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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 LSDA/STO-3G
Calculated values were scaled by 0.8955.

Species Name mode Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 2 E 217 174 -43 1.244
C3H4O2 β–Propiolactone 13 A' 513 412 -101 1.244
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
CH3CONH2 Acetamide 16 A 625 520 -105 1.201
CH3CONH2 Acetamide 19 A 427 354 -73 1.206
CH3COOH Acetic acid 11 A' 657 443 -214 1.484
CH3COOH Acetic acid 18 A" 93 13 -80 6.962
CH3CCl3 Ethane, 1,1,1-trichloro- 11 E 351 291 -60 1.206
CH3CCl3 Ethane, 1,1,1-trichloro- 12 E 239 196 -43 1.218
HCOOH Formic acid 7 A' 625 475 -150 1.316
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.351
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 521 -174 1.333
CH3SOCH3 Dimethyl sulfoxide 21 A" 933 776 -157 1.202
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 239 -69 1.290
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 301 -81 1.268
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 811 -195 1.241
CH3OH Methyl alcohol 12 A" 200 383 183 0.522
CH3OH Methyl alcohol 12 A" 200 381 181 0.525
CH3OH Methyl alcohol 12 A" 200 383 183 0.522
CH3OH Methyl alcohol 12 A" 200 381 181 0.525
CH3OH Methyl alcohol 1 A' 3681 3277 -404 1.123
CH3OH Methyl alcohol 1 A' 3681 3279 -402 1.123
CH3OH Methyl alcohol 1 A' 3681 3277 -404 1.123
CH3OH Methyl alcohol 1 A' 3681 3279 -402 1.123
HNCO Isocyanic acid 5 A' 577 446 -131 1.294
HNCO Isocyanic acid 6 A" 656 469 -187 1.399
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 195 -81 1.418
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 194 -82 1.423
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 195 -81 1.418
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 194 -82 1.423
CH3COCl Acetyl Chloride 10 A' 348 287 -61 1.214
CH3COCl Acetyl Chloride 15 A" 166 106 -60 1.561
CH3CHF2 Ethane, 1,1-difluoro- 11 A' 468 388 -80 1.206
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 448 -102 1.226
CCl2O Phosgene 4 B1 580 463 -117 1.253
CHF2Cl difluorochloromethane 4 A' 812 662 -151 1.227
CHF2Cl difluorochloromethane 6 A' 413 335 -78 1.233
CHF2Cl difluorochloromethane 9 A" 366 281 -84 1.300
CHF3 Methane, trifluoro- 3 A1 700 568 -132 1.232
CHF3 Methane, trifluoro- 6 E 507 391 -116 1.296
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.468
CBr2F2 Methane, dibromodifluoro- 4 A1 168 138 -30 1.221
CBr2F2 Methane, dibromodifluoro- 5 A2 281 233 -48 1.204
CBr2F2 Methane, dibromodifluoro- 8 B2 831 684 -147 1.216
CBrCl3 Methane, bromotrichloro- 6 E 193 159 -34 1.210
CF3Br Bromotrifluoromethane 2 A1 760 627 -133 1.211
CF3Br Bromotrifluoromethane 5 E 547 435 -112 1.257
CF3Br Bromotrifluoromethane 6 E 306 243 -63 1.260
CFCl3 Trichloromonofluoromethane 3 A1 350 280 -70 1.251
CFCl3 Trichloromonofluoromethane 6 E 241 189 -52 1.278
CF2Cl2 difluorodichloromethane 3 A1 458 376 -82 1.218
CF2Cl2 difluorodichloromethane 4 A1 262 194 -68 1.352
CF2Cl2 difluorodichloromethane 5 A2 322 245 -77 1.315
CF2Cl2 difluorodichloromethane 6 B1 902 748 -154 1.206
CF2Cl2 difluorodichloromethane 7 B1 437 358 -79 1.220
CF2Cl2 difluorodichloromethane 9 B2 446 348 -98 1.283
CF3Cl Methane, chlorotrifluoro- 2 A1 781 645 -136 1.210
CF3Cl Methane, chlorotrifluoro- 3 A1 476 369 -107 1.291
CF3Cl Methane, chlorotrifluoro- 5 E 563 440 -123 1.278
CF3Cl Methane, chlorotrifluoro- 6 E 350 253 -97 1.382
CF4 Carbon tetrafluoride 2 E 435 315 -120 1.382
CF4 Carbon tetrafluoride 4 T2 631 480 -151 1.314
C3F8 perfluoropropane 5 A1 665 538 -127 1.237
C3F8 perfluoropropane 6 A1 547 428 -119 1.277
C3F8 perfluoropropane 7 A1 383 281 -102 1.365
C3F8 perfluoropropane 8 A1 318 222 -96 1.429
C3F8 perfluoropropane 9 A1 151 81 -70 1.863
C3F8 perfluoropropane 11 A2 537 442 -95 1.215
C3F8 perfluoropropane 12 A2 347 254 -93 1.364
C3F8 perfluoropropane 13 A2 276 136 -140 2.033
C3F8 perfluoropropane 17 B1 618 491 -127 1.259
C3F8 perfluoropropane 18 B1 461 345 -116 1.336
C3F8 perfluoropropane 19 B1 219 122 -97 1.798
C3F8 perfluoropropane 22 B2 1210 984 -226 1.230
C3F8 perfluoropropane 23 B2 1008 810 -197 1.243
C3F8 perfluoropropane 24 B2 731 585 -146 1.250
C3F8 perfluoropropane 25 B2 537 412 -125 1.304
C3F8 perfluoropropane 26 B2 337 238 -99 1.416
C3F8 perfluoropropane 27 B2 276 171 -105 1.616
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 481 -151 1.314
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 306 -89 1.289
CHOCH(CH3)CH3 Propanal, 2-methyl- 31 A" 351 279 -72 1.256
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 202 -48 1.236
CH2ClCHClCH3 Propane, 1,2-dichloro- 26 A 203 165 -38 1.233
CHClCCl2 Trichloroethylene 8 A' 277 229 -48 1.212
CHClCCl2 Trichloroethylene 9 A' 178 133 -45 1.339
CHClCCl2 Trichloroethylene 12 A" 215 178 -37 1.207
C6H5NO2 Nitrobenzene 6 A1 1348 1120 -228 1.204
C6H5NO2 Nitrobenzene 11 A1 851 704 -147 1.209
C6H5NO2 Nitrobenzene 13 A1 399 305 -94 1.309
C6H5NO2 Nitrobenzene 22 B1 675 543 -132 1.242
C6H5NO2 Nitrobenzene 24 B1 180 141 -39 1.275
C6H5NO2 Nitrobenzene 35 B2 531 430 -101 1.235
C6H5NO2 Nitrobenzene 36 B2 265 129 -136 2.061
C6H5CHO benzaldehyde 25 A' 224 155 -69 1.450
C6H4O2 parabenzoquinone 22 B2u 408 338 -70 1.206
C6H4O2 parabenzoquinone 27 B3g 476 392 -84 1.215
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.407
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 88 -30 1.334
CH2BrCH2Br Ethane, 1,2-dibromo- 18 Bu 193 160 -33 1.207
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 91 -32 1.356
CH2ClCH2Cl Ethane, 1,2-dichloro- 18 Bu 222 177 -45 1.254
C3H3N acrylonitrile 15 A" 362 293 -69 1.236
C3H6O 2-Propen-1-ol 1 A 3675 3272 -403 1.123
C3H6O 2-Propen-1-ol 22 A 377 279 -98 1.353
C3H6O 2-Propen-1-ol 24 A 188 82 -106 2.290
C2H2O2 Ethanedial 6 Au 801 658 -143 1.217
C2H2O2 Ethanedial 12 Bu 339 267 -72 1.270
C5H12 Pentane 23 A2 131 105 -26 1.246
C3H2N2 Malononitrile 6 A1 167 125 -42 1.339
C4H4N2 Succinonitrile 17 Bg 387 317 -70 1.222
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 139 -54 1.386
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 161 -35 1.215
C2F4 Tetrafluoroethylene 3 Ag 394 319 -75 1.234
C2F4 Tetrafluoroethylene 4 Au 190 149 -41 1.277
C2F4 Tetrafluoroethylene 6 B1u 558 453 -105 1.231
C2F4 Tetrafluoroethylene 7 B2g 508 344 -164 1.475
C2F4 Tetrafluoroethylene 9 B2u 218 152 -66 1.430
CH3CH2CHO Propanal 15 A' 271 201 -70 1.347
CH3CH2CHO Propanal 24 A" 135 70 -65 1.942
C4H8O2 1,4-Dioxane 19 Au 288 206 -82 1.395
CO2 Carbon dioxide 3 Πu 667 442 -225 1.511
C2Cl4 Tetrachloroethylene 3 Ag 237 189 -48 1.251
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.260
C2Cl4 Tetrachloroethylene 9 B2u 176 135 -41 1.302
C5H8 Cyclopentene 15 A' 904 753 -151 1.201
C5H8 Cyclopentene 18 A' 254 68 -186 3.716
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 133 -40 1.300
CHClCHCl Ethene, 1,2-dichloro-, (E)- 12 Bu 250 194 -56 1.290
C4H8 cyclobutane 6 A1 199 101 -98 1.975
C3H3NO Isoxazole 7 A' 1373 1120 -253 1.226
C2H3N3 1H-1,2,4-Triazole 14 A" 990 771 -219 1.284
C2H3N3 1H-1,2,4-Triazole 15 A" 885 715 -170 1.237
C2H3N3 1H-1,2,4-Triazole 18 A" 640 459 -181 1.396
C4H4N2 1,3-Diazine 11 A2 398 327 -71 1.216
C4H4N2 1,3-Diazine 16 B1 347 282 -65 1.231
C4H4N2 Pyridazine 13 A2 421 295 -126 1.425
C4H4N2 Pyridazine 16 B1 370 283 -87 1.306
C4H4N2 Pyrazine 24 B3u 418 339 -79 1.232
CH2N4 1H-Tetrazole 12 A" 906 723 -183 1.253
CH2N4 1H-Tetrazole 15 A" 578 461 -117 1.254
C4H4N2 Pyrazine 7 Au 350 258 -92 1.358
CF2O Carbonic difluoride 3 A1 584 448 -136 1.304
CF2O Carbonic difluoride 4 B1 774 567 -207 1.365
CF2O Carbonic difluoride 6 B2 626 479 -147 1.308
CF3CN Acetonitrile, trifluoro- 2 A1 1227 975 -252 1.259
CF3CN Acetonitrile, trifluoro- 4 A1 522 397 -125 1.316
CF3CN Acetonitrile, trifluoro- 6 E 618 515 -103 1.201
CF3CN Acetonitrile, trifluoro- 7 E 463 355 -108 1.303
CF3CN Acetonitrile, trifluoro- 8 E 196 124 -72 1.579
C2H2N4 sym-tetrazine 5 Au 335 148 -187 2.271
C2H2N4 sym-tetrazine 18 B3u 254 -130 -384 -1.960
C4H6O2 2,3-Butanedione 9 Ag 614 454 -160 1.351
C4H6O2 2,3-Butanedione 10 Ag 369 289 -80 1.278
C4H6O2 2,3-Butanedione 13 Au 1111 900 -211 1.234
C4H6O2 2,3-Butanedione 16 Au 48 -76 -124 -0.633
C4H6O2 2,3-Butanedione 21 Bg 240 -71 -311 -3.397
COFCl Carbonic chloride fluoride 4 A' 501 404 -97 1.239
COFCl Carbonic chloride fluoride 5 A' 415 326 -89 1.273
COFCl Carbonic chloride fluoride 6 A" 667 512 -155 1.303
C2H5F fluoroethane 18 A" 243 192 -51 1.266
CH2NN diazomethane 9 B2 420 327 -93 1.284
C4H6O2 2,3-Butanedione 30 Bu 250 165 -85 1.516
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 477 -129 1.269
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 120 -105 1.874
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 429 -111 1.259
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 282 -83 1.296
OCS Carbonyl sulfide 3 Π 520 400 -120 1.299
C3H6O Oxetane 12 A2 986 783 -203 1.259
C3H6O Oxetane 21 B2 1458 1212 -246 1.203
C3O2 Carbon suboxide 5 Πg 573 443 -130 1.293
C3O2 Carbon suboxide 6 Πu 550 453 -97 1.214
C3O2 Carbon suboxide 7 Πu 61 119 58 0.513
HOCN cyanic acid 5 A' 460 364 -96 1.262
CH2CO Ketene 6 B1 528 419 -109 1.259
CH2CO Ketene 9 B2 433 358 -75 1.210
C3H6O Oxetane 8 A1 908 743 -165 1.222
CH3COF Acetyl fluoride 9 A' 598 493 -105 1.213
CH3COF Acetyl fluoride 10 A' 420 344 -76 1.221
CH3COF Acetyl fluoride 15 A" 123 62 -61 1.986
C6H10 1,5-Hexadiene 14 Ag 351 244 -107 1.441
C6H10 1,5-Hexadiene 20 Au 649 527 -122 1.232
C6H10 1,5-Hexadiene 29 Bg 264 153 -111 1.728
CH2CHCHClCH3 1-Butene, 3-chloro- 28 A 283 236 -47 1.202
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 204 -41 1.203
C5H8 1,4-Pentadiene 15 A 421 334 -87 1.259
C5H8 1,4-Pentadiene 16 A 137 261 124 0.526
C5H8 1,4-Pentadiene 17 A 102 69 -33 1.473
COBr2 Carbonic dibromide 4 B1 757 458 -299 1.653
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.530
CH3NO3 Methyl nitrate 10 A' 657 518 -139 1.269
CH3NO3 Methyl nitrate 11 A' 578 433 -145 1.334
CH3NO3 Methyl nitrate 12 A' 340 273 -67 1.244
CH3NO3 Methyl nitrate 16 A" 758 503 -255 1.507
CH3SSCH3 Disulfide, dimethyl 13 A 117 81 -36 1.442
C6H8 1,4-Cyclohexadiene 19 B1u 108 86 -22 1.256
CO+ carbon monoxide cation 1 Σ 2214 1779 -435 1.245
CO+ carbon monoxide cation 1 Σ 2214 1779 -435 1.245
CO+ carbon monoxide cation 1 Σ 2214 1779 -435 1.245
CO+ carbon monoxide cation 1 Σ 2214 1779 -435 1.245
CH2D2 methane-d2 6 B1 3013 2334 -679 1.291
CH2D2 methane-d2 8 B2 2234 3147 913 0.710
C4H2N2 Fumaronitrile 18 Bu 148 117 -31 1.264
C6H8 1,3,5-Hexatriene, (E)- 35 Bu 590 482 -108 1.224
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 129 -41 1.317
CDCl3 trichloromethane-d 6 E 262 216 -46 1.215
C4N2 2-Butynedinitrile 3 Σg 692 558 -134 1.239
CaO Calcium monoxide 1 Σ 732 544 -188 1.345
GeO2 Germanium dioxide 2 Σu 1062 758 -303 1.400
GeO2 Germanium dioxide 3 Πu 196 115 -81 1.704
LiOH lithium hydroxide 3 Π 257 665 408 0.386
SiF2 Silicon difluoride 2 A1 278 226 -52 1.231
GeH3CH3 methyl germane 5 A1 602 479 -123 1.257
GeH3CH3 methyl germane 6 A2 157 113 -44 1.386
FCN Cyanogen fluoride 3 Π 451 375 -76 1.202
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 322 -134 1.416
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 322 -134 1.416
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 322 -134 1.416
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 322 -134 1.416
Si2H6 disilane 4 A1u 131 87 -44 1.503
CCl2 dichloromethylene 2 A1 335 265 -71 1.267
CF2 Difluoromethylene 2 A1 667 544 -123 1.226
CF3 Trifluoromethyl radical 2 A1 701 548 -153 1.279
CF3 Trifluoromethyl radical 4 E 509 399 -110 1.275
C2H5 Ethyl radical 9 A' 528 366 -162 1.444
CH3OO methylperoxy radical 8 A' 482 392 -90 1.228
CH3OO methylperoxy radical 12 A" 170 84 -86 2.016
C4H9N Cyclobutylamine 21 A' 174 27 -147 6.333
SF6 Sulfur Hexafluoride 1 A1g 774 567 -207 1.365
SF6 Sulfur Hexafluoride 4 T1u 616 341 -275 1.806
SF6 Sulfur Hexafluoride 5 T2g 525 283 -242 1.855
SF6 Sulfur Hexafluoride 6 T2u 347 198 -149 1.750
CH3 Methyl radical 2 A2" 606 180 -427 3.375
CH3 Methyl radical 2 A2" 606 180 -427 3.375
CH3 Methyl radical 2 A2" 606 180 -427 3.375
CH3 Methyl radical 2 A2" 606 180 -427 3.375
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 843 -293 1.347
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 160 -104 1.655
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 96 -262 3.730
C4H9N Cyclobutylamine 20 A' 448 345 -103 1.299
HOCO Hydrocarboxyl radical 5 A' 620 498 -122 1.246
CH2OH Hydroxymethyl radical 9 A 234 497 263 0.471
COHCl Formyl chloride 6 A" 932 771 -161 1.209
SO2F2 Sulfuryl fluoride 1 A1 1269 874 -395 1.452
SO2F2 Sulfuryl fluoride 2 A1 848 602 -246 1.408
SO2F2 Sulfuryl fluoride 3 A1 544 252 -292 2.161
SO2F2 Sulfuryl fluoride 4 A1 385 173 -212 2.219
SO2F2 Sulfuryl fluoride 5 A2 388 183 -205 2.123
SO2F2 Sulfuryl fluoride 6 B1 885 656 -229 1.349
SO2F2 Sulfuryl fluoride 7 B1 539 249 -290 2.163
SO2F2 Sulfuryl fluoride 8 B2 1502 1013 -489 1.483
SO2F2 Sulfuryl fluoride 9 B2 553 272 -281 2.030
HO2 Hydroperoxy radical 1 A' 3436 2833 -603 1.213
OH- hydroxide anion 1 Σ 3738 2537 -1201 1.474
OH Hydroxyl radical 1 Σ 3738 3170 -568 1.179
OH+ hydoxyl cation 1 Σ 3113 2713 -400 1.148
NF2 Difluoroamino radical 2 A1 573 469 -104 1.222
CCl+ carbon monochloride cation 1 Σ 1175 919 -256 1.279
CHOCHCHCH3 2-Butenal 18 A' 230 173 -57 1.331
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.285
SeO2 Selenium dioxide 1 A1 922 729 -193 1.264
SeO2 Selenium dioxide 2 A1 373 278 -95 1.341
SeO2 Selenium dioxide 3 B2 966 735 -230 1.313
SO2 Sulfur dioxide 1 A1 1151 882 -269 1.305
SO2 Sulfur dioxide 2 A1 518 356 -162 1.453
SO2 Sulfur dioxide 3 B2 1362 927 -435 1.469
SO3 Sulfur trioxide 1 A1' 1065 722 -343 1.475
SO3 Sulfur trioxide 2 A2" 498 172 -326 2.890
SO3 Sulfur trioxide 3 E' 1391 926 -465 1.502
SO3 Sulfur trioxide 4 E' 530 257 -273 2.065
ClFO3 Perchloryl fluoride 1 A1 1061 599 -462 1.770
ClFO3 Perchloryl fluoride 2 A1 715 448 -267 1.594
ClFO3 Perchloryl fluoride 3 A1 549 178 -371 3.087
ClFO3 Perchloryl fluoride 4 E 1315 711 -604 1.849
ClFO3 Perchloryl fluoride 5 E 589 192 -397 3.074
ClFO3 Perchloryl fluoride 6 E 405 124 -281 3.273
BF3 Borane, trifluoro- 2 A2" 691 558 -133 1.238
HCl+ hydrogen chloride cation 1 Σ 2674 2242 -431 1.192
PF5 Phosphorus pentafluoride 1 A1' 816 613 -203 1.332
PF5 Phosphorus pentafluoride 4 A2" 575 368 -207 1.564
PF5 Phosphorus pentafluoride 5 E' 1024 820 -204 1.249
PF5 Phosphorus pentafluoride 6 E' 533 333 -200 1.600
PF5 Phosphorus pentafluoride 7 E' 174 58 -116 3.011
PF5 Phosphorus pentafluoride 8 E" 520 322 -198 1.614
HF Hydrogen fluoride 1 Σ 4138 3442 -696 1.202
NaF sodium fluoride 1 Σ 536 783 248 0.684
HNO3 Nitric acid 6 A' 647 470 -177 1.376
HNO3 Nitric acid 7 A' 579 344 -235 1.681
HNO3 Nitric acid 8 A" 762 524 -238 1.455
H2O2 Hydrogen peroxide 1 A 3599 3143 -456 1.145
H2O2 Hydrogen peroxide 4 A 371 185 -186 2.001
H2O2 Hydrogen peroxide 5 B 3608 3152 -456 1.145
N2 Nitrogen diatomic 1 Σg 2359 1937 -422 1.218
H2O Water 1 A1 3657 3207 -450 1.140
O2+ diatomic oxygen cation 1 Σg 1906 1526 -380 1.249
O2+ diatomic oxygen cation 1 Σg 1906 1526 -380 1.249
O2+ diatomic oxygen cation 1 Σg 1906 1526 -380 1.249
O2+ diatomic oxygen cation 1 Σg 1906 1526 -380 1.249
NH3+ ammonia cation 2 A2" 903 654 -250 1.382
NaH sodium hydride 1 Σ 1172 1805 633 0.649
NaH sodium hydride 1 Σ 1172 1805 633 0.649
NaH sodium hydride 1 Σ 1172 1805 633 0.649
NaH sodium hydride 1 Σ 1172 1805 633 0.649
SiO2 silicon dioxide 3 Πu 273 127 -146 2.146
C2Cl2+ dichloroacetylene cation 5 Πu 233 151 -82 1.547
NF3 Nitrogen trifluoride 2 A1 647 525 -122 1.233
NF3 Nitrogen trifluoride 4 E 492 372 -120 1.322
SiF4 Silicon tetrafluoride 1 A1 800 626 -174 1.278
SiF4 Silicon tetrafluoride 2 E 268 186 -82 1.443
SiF4 Silicon tetrafluoride 4 T2 389 271 -118 1.438
AlF3 Aluminum trifluoride 2 A2" 297 193 -104 1.540
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.344
PCl3 Phosphorus trichloride 4 E 198 150 -48 1.319
SOCl2 thionyl chloride 6 A" 284 222 -62 1.277
SOCl2 thionyl chloride 4 A' 194 115 -79 1.690
SOCl2 thionyl chloride 3 A' 344 261 -83 1.316
SOCl2 thionyl chloride 1 A' 1251 1029 -222 1.215
MgH2 magnesium dihydride 2 Σu 1572 2088 516 0.753
H2SO4 Sulfuric acid 15 B 288 204 -84 1.412
H2SO4 Sulfuric acid 14 B 506 254 -252 1.995
H2SO4 Sulfuric acid 13 B 558 306 -252 1.825
H2SO4 Sulfuric acid 12 B 882 627 -255 1.406
H2SO4 Sulfuric acid 11 B 1157 952 -205 1.215
H2SO4 Sulfuric acid 10 B 1452 1136 -316 1.278
H2SO4 Sulfuric acid 8 A 224 130 -94 1.719
H2SO4 Sulfuric acid 7 A 379 144 -234 2.625
H2SO4 Sulfuric acid 6 A 422 231 -191 1.828
H2SO4 Sulfuric acid 5 A 548 310 -238 1.768
H2SO4 Sulfuric acid 4 A 831 567 -265 1.467
H2SO4 Sulfuric acid 3 A 1136 849 -287 1.339
HClO4 perchloric acid 12 A" 191 -87 -278 -2.198
HSO3F Fluorosulfonic acid 8 A 551 258 -293 2.134
HSO3F Fluorosulfonic acid 9 A 518 251 -267 2.060
HSO3F Fluorosulfonic acid 10 A 409 240 -169 1.703
HSO3F Fluorosulfonic acid 11 A 390 159 -231 2.457
HSO3F Fluorosulfonic acid 12 A 266 153 -113 1.744
FNO Nitrosyl fluoride 1 A' 1844 1453 -391 1.269
HClO4 perchloric acid 11 A" 408 141 -267 2.886
HClO4 perchloric acid 10 A" 576 185 -391 3.110
HClO4 perchloric acid 9 A" 1242 697 -545 1.783
HClO4 perchloric acid 8 A' 405 134 -271 3.024
HClO4 perchloric acid 7 A' 548 179 -369 3.065
HClO4 perchloric acid 6 A' 569 194 -375 2.926
HClO4 perchloric acid 5 A' 711 411 -300 1.729
HClO4 perchloric acid 4 A' 1038 594 -444 1.748
HClO4 perchloric acid 3 A' 1180 701 -479 1.682
HClO4 perchloric acid 2 A' 1307 838 -469 1.560
F2SO Thionyl Fluoride 3 A' 530 337 -193 1.573
F2SO Thionyl Fluoride 1 A' 1335 987 -348 1.352
SF4 Sulfur tetrafluoride 3 A1 532 340 -192 1.567
SF4 Sulfur tetrafluoride 4 A1 228 38 -190 6.038
Cl2O Dichlorine monoxide 2 A1 296 243 -53 1.219
SO2Cl2 Sulfuryl chloride 1 A1 1205 873 -332 1.380
SO2Cl2 Sulfuryl chloride 2 A1 577 390 -187 1.480
SO2Cl2 Sulfuryl chloride 3 A1 408 237 -171 1.722
SO2Cl2 Sulfuryl chloride 4 A1 218 99 -119 2.204
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.808
SO2Cl2 Sulfuryl chloride 6 B1 586 410 -176 1.430
SO2Cl2 Sulfuryl chloride 7 B1 388 215 -173 1.801
SO2Cl2 Sulfuryl chloride 8 B2 1434 985 -449 1.456
SO2Cl2 Sulfuryl chloride 9 B2 362 206 -156 1.755
NH2OH hydroxylamine 1 A' 3650 3249 -401 1.123
NH2OH hydroxylamine 9 A" 386 199 -187 1.942
SF4 Sulfur tetrafluoride 9 B2 475 318 -157 1.492
HN3 hydrogen azide 6 A" 607 438 -169 1.387
HN3 hydrogen azide 5 A' 534 395 -140 1.354
AsF5 Arsenic pentafluoride 1 A1' 734 570 -164 1.287
AsF5 Arsenic pentafluoride 2 A1' 644 517 -127 1.245
N2O Nitrous oxide 3 Π 589 402 -187 1.466
S2Cl2 Disulfur dichloride 6 B 244 202 -42 1.210
SiHCl3 Trichlorosilane 6 E 176 147 -29 1.200
AsF5 Arsenic pentafluoride 3 A2" 787 653 -134 1.205
AsF5 Arsenic pentafluoride 4 A2" 400 292 -108 1.369
AsF5 Arsenic pentafluoride 5 E' 811 619 -192 1.310
AsF5 Arsenic pentafluoride 6 E' 372 252 -120 1.475
Cl3PO Phosphoryl chloride 1 A1 1322 1101 -221 1.200
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.459
Cl3PO Phosphoryl chloride 4 E 590 489 -101 1.206
Cl3PO Phosphoryl chloride 5 E 333 223 -110 1.491
Cl3PO Phosphoryl chloride 6 E 187 124 -63 1.507
AsF5 Arsenic pentafluoride 7 E' 123 24 -99 5.218
AsF5 Arsenic pentafluoride 8 E" 386 275 -111 1.406
SiCl4 Silane, tetrachloro- 4 T2 221 180 -41 1.225
PCl5 Phosphorus pentachloride 2 A1' 370 304 -66 1.216
PCl5 Phosphorus pentachloride 4 A2" 299 230 -69 1.302
PCl5 Phosphorus pentachloride 6 E' 273 206 -67 1.327
PCl5 Phosphorus pentachloride 7 E' 100 55 -45 1.809
PCl5 Phosphorus pentachloride 8 E" 261 194 -67 1.347
BeF2 Beryllium fluoride 3 Πu 343 256 -87 1.340
F2SO Thionyl Fluoride 4 A' 378 219 -158 1.722
BrF3 Bromine trifluoride 1 A1 675 533 -142 1.267
OClO Chlorine dioxide 1 A1 946 664 -282 1.425
OClO Chlorine dioxide 2 A1 448 226 -221 1.978
OClO Chlorine dioxide 3 B2 1110 607 -503 1.829
BrF3 Bromine trifluoride 4 B1 242 169 -73 1.430
BrF3 Bromine trifluoride 6 B2 350 277 -73 1.262
HSO3F Fluorosulfonic acid 1 A 3602 3196 -406 1.127
HSO3F Fluorosulfonic acid 2 A 1486 1106 -380 1.344
HSO3F Fluorosulfonic acid 3 A 1243 977 -266 1.272
HSO3F Fluorosulfonic acid 4 A 1150 862 -288 1.335
HSO3F Fluorosulfonic acid 5 A 896 644 -252 1.390
F2SO Thionyl Fluoride 6 A" 393 259 -134 1.516
NO+ nitric oxide cation 1 Σ 2377 1712 -664 1.388
HSO3F Fluorosulfonic acid 6 A 823 580 -243 1.419
HSO3F Fluorosulfonic acid 7 A 562 299 -263 1.880
BF3+ boron trifluoride cation 4 E' 411 252 -159 1.634
BF3+ boron trifluoride cation 3 E' 1662 1027 -635 1.619
FOOF Perfluoroperoxide 5 B 614 1062 448 0.578
GaF3 Gallium trifluoride 2 A2" 202 119 -83 1.694
GaF3 Gallium trifluoride 3 E' 745 359 -386 2.072
GaF3 Gallium trifluoride 4 E' 192 -267 -459 -0.718
PF3 Phosphorus trifluoride 2 A1 487 361 -126 1.350
PF3 Phosphorus trifluoride 4 E 344 267 -77 1.289
SF4 Sulfur tetrafluoride 1 A1 892 667 -224 1.336
BrF5 bromine pentafluoride 4 B1 312 190 -122 1.646
BrF5 bromine pentafluoride 5 B2 535 443 -92 1.208
BrF5 bromine pentafluoride 6 B2 281 167 -114 1.684
BrF5 bromine pentafluoride 8 E 415 255 -160 1.629
BrF5 bromine pentafluoride 9 E 237 147 -90 1.616
ClF3 Chlorine trifluoride 1 A1 752 560 -192 1.343
ClF3 Chlorine trifluoride 3 A1 328 199 -129 1.647
ClF3 Chlorine trifluoride 4 B1 328 206 -122 1.596
N2O3 Dinitrogen trioxide 4 A' 773 640 -133 1.208
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.455
ClF3 Chlorine trifluoride 6 B2 442 260 -182 1.698
ZnCN Zinc monocyanide 2 Σ 418 699 281 0.598
ZnCN Zinc monocyanide 3 Π 212 530 318 0.400
NaK Sodium Potassium 1 Σ 124 242 118 0.513
NCl3 nitrogen trichloride 2 A1 349 287 -62 1.215
NCl3 nitrogen trichloride 4 E 257 198 -59 1.300
PO2 Phosphorus dioxide 1 A1 1076 865 -211 1.243
PO2 Phosphorus dioxide 2 A1 397 327 -70 1.214
PO2 Phosphorus dioxide 3 B2 1328 877 -451 1.515
SiCl4 Silane, tetrachloro- 2 E 150 119 -31 1.257
O3 Ozone 2 A1 705 549 -156 1.283
NaLi lithium sodium 1 Σ 257 372 116 0.689
H3BO3 Boric acid 4 A" 666 535 -132 1.246
ClNO2 Nitryl chloride 2 A1 793 630 -163 1.258
ClNO2 Nitryl chloride 4 B1 652 466 -185 1.397
ClNO2 Nitryl chloride 6 B2 408 310 -98 1.318
H3BO3 Boric acid 9 E' 432 339 -93 1.276
N2O5 Dinitrogen pentoxide 12 B 614 493 -121 1.246
FNO3 Fluorine nitrate 6 A' 455 374 -81 1.215
FNO3 Fluorine nitrate 7 A' 303 201 -102 1.506
H2S2 HSSH 4 A 417 311 -106 1.342
F3PO Phosphoryl fluoride 1 A1 1417 1100 -317 1.288
F3PO Phosphoryl fluoride 2 A1 873 643 -230 1.357
F3PO Phosphoryl fluoride 3 A1 472 296 -176 1.593
F3PO Phosphoryl fluoride 4 E 991 773 -218 1.283
F3PO Phosphoryl fluoride 5 E 482 262 -220 1.840
F3PO Phosphoryl fluoride 6 E 336 190 -146 1.765
CuF Copper monofluoride 1 Σ 623 971 348 0.641
FNO3 Fluorine nitrate 8 A" 709 451 -258 1.570
BrF5 bromine pentafluoride 1 A1 683 508 -175 1.345
BrF5 bromine pentafluoride 2 A1 587 461 -126 1.274
BrF5 bromine pentafluoride 3 A1 369 255 -114 1.447
N2O4 Dinitrogen tetroxide 3 Ag 265 220 -45 1.204
N2O4 Dinitrogen tetroxide 4 Au 82 68 -14 1.202
N2O4 Dinitrogen tetroxide 6 B1u 755 551 -205 1.372
N2O4 Dinitrogen tetroxide 7 B2g 657 435 -222 1.509
N2O4 Dinitrogen tetroxide 9 B2u 265 23 -242 11.546
N2O4 Dinitrogen tetroxide 11 B3g 480 355 -125 1.353
N2O4 Dinitrogen tetroxide 12 B3u 425 256 -169 1.659
SCl2 Sulfur dichloride 2 A1 208 169 -39 1.228
SCl2 Sulfur dichloride 2 A1 208 169 -39 1.228
SCl2 Sulfur dichloride 2 A1 208 169 -39 1.228
SCl2 Sulfur dichloride 2 A1 208 169 -39 1.228
C3 carbon trimer 3 Πu 63 -55 -119 -1.150
NH Imidogen 1 Σ 3283 2855 -428 1.150
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1153 -370 1.321
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 277 -87 1.313
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 299 -124 1.416
NO2 Nitrogen dioxide 2 A1 750 559 -191 1.342
SF5Cl sulfur chloropentafluoride 10 E 441 251 -190 1.758
SF5Cl sulfur chloropentafluoride 11 E 397 151 -246 2.624
SF2 sulfur difluoride 2 A1 355 281 -74 1.264
AlF2Cl Aluminum chloride difluoride 3 A1 250 193 -57 1.295
AlF2Cl Aluminum chloride difluoride 4 B1 260 191 -69 1.360
SO+ sulfur monoxide cation 1 Σ 1360 1080 -280 1.259
N2O4 Dinitrogen tetroxide 2 Ag 807 665 -142 1.214
GaF Gallium monofluoride 1 Σ 622 1073 450 0.580
H3O+ hydronium 2 A1 954 733 -221 1.302
ZnH Zinc monohydride 1 Σ 1608 2130 523 0.755
HOF Hypofluorous acid 1 A' 3537 3103 -434 1.140
DF Hydrofluoric acid-d 1 Σ 2998 2496 -503 1.201
GaH3 Gallium trihydride 3 E' 1933 2497 564 0.774
DO Hydroxyl-d 1 Σ 2720 2308 -413 1.179
B2Cl4 Diboron tetrachloride 9 E 104 83 -21 1.252
GeH3 Germyl radical 2 A1 663 257 -406 2.584
GeH3 Germyl radical 4 E 857 611 -246 1.402
NH2- amino anion 1 A1 3122 2548 -574 1.225
NH2- amino anion 3 B2 3190 2664 -526 1.197
S3 Sulfur trimer 2 A1 281 224 -57 1.254
KrF2 Krypton difluoride 1 Σg 449 363 -86 1.237
KrF2 Krypton difluoride 3 Πu 235 157 -79 1.502
P2H4 H2PPH2 7 A 169 87 -82 1.945
SF5Cl sulfur chloropentafluoride 2 A1 707 567 -140 1.248
SF5Cl sulfur chloropentafluoride 3 A1 602 382 -220 1.577
SF5Cl sulfur chloropentafluoride 4 A1 402 275 -127 1.463
SF5Cl sulfur chloropentafluoride 5 B1 625 289 -336 2.163
SF5Cl sulfur chloropentafluoride 7 B2 505 194 -311 2.599
SF5Cl sulfur chloropentafluoride 9 E 579 331 -248 1.751
GeF2 Germanium difluoride 3 B2 663 536 -127 1.237
PO+ phosphorus monoxide cation 1 Σ 1405 1166 -239 1.205
B2H6 Diborane 14 B2u 368 265 -103 1.390
AlH4- Aluminum tetrahydride anion 3 T2 1628 2053 425 0.793
SSO Disulfur monoxide 1 A' 1166 913 -253 1.277
SSO Disulfur monoxide 3 A' 380 291 -89 1.307
ClONO2 Chlorine nitrate 6 A' 434 342 -92 1.269
ClONO2 Chlorine nitrate 7 A' 273 176 -97 1.551
ClONO2 Chlorine nitrate 8 A" 711 476 -235 1.494
FO2 Dioxygen monofluoride 3 A' 376 194 -182 1.934
Na2 Sodium diatomic 1 Σg 159 423 264 0.376
CaF Calcuium monofluoride 1 Σ 581 453 -128 1.283
Mg2 Magnesium diatomic 1 Σg 51 306 255 0.167
Mg2 Magnesium diatomic 1 Σg 51 306 255 0.167
Mg2 Magnesium diatomic 1 Σg 51 306 255 0.167
Mg2 Magnesium diatomic 1 Σg 51 306 255 0.167
NH2F monofluoroamine 1 A' 3269 2841 -428 1.151
ONONO Nitrosyl nitrite 6 B1 140 106 -34 1.324
ONONO Nitrosyl nitrite 9 B2 380 555 175 0.685
OBrO OBrO 1 A1 799 621 -179 1.288
OBrO OBrO 2 A1 312 200 -112 1.563
OBrO OBrO 3 B2 849 573 -276 1.481
NCO isocyanato radical 3 Π 535 411 -124 1.303
H2OH2O water dimer 1 A' 3735 3332 -403 1.121
H2OH2O water dimer 2 A' 3660 3245 -415 1.128
H2OH2O water dimer 3 A' 3601 3071 -530 1.172
H2OH2O water dimer 6 A' 311 639 328 0.487
H2OH2O water dimer 7 A' 143 428 285 0.334
H2OH2O water dimer 8 A' 103 331 228 0.311
H2OH2O water dimer 10 A" 523 972 449 0.538
H2OH2O water dimer 11 A" 108 367 259 0.294
ClOO chloroperoxy radical 3 A' 201 331 130 0.608
H3+ hydrogen trimer cation 2 E' 2521 1787 -735 1.411
ZnCH2 Zinc methylene 3 A1 514 862 349 0.596
ZnCH2 Zinc methylene 4 B1 525 259 -266 2.027
ZnCH2 Zinc methylene 6 B2 544 804 260 0.676
Al2 Aluminum diatomic 1 Σg 286 435 150 0.656
F3- trifluoride anion 2 Σu 550 862 312 0.638
H2POH Phosphinous acid 9 A" 375 164 -212 2.295