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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 MP2/STO-3G
Calculated values were scaled by 0.8719.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 461 -196 1.424
HCOOH Formic acid 7 A' 625 499 -126 1.252
CH3CONH2 Acetamide 19 A 427 348 -79 1.227
C3H4O2 β–Propiolactone 13 A' 513 419 -94 1.225
CH3COOH Acetic acid 18 A" 93 68 -25 1.369
CH3COCH3 Acetone 8 A1 385 319 -66 1.206
CH3COCH3 Acetone 24 B2 530 441 -89 1.201
CH3OH Methyl alcohol 12 A" 200 356 156 0.562
CH3OH Methyl alcohol 12 A" 200 355 155 0.564
CH3OH Methyl alcohol 12 A" 200 356 156 0.562
CH3OH Methyl alcohol 12 A" 200 355 155 0.564
C2H6O2S Dimethyl sulfone 19 B1 396 248 -148 1.599
C2H6O2S Dimethyl sulfone 20 B1 262 110 -152 2.389
C2H6O2S Dimethyl sulfone 26 B2 771 613 -158 1.257
C2H6O2S Dimethyl sulfone 27 B2 465 232 -233 2.001
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 687 -319 1.463
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 445 -227 1.510
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 289 -93 1.321
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 243 -65 1.270
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.459
C2H6O2S Dimethyl sulfone 5 A1 1121 931 -190 1.205
C2H6O2S Dimethyl sulfone 6 A1 1013 591 -422 1.714
C2H6O2S Dimethyl sulfone 7 A1 703 450 -253 1.562
C2H6O2S Dimethyl sulfone 8 A1 496 255 -241 1.942
C2H6O2S Dimethyl sulfone 9 A1 294 185 -109 1.592
C2H6O2S Dimethyl sulfone 13 A2 326 184 -142 1.767
C2H6O2S Dimethyl sulfone 17 B1 1269 910 -359 1.395
C2H6O2S Dimethyl sulfone 18 B1 986 543 -443 1.816
CH3CCl3 Ethane, 1,1,1-trichloro- 11 E 351 292 -59 1.204
HCN Hydrogen cyanide 2 Σ 2089 1657 -432 1.261
HCN Hydrogen cyanide 2 Σ 2089 1657 -432 1.261
HCN Hydrogen cyanide 2 Σ 2089 1657 -432 1.261
HCN Hydrogen cyanide 2 Σ 2089 1657 -432 1.261
CH3CH2Cl Ethyl chloride 18 A" 251 206 -45 1.217
CH2F2 Methane, difluoro- 4 A1 529 440 -88 1.201
HNCO Isocyanic acid 3 A' 1327 1080 -247 1.229
HNCO Isocyanic acid 5 A' 577 424 -153 1.360
HNCO Isocyanic acid 6 A" 656 466 -190 1.408
CH3CN Acetonitrile 2 A1 2267 1860 -407 1.219
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 198 -78 1.396
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 196 -80 1.410
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 198 -78 1.396
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 196 -80 1.410
CH2CCl2 Ethene, 1,1-dichloro- 5 A1 299 249 -50 1.203
CH3COCl Acetyl Chloride 10 A' 348 284 -64 1.226
CH3COCl Acetyl Chloride 14 A" 518 424 -94 1.221
CH3COCl Acetyl Chloride 15 A" 166 120 -46 1.387
CF3Br Bromotrifluoromethane 2 A1 760 633 -127 1.201
CF3Br Bromotrifluoromethane 5 E 547 434 -113 1.261
CH2CF2 Ethene, 1,1-difluoro- 12 B2 438 362 -76 1.209
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 435 -115 1.265
CHF2Cl difluorochloromethane 9 A" 366 298 -68 1.228
CHF2Cl difluorochloromethane 5 A' 596 497 -100 1.201
CF2Cl2 difluorodichloromethane 9 B2 446 352 -94 1.266
C3F8 perfluoropropane 9 A1 151 91 -60 1.653
C3F8 perfluoropropane 12 A2 347 275 -72 1.262
C3F8 perfluoropropane 13 A2 276 156 -120 1.774
C3F8 perfluoropropane 17 B1 618 505 -113 1.224
C3F8 perfluoropropane 18 B1 461 360 -101 1.282
C3F8 perfluoropropane 19 B1 219 136 -83 1.615
C3F8 perfluoropropane 24 B2 731 583 -148 1.253
C3F8 perfluoropropane 25 B2 537 420 -117 1.279
C3F8 perfluoropropane 26 B2 337 261 -76 1.290
C3F8 perfluoropropane 27 B2 276 192 -84 1.441
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 480 -152 1.318
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 310 -85 1.273
CHOCH(CH3)CH3 Propanal, 2-methyl- 31 A" 351 290 -61 1.212
CBr2F2 Methane, dibromodifluoro- 3 A1 140 310 170 0.451
CFCl3 Trichloromonofluoromethane 3 A1 350 287 -63 1.220
CHF3 Methane, trifluoro- 6 E 507 401 -106 1.265
CHF3 Methane, trifluoro- 3 A1 700 565 -135 1.238
CFCl3 Trichloromonofluoromethane 6 E 241 200 -41 1.208
CF2Cl2 difluorodichloromethane 3 A1 458 381 -77 1.204
CF2Cl2 difluorodichloromethane 4 A1 262 210 -52 1.250
CF2Cl2 difluorodichloromethane 5 A2 322 255 -67 1.260
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 203 -47 1.234
CH2ClCHClCH3 Propane, 1,2-dichloro- 27 A 108 86 -22 1.257
CCl2O Phosgene 4 B1 580 448 -132 1.294
CF3Cl Methane, chlorotrifluoro- 3 A1 476 388 -88 1.227
CF3Cl Methane, chlorotrifluoro- 5 E 563 440 -123 1.279
CF3Cl Methane, chlorotrifluoro- 6 E 350 272 -78 1.288
CF4 Carbon tetrafluoride 2 E 435 331 -104 1.314
CF4 Carbon tetrafluoride 4 T2 631 483 -148 1.307
C3F8 perfluoropropane 5 A1 665 540 -125 1.232
C3F8 perfluoropropane 6 A1 547 431 -116 1.270
C3F8 perfluoropropane 7 A1 383 295 -88 1.297
C3F8 perfluoropropane 8 A1 318 245 -73 1.301
CH3COCH2CH3 2-Butanone 33 A" 87 49 -38 1.760
CH3COCH2CH3 2-Butanone 19 A' 413 339 -74 1.218
CH3COCH2CH3 2-Butanone 20 A' 260 198 -62 1.310
CH3COCH2CH3 2-Butanone 31 A" 201 166 -35 1.212
CHClCCl2 Trichloroethylene 8 A' 277 229 -48 1.211
CHClCCl2 Trichloroethylene 9 A' 178 138 -40 1.289
CH3COOCH3 methyl acetate 16 A' 429 356 -73 1.204
CH3COOCH3 methyl acetate 17 A' 303 247 -56 1.225
CH3COOCH3 methyl acetate 24 A" 607 478 -129 1.271
CH3COOCH3 methyl acetate 25 A" 187 153 -34 1.224
CH3COOCH3 methyl acetate 27 A" 110 63 -47 1.750
C6H5NO2 Nitrobenzene 11 A1 851 707 -144 1.203
C6H5NO2 Nitrobenzene 12 A1 680 564 -116 1.205
C6H5NO2 Nitrobenzene 13 A1 399 321 -78 1.242
C6H5NO2 Nitrobenzene 22 B1 675 529 -146 1.276
C6H5NO2 Nitrobenzene 35 B2 531 428 -103 1.241
C6H5NO2 Nitrobenzene 36 B2 265 169 -96 1.564
C6H5CN phenyl cyanide 4 A1 2242 1827 -415 1.227
C6H5CN phenyl cyanide 33 B2 167 138 -29 1.214
C6H5CHO benzaldehyde 25 A' 224 169 -55 1.326
C6H4O2 parabenzoquinone 22 B2u 408 338 -70 1.207
C6H4O2 parabenzoquinone 30 B3u 109 72 -36 1.507
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 82 -36 1.431
CH2CHCHCH2 1,3-Butadiene 13 Au 162 130 -32 1.247
CH2CHCHO Acrolein 18 A" 157 129 -28 1.219
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 88 -35 1.398
C3H3N acrylonitrile 4 A' 2239 1830 -409 1.223
C3H3N acrylonitrile 11 A' 242 196 -46 1.233
C3H3N acrylonitrile 15 A" 362 279 -83 1.296
C3H6O 2-Propen-1-ol 22 A 377 299 -78 1.261
C3H6O 2-Propen-1-ol 24 A 188 76 -112 2.471
CH3OCHO methyl formate 16 A" 1032 837 -195 1.232
CH3OCHO methyl formate 17 A" 332 274 -58 1.210
C5H12 Pentane 23 A2 131 95 -36 1.374
CH3CH2CH2CN Butanenitrile 5 A' 2263 1848 -415 1.224
CH3CH2CH2CN Butanenitrile 16 A' 551 455 -96 1.210
C3H2N2 Malononitrile 2 A1 2275 1833 -442 1.241
C3H2N2 Malononitrile 6 A1 167 123 -44 1.356
C3H2N2 Malononitrile 8 A2 367 299 -68 1.226
C3H2N2 Malononitrile 12 B2 2275 1839 -436 1.237
C4H5N Pyrrole 16 B1 475 347 -128 1.368
C4H4N2 Succinonitrile 2 Ag 2254 1843 -411 1.223
C4H4N2 Succinonitrile 17 Bg 387 291 -96 1.331
C4H4N2 Succinonitrile 19 Bu 2255 1846 -409 1.222
C6H12 Cyclohexane 32 Eu 248 201 -47 1.231
C5H11N Piperidine 45 A" 254 208 -46 1.220
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 131 -62 1.479
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 149 -47 1.320
C2F4 Tetrafluoroethylene 3 Ag 394 313 -81 1.259
C2F4 Tetrafluoroethylene 6 B1u 558 442 -116 1.263
C2F4 Tetrafluoroethylene 7 B2g 508 371 -137 1.370
C2F4 Tetrafluoroethylene 9 B2u 218 153 -65 1.428
CH3CH2CHO Propanal 15 A' 271 210 -61 1.290
CH3CH2CHO Propanal 24 A" 135 85 -50 1.589
C4H8O2 1,4-Dioxane 10 Ag 424 353 -71 1.201
C4H8O2 1,4-Dioxane 19 Au 288 198 -90 1.457
CO2 Carbon dioxide 3 Πu 667 417 -250 1.599
C2Cl4 Tetrachloroethylene 3 Ag 237 191 -46 1.240
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.203
C2Cl4 Tetrachloroethylene 7 B2g 512 425 -87 1.206
C2Cl4 Tetrachloroethylene 9 B2u 176 140 -36 1.261
C5H8 Cyclopentene 18 A' 254 64 -190 3.946
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 138 -35 1.249
CHClCHCl Ethene, 1,2-dichloro-, (E)- 12 Bu 250 200 -50 1.252
C4H8 cyclobutane 6 A1 199 92 -107 2.169
C3H4N2 1H-Pyrazole 21 A" 516 349 -167 1.480
C3H3NO Isoxazole 7 A' 1373 1122 -251 1.223
C3H4N2 1H-Imidazole 21 A" 539 379 -160 1.422
C2H3N3 1H-1,2,4-Triazole 14 A" 990 766 -224 1.292
C2H3N3 1H-1,2,4-Triazole 15 A" 885 720 -165 1.228
C2H3N3 1H-1,2,4-Triazole 18 A" 640 376 -264 1.700
CH2N4 1H-Tetrazole 12 A" 906 726 -180 1.248
CH2N4 1H-Tetrazole 15 A" 578 386 -192 1.499
C2H4O3 trioxolane124 11 A 352 288 -64 1.222
C2H4O3 trioxolane124 21 B 193 100 -93 1.928
C4H4N2 Pyridazine 8 A1 964 785 -179 1.227
C4H4N2 Pyridazine 13 A2 421 326 -95 1.291
C4H4N2 1,3-Diazine 23 B2 1071 863 -208 1.241
C4H4N2 Pyrazine 18 B2u 1063 858 -205 1.238
C3H3N3 1,3,5-Triazine 5 A2' 1068 728 -340 1.467
C3H3N3 1,3,5-Triazine 6 A2" 925 757 -168 1.221
C2H2N4 sym-tetrazine 2 Ag 1415 1157 -258 1.223
C2H2N4 sym-tetrazine 3 Ag 1009 810 -199 1.246
C2H2N4 sym-tetrazine 5 Au 335 261 -74 1.285
C2H2N4 sym-tetrazine 12 B2u 1104 908 -196 1.216
C2H2N4 sym-tetrazine 13 B2u 883 448 -435 1.969
N2H4 Hydrazine 7 A 377 302 -74 1.246
C2H5F fluoroethane 18 A" 243 185 -58 1.314
COFCl Carbonic chloride fluoride 3 A' 776 639 -137 1.215
COFCl Carbonic chloride fluoride 4 A' 501 406 -95 1.233
COFCl Carbonic chloride fluoride 5 A' 415 325 -90 1.276
COFCl Carbonic chloride fluoride 6 A" 667 498 -169 1.338
CF2O Carbonic difluoride 6 B2 626 478 -148 1.309
CF2O Carbonic difluoride 4 B1 774 549 -225 1.409
CF2O Carbonic difluoride 3 A1 584 442 -142 1.322
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 295 -70 1.235
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 432 -108 1.250
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 117 -108 1.929
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 481 -125 1.259
NH2CN cyanamide 9 A" 435 331 -104 1.316
NH2CN cyanamide 6 A' 487 336 -151 1.451
NH2CN cyanamide 5 A' 408 781 373 0.522
CF3CN Acetonitrile, trifluoro- 8 E 196 148 -48 1.320
CF3CN Acetonitrile, trifluoro- 7 E 463 369 -94 1.255
CF3CN Acetonitrile, trifluoro- 4 A1 522 411 -111 1.271
CF3CN Acetonitrile, trifluoro- 1 A1 2275 1767 -508 1.287
C2N2 Cyanogen 5 Πu 234 195 -39 1.201
C2N2 Cyanogen 3 Σu 2158 1645 -513 1.312
C2N2 Cyanogen 2 Σg 846 691 -155 1.225
C2N2 Cyanogen 1 Σg 2330 1862 -468 1.252
C3H6O Oxetane 12 A2 986 787 -199 1.253
C4H6O2 2,3-Butanedione 30 Bu 250 171 -79 1.466
C4H6O2 2,3-Butanedione 21 Bg 240 79 -161 3.048
C4H6O2 2,3-Butanedione 10 Ag 369 291 -78 1.266
C4H6O2 2,3-Butanedione 9 Ag 614 462 -152 1.330
CH2CO Ketene 6 B1 528 366 -162 1.443
CH2CO Ketene 9 B2 433 344 -89 1.260
OCS Carbonyl sulfide 3 Π 520 386 -134 1.346
HOCN cyanic acid 5 A' 460 345 -115 1.335
HOCN cyanic acid 4 A' 1082 859 -223 1.259
HOCN cyanic acid 2 A' 2302 1892 -410 1.217
C3O2 Carbon suboxide 5 Πg 573 440 -133 1.302
C3O2 Carbon suboxide 6 Πu 550 401 -149 1.372
C3O2 Carbon suboxide 7 Πu 61 112 51 0.544
ClCN chlorocyanogen 1 Σ 2216 1772 -444 1.250
ClCN chlorocyanogen 2 Σ 744 613 -131 1.214
ClCN chlorocyanogen 3 Π 378 294 -84 1.284
Cl2CS Thiophosgene 4 B1 473 385 -88 1.227
C6H4F2 1,4-difluorobenzene 19 B2u 1633 1325 -308 1.233
C6H4F2 1,4-difluorobenzene 20 B2u 1306 1059 -247 1.233
CH3COF Acetyl fluoride 9 A' 598 490 -108 1.220
CH3COF Acetyl fluoride 10 A' 420 342 -78 1.227
CH3COF Acetyl fluoride 14 A" 567 465 -102 1.219
CH3COF Acetyl fluoride 15 A" 123 84 -39 1.473
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 204 -41 1.204
CH2CHCHClCH3 1-Butene, 3-chloro- 30 A 92 74 -18 1.238
C6H10 1,5-Hexadiene 29 Bg 264 119 -145 2.213
C6H10 1,5-Hexadiene 20 Au 649 524 -125 1.239
C6H10 1,5-Hexadiene 14 Ag 351 240 -111 1.461
COBr2 Carbonic dibromide 4 B1 757 437 -320 1.734
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.541
C5H8 1,4-Pentadiene 17 A 102 66 -36 1.535
C5H8 1,4-Pentadiene 16 A 137 263 126 0.520
C5H8 1,4-Pentadiene 15 A 421 331 -90 1.271
C5H8 1,2-Butadiene, 3-methyl- 33 B2 187 155 -32 1.204
CH3NO3 Methyl nitrate 10 A' 657 519 -138 1.265
CH3NO3 Methyl nitrate 11 A' 578 435 -143 1.330
CH3NO3 Methyl nitrate 12 A' 340 281 -59 1.208
CH3NO3 Methyl nitrate 16 A" 758 479 -279 1.583
CH3SSCH3 Disulfide, dimethyl 13 A 117 77 -40 1.517
CO Carbon monoxide 1 Σ 2170 1751 -418 1.239
C6H8 1,3,5-Hexatriene, (E)- 35 Bu 590 478 -112 1.235
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 130 -40 1.307
CH2D2 methane-d2 6 B1 3013 2331 -682 1.293
CH2D2 methane-d2 8 B2 2234 3140 906 0.711
C4H2N2 Fumaronitrile 2 Ag 2230 1817 -413 1.227
C4H2N2 Fumaronitrile 7 Ag 261 211 -50 1.236
C4H2N2 Fumaronitrile 12 Bg 383 305 -78 1.255
C4H2N2 Fumaronitrile 14 Bu 2243 1819 -424 1.233
C4H2N2 Fumaronitrile 18 Bu 148 112 -36 1.316
C6H8 1,4-Cyclohexadiene 19 B1u 108 71 -37 1.529
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 167 -50 1.298
C2F2 difluoroacetylene 4 Πg 270 130 -140 2.070
C4N2 2-Butynedinitrile 5 Σu 1154 944 -210 1.222
LiOH lithium hydroxide 3 Π 257 707 451 0.363
CaO Calcium monoxide 1 Σ 732 251 -481 2.919
GeO2 Germanium dioxide 3 Πu 196 103 -93 1.905
C4N2 2-Butynedinitrile 2 Σg 2119 1700 -419 1.246
C4N2 2-Butynedinitrile 3 Σg 692 500 -192 1.385
C4N2 2-Butynedinitrile 4 Σu 2241 1795 -446 1.249
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 325 -131 1.405
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 105 -66 1.633
Si2H6 disilane 4 A1u 131 93 -38 1.411
FCN Cyanogen fluoride 1 Σ 2317 1857 -460 1.248
FCN Cyanogen fluoride 3 Π 451 336 -115 1.342
OCSe Carbonyl selenide 3 Π 463 379 -84 1.221
C6H5O phenoxy radical 6 A1 1397 1133 -264 1.233
C6H5O phenoxy radical 30 B2 446 367 -79 1.214
C2H Ethynyl radical 3 Π 372 850 478 0.437
CH3OO methylperoxy radical 12 A" 170 135 -35 1.259
CH2OH Hydroxymethyl radical 8 A 482 781 299 0.617
CH2OH Hydroxymethyl radical 9 A 234 446 212 0.524
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 125 -139 2.112
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 78 -280 4.591
CF3 Trifluoromethyl radical 4 E 509 409 -100 1.244
CF3 Trifluoromethyl radical 2 A1 701 546 -155 1.285
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.633
SF6 Sulfur Hexafluoride 5 T2g 525 302 -223 1.739
SF6 Sulfur Hexafluoride 4 T1u 616 362 -253 1.700
SF6 Sulfur Hexafluoride 1 A1g 774 551 -223 1.405
C4H9N Cyclobutylamine 21 A' 174 97 -77 1.798
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 817 -319 1.390
COHCl Formyl chloride 6 A" 932 773 -159 1.206
CHOCHCHCH3 2-Butenal 25 A" 295 240 -55 1.230
C4H5N Cyclopropanecarbonitrile 14 A' 222 182 -40 1.222
C4H5N Cyclopropanecarbonitrile 24 A" 222 183 -39 1.214
ClNO Nitrosyl chloride 1 A' 1800 1321 -479 1.362
SO2F2 Sulfuryl fluoride 1 A1 1269 788 -481 1.610
SO2F2 Sulfuryl fluoride 2 A1 848 591 -257 1.435
SO2F2 Sulfuryl fluoride 3 A1 544 262 -282 2.076
SO2F2 Sulfuryl fluoride 4 A1 385 196 -189 1.967
SO2F2 Sulfuryl fluoride 5 A2 388 194 -194 2.005
SO2F2 Sulfuryl fluoride 6 B1 885 609 -276 1.453
SO2F2 Sulfuryl fluoride 7 B1 539 231 -308 2.335
SO2F2 Sulfuryl fluoride 8 B2 1502 840 -662 1.788
SO2F2 Sulfuryl fluoride 9 B2 553 275 -278 2.007
OH- hydroxide anion 1 Σ 3738 2590 -1148 1.443
OH Hydroxyl radical 1 Σ 3738 3329 -409 1.123
CHOCHCHCH3 2-Butenal 18 A' 230 178 -52 1.289
CH2CHO Vinyloxy radical 7 A' 1143 945 -198 1.209
C4H5N Cyclopropanecarbonitrile 4 A' 2264 1850 -414 1.224
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.303
SO3 Sulfur trioxide 1 A1' 1065 764 -301 1.394
SO3 Sulfur trioxide 2 A2" 498 165 -333 3.020
SO3 Sulfur trioxide 4 E' 530 247 -283 2.146
HF Hydrogen fluoride 1 Σ 4138 3614 -525 1.145
H2SO4 Sulfuric acid 14 B 506 248 -258 2.038
H2SO4 Sulfuric acid 15 B 288 201 -87 1.431
NaH sodium hydride 1 Σ 1172 1880 708 0.623
NaH sodium hydride 1 Σ 1172 1880 708 0.623
NaH sodium hydride 1 Σ 1172 1880 708 0.623
NaH sodium hydride 1 Σ 1172 1880 708 0.623
SiO2 silicon dioxide 3 Πu 273 65 -208 4.195
ClFO3 Perchloryl fluoride 6 E 405 24 -381 17.194
ClFO3 Perchloryl fluoride 5 E 589 75 -514 7.874
ClFO3 Perchloryl fluoride 4 E 1315 144 -1171 9.134
ClFO3 Perchloryl fluoride 3 A1 549 54 -495 10.082
ClFO3 Perchloryl fluoride 2 A1 715 131 -584 5.458
ClFO3 Perchloryl fluoride 1 A1 1061 768 -293 1.382
C2Cl2+ dichloroacetylene cation 5 Πu 233 150 -83 1.549
H2SO4 Sulfuric acid 12 B 882 586 -296 1.505
H2SO4 Sulfuric acid 11 B 1157 772 -384 1.498
H2SO4 Sulfuric acid 10 B 1452 1195 -258 1.216
H2SO4 Sulfuric acid 8 A 224 145 -79 1.541
H2SO4 Sulfuric acid 7 A 379 181 -197 2.090
H2SO4 Sulfuric acid 6 A 422 234 -188 1.805
H2SO4 Sulfuric acid 5 A 548 263 -285 2.086
H2SO4 Sulfuric acid 4 A 831 562 -270 1.480
H2SO4 Sulfuric acid 3 A 1136 728 -408 1.560
NH3+ ammonia cation 2 A2" 903 606 -298 1.491
PF5 Phosphorus pentafluoride 8 E" 520 352 -168 1.477
PF5 Phosphorus pentafluoride 7 E' 174 99 -75 1.760
PF5 Phosphorus pentafluoride 6 E' 533 366 -167 1.457
PF5 Phosphorus pentafluoride 4 A2" 575 401 -174 1.435
PF5 Phosphorus pentafluoride 1 A1' 816 623 -193 1.310
H2SO4 Sulfuric acid 13 B 558 254 -304 2.201
NaF sodium fluoride 1 Σ 536 797 262 0.672
MgH2 magnesium dihydride 2 Σu 1572 2166 594 0.726
BF3+ boron trifluoride cation 4 E' 411 339 -72 1.214
HNO3 Nitric acid 6 A' 647 469 -178 1.379
HNO3 Nitric acid 7 A' 579 389 -190 1.490
HNO3 Nitric acid 8 A" 762 478 -284 1.593
HNO3 Nitric acid 9 A" 456 373 -83 1.222
SOCl2 thionyl chloride 2 A' 492 364 -128 1.353
SOCl2 thionyl chloride 3 A' 344 268 -76 1.286
SiF4 Silicon tetrafluoride 4 T2 389 300 -89 1.297
SOCl2 thionyl chloride 4 A' 194 101 -93 1.918
SOCl2 thionyl chloride 5 A" 455 323 -132 1.407
SOCl2 thionyl chloride 6 A" 284 207 -77 1.371
SO2 Sulfur dioxide 3 B2 1362 1785 423 0.763
SO2 Sulfur dioxide 2 A1 518 386 -132 1.341
SO2 Sulfur dioxide 1 A1 1151 915 -236 1.258
SeO2 Selenium dioxide 3 B2 966 1838 872 0.525
SeO2 Selenium dioxide 2 A1 373 306 -67 1.219
H2O2 Hydrogen peroxide 4 A 371 139 -232 2.668
N2 Nitrogen diatomic 1 Σg 2359 1455 -904 1.621
N2 Nitrogen diatomic 1 Σg 2359 1455 -904 1.621
O2 Oxygen diatomic 1 Σg 1580 1216 -364 1.300
O2+ diatomic oxygen cation 1 Σg 1906 926 -980 2.057
O2+ diatomic oxygen cation 1 Σg 1906 926 -980 2.057
O2+ diatomic oxygen cation 1 Σg 1906 926 -980 2.057
O2+ diatomic oxygen cation 1 Σg 1906 926 -980 2.057
HNO2 Nitrous acid 2 A' 1700 1338 -361 1.270
HNO2 Nitrous acid 6 A" 543 443 -100 1.224
HN3 hydrogen azide 4 A' 1151 898 -253 1.282
HN3 hydrogen azide 5 A' 534 397 -138 1.347
HN3 hydrogen azide 6 A" 607 388 -219 1.564
F2SO Thionyl Fluoride 1 A' 1335 1080 -255 1.236
F2SO Thionyl Fluoride 2 A' 808 625 -184 1.294
F2SO Thionyl Fluoride 3 A' 530 364 -167 1.459
F2SO Thionyl Fluoride 4 A' 378 252 -126 1.498
F2SO Thionyl Fluoride 5 A" 747 564 -183 1.325
F2SO Thionyl Fluoride 6 A" 393 267 -125 1.469
FOOF Perfluoroperoxide 2 A 630 990 360 0.636
FOOF Perfluoroperoxide 4 A 202 128 -74 1.584
FOOF Perfluoroperoxide 5 B 614 1136 522 0.541
GaF3 Gallium trifluoride 2 A2" 202 121 -81 1.665
GaF3 Gallium trifluoride 3 E' 745 405 -340 1.840
GaF3 Gallium trifluoride 4 E' 192 -261 -453 -0.735
NF3 Nitrogen trifluoride 2 A1 647 532 -115 1.215
NF3 Nitrogen trifluoride 4 E 492 399 -93 1.234
PF3 Phosphorus trifluoride 2 A1 487 387 -100 1.258
SiF4 Silicon tetrafluoride 1 A1 800 628 -172 1.274
SiF4 Silicon tetrafluoride 2 E 268 214 -54 1.253
N2 Nitrogen diatomic 1 Σg 2359 1455 -904 1.621
N2 Nitrogen diatomic 1 Σg 2359 1455 -904 1.621
N2O Nitrous oxide 2 Σ 1285 892 -393 1.440
N2O Nitrous oxide 3 Π 589 381 -208 1.545
HSO3F Fluorosulfonic acid 2 A 1486 1172 -314 1.267
HSO3F Fluorosulfonic acid 3 A 1243 803 -440 1.547
HSO3F Fluorosulfonic acid 4 A 1150 757 -393 1.519
HSO3F Fluorosulfonic acid 5 A 896 603 -293 1.485
HSO3F Fluorosulfonic acid 6 A 823 570 -253 1.443
HSO3F Fluorosulfonic acid 7 A 562 265 -297 2.120
HSO3F Fluorosulfonic acid 8 A 551 260 -291 2.119
HSO3F Fluorosulfonic acid 9 A 518 239 -279 2.163
HSO3F Fluorosulfonic acid 10 A 409 226 -183 1.810
HSO3F Fluorosulfonic acid 11 A 390 185 -205 2.107
HSO3F Fluorosulfonic acid 12 A 266 172 -94 1.548
FNO Nitrosyl fluoride 1 A' 1844 1172 -672 1.574
Cl3PO Phosphoryl chloride 2 A1 481 400 -81 1.202
Cl3PO Phosphoryl chloride 3 A1 266 190 -76 1.402
Cl3PO Phosphoryl chloride 4 E 590 477 -113 1.236
Cl3PO Phosphoryl chloride 5 E 333 227 -106 1.467
Cl3PO Phosphoryl chloride 6 E 187 129 -58 1.446
FNO3 Fluorine nitrate 7 A' 303 244 -59 1.241
FNO3 Fluorine nitrate 8 A" 709 460 -249 1.540
FNO3 Fluorine nitrate 9 A" 152 95 -57 1.606
SO2Cl2 Sulfuryl chloride 1 A1 1205 993 -212 1.213
O3 Ozone 3 B2 1042 2417 1374 0.431
SO2Cl2 Sulfuryl chloride 2 A1 577 369 -208 1.563
SO2Cl2 Sulfuryl chloride 3 A1 408 222 -186 1.842
SO2Cl2 Sulfuryl chloride 4 A1 218 96 -122 2.268
SO2Cl2 Sulfuryl chloride 5 A2 282 144 -138 1.964
SO2Cl2 Sulfuryl chloride 6 B1 586 350 -236 1.675
SO2Cl2 Sulfuryl chloride 7 B1 388 191 -197 2.029
SO2Cl2 Sulfuryl chloride 8 B2 1434 1099 -335 1.305
SO2Cl2 Sulfuryl chloride 9 B2 362 202 -160 1.791
OClO Chlorine dioxide 2 A1 448 212 -236 2.110
OClO Chlorine dioxide 3 B2 1110 536 -575 2.073
NH2OH hydroxylamine 9 A" 386 182 -204 2.126
AlF3 Aluminum trifluoride 2 A2" 297 234 -63 1.267
AlF3 Aluminum trifluoride 2 A2" 297 234 -63 1.267
AlF3 Aluminum trifluoride 2 A2" 297 234 -63 1.267
AlF3 Aluminum trifluoride 2 A2" 297 234 -63 1.267
AlF3 Aluminum trifluoride 4 E' 263 216 -47 1.215
AlF3 Aluminum trifluoride 4 E' 263 216 -47 1.215
AlF3 Aluminum trifluoride 4 E' 263 216 -47 1.215
AlF3 Aluminum trifluoride 4 E' 263 216 -47 1.215
AsF5 Arsenic pentafluoride 1 A1' 734 581 -153 1.263
AsF5 Arsenic pentafluoride 4 A2" 400 315 -85 1.271
AsF5 Arsenic pentafluoride 5 E' 811 662 -149 1.225
AsF5 Arsenic pentafluoride 6 E' 372 281 -91 1.324
AsF5 Arsenic pentafluoride 7 E' 123 84 -39 1.462
AsF5 Arsenic pentafluoride 8 E" 386 300 -86 1.286
BeF2 Beryllium fluoride 3 Πu 343 257 -86 1.334
S2Cl2 Disulfur dichloride 4 A 95 70 -25 1.354
PCl5 Phosphorus pentachloride 4 A2" 299 241 -58 1.239
PCl5 Phosphorus pentachloride 6 E' 273 216 -57 1.262
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.682
PCl5 Phosphorus pentachloride 8 E" 261 207 -54 1.263
O3 Ozone 2 A1 705 578 -127 1.220
BN boron nitride 1 Σ 1520 1991 470 0.764
BN boron nitride 1 Σ 1520 1991 470 0.764
BN boron nitride 1 Σ 1520 1991 470 0.764
BN boron nitride 1 Σ 1520 1991 470 0.764
CaOH Calcium monohydroxide 2 Σ 353 630 277 0.561
CaOH Calcium monohydroxide 3 Π 609 -215 -824 -2.833
P2 Phosphorus diatomic 1 Σg 781 598 -183 1.306
P2 Phosphorus diatomic 1 Σg 781 598 -183 1.306
P2 Phosphorus diatomic 1 Σg 781 598 -183 1.306
P2 Phosphorus diatomic 1 Σg 781 598 -183 1.306
NO+ nitric oxide cation 1 Σ 2377 1075 -1302 2.212
NO2 Nitrogen dioxide 2 A1 750 595 -155 1.261
NO2 Nitrogen dioxide 3 B2 1618 2062 444 0.785
H2CN H2CN 2 A1 1725 1398 -328 1.234
ClNO2 Nitryl chloride 2 A1 793 589 -203 1.345
ClNO2 Nitryl chloride 4 B1 652 448 -204 1.456
ClNO2 Nitryl chloride 6 B2 408 301 -107 1.357
P2H4 H2PPH2 7 A 169 139 -30 1.215
N2O3 Dinitrogen trioxide 2 A' 1652 1240 -412 1.332
N2O3 Dinitrogen trioxide 5 A' 627 522 -105 1.201
N2O3 Dinitrogen trioxide 6 A' 241 356 115 0.676
N2O3 Dinitrogen trioxide 7 A' 205 322 117 0.636
N2O3 Dinitrogen trioxide 8 A" 414 339 -75 1.223
N2O3 Dinitrogen trioxide 9 A" 63 207 144 0.305
NaK Sodium Potassium 1 Σ 124 246 122 0.504
FO Oxygen monofluoride 1 Σ 1053 1512 459 0.697
FO Oxygen monofluoride 1 Σ 1053 3615 2562 0.291
FO Oxygen monofluoride 1 Σ 1053 1512 459 0.697
FO Oxygen monofluoride 1 Σ 1053 3615 2562 0.291
C3 carbon trimer 1 Σg 1225 1009 -215 1.213
C3 carbon trimer 1 Σg 1225 1009 -215 1.213
C3 carbon trimer 1 Σg 1225 1009 -215 1.213
C3 carbon trimer 1 Σg 1225 1009 -215 1.213
C3 carbon trimer 3 Πu 63 184 121 0.344
C3 carbon trimer 3 Πu 63 184 121 0.344
C3 carbon trimer 3 Πu 63 184 121 0.344
C3 carbon trimer 3 Πu 63 184 121 0.344
C4 Carbon tetramer 3 Σu 1549 1285 -264 1.206
C4 Carbon tetramer 5 Πu 160 125 -35 1.282
AsP Arsenic monophosphide 1 Σ 604 472 -132 1.280
PS+ phosphorus monosulfide cation 1 Σ 845 629 -216 1.343
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1117 -406 1.364
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 289 -75 1.258
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 326 -97 1.297
NS+ nitrogen sulfide cation 1 Σ 1415 666 -749 2.123
F3PO Phosphoryl fluoride 3 A1 472 325 -147 1.450
F3PO Phosphoryl fluoride 4 E 991 795 -196 1.246
F3PO Phosphoryl fluoride 5 E 482 272 -210 1.769
F3PO Phosphoryl fluoride 6 E 336 205 -131 1.635
CuH Copper monohydride 1 Σ 1941 1474 -468 1.317
CuH Copper monohydride 1 Σ 1941 1474 -468 1.317
CuH Copper monohydride 1 Σ 1941 1474 -468 1.317
CuH Copper monohydride 1 Σ 1941 1474 -468 1.317
SO+ sulfur monoxide cation 1 Σ 1360 720 -640 1.888
GaH3 Gallium trihydride 3 E' 1933 1608 -325 1.202
GaH3 Gallium trihydride 4 E' 758 542 -216 1.398
HNO Nitrosyl hydride 3 A' 1501 1127 -374 1.331
MgH+ magnesium monohydride cation 1 Σ 1699 2136 437 0.795
PO Phosphorus monoxide 1 Σ 1233 730 -503 1.689
PO Phosphorus monoxide 1 Σ 1233 730 -503 1.689
ClONO2 Chlorine nitrate 7 A' 273 212 -62 1.291
ClONO2 Chlorine nitrate 8 A" 711 461 -250 1.541
ClONO2 Chlorine nitrate 9 A" 124 73 -51 1.696
GaCl3 Gallium trichloride 3 E' 464 331 -133 1.404
GaCl3 Gallium trichloride 4 E' 131 63 -68 2.073
H2S2 HSSH 4 A 417 287 -130 1.454
F3PO Phosphoryl fluoride 1 A1 1417 1092 -325 1.297
F3PO Phosphoryl fluoride 2 A1 873 653 -220 1.337
SF5Cl sulfur chloropentafluoride 5 B1 625 296 -329 2.110
SF5Cl sulfur chloropentafluoride 7 B2 505 201 -304 2.507
SF5Cl sulfur chloropentafluoride 9 E 579 342 -237 1.693
SF5Cl sulfur chloropentafluoride 10 E 441 264 -177 1.669
SF5Cl sulfur chloropentafluoride 11 E 397 165 -232 2.403
CaF Calcuium monofluoride 1 Σ 581 17 -564 34.659
GaF Gallium monofluoride 1 Σ 622 1003 381 0.620
PO+ phosphorus monoxide cation 1 Σ 1405 925 -480 1.519
ClONO2 Chlorine nitrate 6 A' 434 338 -96 1.285
SSO Disulfur monoxide 3 A' 380 306 -74 1.243
FO2 Dioxygen monofluoride 3 A' 376 273 -103 1.378
NH2- amino anion 1 A1 3122 2627 -495 1.189
NH2- amino anion 3 B2 3190 2736 -454 1.166
SF5Cl sulfur chloropentafluoride 2 A1 707 544 -163 1.300
SF5Cl sulfur chloropentafluoride 3 A1 602 405 -197 1.486
SF5Cl sulfur chloropentafluoride 4 A1 402 292 -110 1.378
SCN thiocyanato radical 1 Σ 1942 2919 977 0.665
ClOO chloroperoxy radical 1 A' 1443 1105 -338 1.306
ClOO chloroperoxy radical 2 A' 414 660 246 0.627
ClOO chloroperoxy radical 3 A' 201 357 155 0.565
PN Phosphorus mononitride 1 Σ 1337 764 -573 1.750
AlH4- Aluminum tetrahydride anion 3 T2 1628 2110 482 0.771
GeO Germanium monoxide 1 Σ 986 805 -180 1.224
OBrO OBrO 1 A1 799 603 -197 1.327
OBrO OBrO 2 A1 312 195 -117 1.599
OBrO OBrO 3 B2 849 543 -305 1.562
NCO isocyanato radical 2 Σ 1267 822 -445 1.541
GeH2 germylene 1 A1 1856 1117 -739 1.662
N2H2 trans-diazine 3 Ag 1529 1132 -397 1.351
F3- trifluoride anion 2 Σu 550 839 289 0.655
H2POH Phosphinous acid 9 A" 375 112 -264 3.364
AsN Arsenic mononitride 1 Σ 1069 536 -532 1.992
H3+ hydrogen trimer cation 2 E' 2521 1854 -667 1.360
Mg2 Magnesium diatomic 1 Σg 51 194 143 0.264
SF3 Sulfur trifluoride 5 A" 682 235 -447 2.901
HNB hydrogen nitrogen boron 3 Π 433 629 196 0.688
ZnCH2 Zinc methylene 4 B1 525 834 310 0.629
ZnCH2 Zinc methylene 6 B2 544 268 -276 2.031
H2OH2O water dimer 6 A' 311 464 153 0.670
H2OH2O water dimer 7 A' 143 277 134 0.516
H2OH2O water dimer 8 A' 103 236 133 0.436
H2OH2O water dimer 11 A" 108 289 181 0.373
Na2 Sodium diatomic 1 Σg 159 444 285 0.359
BrONO Bromine nitrite 1 A' 1723 1195 -529 1.443
ONONO Nitrosyl nitrite 1 A1 1740 1212 -528 1.435
ONONO Nitrosyl nitrite 5 A2 210 174 -36 1.207
ONONO Nitrosyl nitrite 6 B1 140 110 -30 1.278
ONONO Nitrosyl nitrite 7 B2 1697 1177 -520 1.442
ONONO Nitrosyl nitrite 9 B2 380 565 185 0.673
NNS Nitrogen sulfide 1 Σ 2048 1478 -570 1.386