3066 -471 1.154
DF Hydrofluoric acid-d 1 Σ 2998 2455 -543 1.221
N3 azide radical 3 Πu 457 379 -78 1.206
PO+ phosphorus monoxide cation 1 Σ 1405 1169 -236 1.202
HDO Water-d1 1 A' 3707 3264 -443 1.136
HDO Water-d1 1 A' 3707 3265 -442 1.135
P2H4 H2PPH2 7 A 169 126 -43 1.342
FO2 Dioxygen monofluoride 1 A' 1487 1130 -357 1.316
FO2 Dioxygen monofluoride 2 A' 579 274 -305 2.110
FO2 Dioxygen monofluoride 3 A' 376 224 -152 1.681
GeH3 Germyl radical 4 E 857 628 -230 1.366
NH2- amino anion 1 A1 3122 2423 -698 1.288
NH2- amino anion 3 B2 3190 2506 -684 1.273
KrF2 Krypton difluoride 1 Σg 449 319 -130 1.407
KrF2 Krypton difluoride 2 Σu 593 480 -113 1.236
KrF2 Krypton difluoride 3 Πu 235 131 -104 1.796
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1133 -390 1.344
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 502 -101 1.202
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 268 -96 1.357
SF5Cl sulfur chloropentafluoride 2 A1 707 535 -172 1.321
SF5Cl sulfur chloropentafluoride 3 A1 602 360 -242 1.673
SF5Cl sulfur chloropentafluoride 4 A1 402 254 -148 1.583
SF5Cl sulfur chloropentafluoride 5 B1 625 278 -347 2.251
SF5Cl sulfur chloropentafluoride 7 B2 505 187 -318 2.700
SF5Cl sulfur chloropentafluoride 9 E 579 316 -263 1.830
SF5Cl sulfur chloropentafluoride 10 E 441 241 -200 1.832
SF5Cl sulfur chloropentafluoride 11 E 397 145 -252 2.729
AlF2Cl Aluminum chloride difluoride 3 A1 250 194 -56 1.285
AlF2Cl Aluminum chloride difluoride 4 B1 260 189 -71 1.373
ClONO2 Chlorine nitrate 5 A' 563 462 -101 1.219
ClONO2 Chlorine nitrate 6 A' 434 321 -113 1.353
ClONO2 Chlorine nitrate 7 A' 273 168 -105 1.625
ClONO2 Chlorine nitrate 8 A" 711 438 -274 1.625
ClONO2 Chlorine nitrate 9 A" 124 102 -22 1.216
GeH3 Germyl radical 2 A1 663 443 -220 1.498
NH2F monofluoroamine 1 A' 3269 2808 -461 1.164
ClOO chloroperoxy radical 3 A' 201 316 115 0.637
SSO Disulfur monoxide 1 A' 1166 882 -285 1.323
SSO Disulfur monoxide 3 A' 380 287 -93 1.322
OBrO OBrO 1 A1 799 606 -193 1.319
OBrO OBrO 2 A1 312 194 -118 1.608
OBrO OBrO 3 B2 849 508 -341 1.672
H2OH2O water dimer 11 A" 108 358 250 0.302
Na2 Sodium diatomic 1 Σg 159 425 266 0.374
F3- trifluoride anion 2 Σu 550 831 281 0.662
H2POH Phosphinous acid 1 A' 3644 3230 -413 1.128
H2POH Phosphinous acid 9 A" 375 138 -237 2.715
H3+ hydrogen trimer cation 2 E' 2521 1788 -734 1.410
Mg2 Magnesium diatomic 1 Σg 51 286 235 0.179
AlH4- Aluminum tetrahydride anion 3 T2 1628 2059 431 0.791
NCO isocyanato radical 1 Σ 1921 1573 -348 1.221
NCO isocyanato radical 3 Π 535 395 -140 1.355
H2OH2O water dimer 1 A' 3735 3286 -449 1.137
H2OH2O water dimer 2 A' 3660 3201 -459 1.143
H2OH2O water dimer 3 A' 3601 3038 -563 1.185
H2OH2O water dimer 6 A' 311 596 285 0.522
H2OH2O water dimer 7 A' 143 376 233 0.380
H2OH2O water dimer 8 A' 103 316 213 0.326
H2OH2O water dimer 10 A" 523 873 350 0.599
HCNH+ HCNH+ 5 Π 646 531 -115 1.216
ONONO Nitrosyl nitrite 5 A2 210 173 -37 1.217
ONONO Nitrosyl nitrite 6 B1 140 103 -37 1.361
ONONO Nitrosyl nitrite 7 B2 1697 1414 -283 1.200