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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
HCOOH Formic acid 7 A' 625 475 -150 1.316
CH3COOH Acetic acid 11 A' 657 443 -214 1.484
CH3COOH Acetic acid 18 A" 93 13 -80 6.962
CH3OH Methyl alcohol 1 A' 3681 3277 -404 1.123
CH3OH Methyl alcohol 1 A' 3681 3279 -402 1.123
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 12 A" 200 383 183 0.522
CH3OH Methyl alcohol 12 A" 200 381 181 0.525
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 811 -195 1.241
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 301 -81 1.268
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 239 -69 1.290
CH3SOCH3 Dimethyl sulfoxide 21 A" 933 776 -157 1.202
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 521 -174 1.333
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.351
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
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
CH2N4 1H-Tetrazole 12 A" 906 723 -183 1.253
CH2N4 1H-Tetrazole 15 A" 578 461 -117 1.254
C4H4N2 Pyridazine 13 A2 421 295 -126 1.425
C4H4N2 Pyridazine 16 B1 370 283 -87 1.306
C4H4N2 1,3-Diazine 11 A2 398 327 -71 1.216
C4H4N2 1,3-Diazine 16 B1 347 282 -65 1.231
C4H4N2 Pyrazine 7 Au 350 258 -92 1.358
C4H4N2 Pyrazine 24 B3u 418 339 -79 1.232
C2H2N4 sym-tetrazine 5 Au 335 148 -187 2.271
C2H2N4 sym-tetrazine 18 B3u 254 -130 -384 -1.960
CH2NN diazomethane 9 B2 420 327 -93 1.284
C2H5F fluoroethane 18 A" 243 192 -51 1.266
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
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
HOCN cyanic acid 5 A' 460 364 -96 1.262
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
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
C4H6O2 2,3-Butanedione 30 Bu 250 165 -85 1.516
CH2CO Ketene 6 B1 528 419 -109 1.259
CH2CO Ketene 9 B2 433 358 -75 1.210
OCS Carbonyl sulfide 3 Π 520 400 -120 1.299
C3H6O Oxetane 8 A1 908 743 -165 1.222
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
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
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
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
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
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
CF2 Difluoromethylene 2 A1 667 544 -123 1.226
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
CF3 Trifluoromethyl radical 2 A1 701 548 -153 1.279
CF3 Trifluoromethyl radical 4 E 509 399 -110 1.275
C4H9N Cyclobutylamine 20 A' 448 345 -103 1.299
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
HOCO Hydrocarboxyl radical 5 A' 620 498 -122 1.246
COHCl Formyl chloride 6 A" 932 771 -161 1.209
CH2OH Hydroxymethyl radical 9 A 234 497 263 0.471
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
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
C2Cl2+ dichloroacetylene cation 5 Πu 233 151 -82 1.547
HClO4 perchloric acid 2 A' 1307 838 -469 1.560
HClO4 perchloric acid 3 A' 1180 701 -479 1.682
HClO4 perchloric acid 4 A' 1038 594 -444 1.748
HClO4 perchloric acid 5 A' 711 411 -300 1.729
HClO4 perchloric acid 6 A' 569 194 -375 2.926
HClO4 perchloric acid 7 A' 548 179 -369 3.065
HClO4 perchloric acid 8 A' 405 134 -271 3.024
HClO4 perchloric acid 9 A" 1242 697 -545 1.783
HClO4 perchloric acid 10 A" 576 185 -391 3.110
HClO4 perchloric acid 11 A" 408 141 -267 2.886
HClO4 perchloric acid 12 A" 191 -87 -278 -2.198
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
SiO2 silicon dioxide 3 Πu 273 127 -146 2.146
BF3 Borane, trifluoro- 2 A2" 691 558 -133 1.238
BF3+ boron trifluoride cation 3 E' 1662 1027 -635 1.619
BF3+ boron trifluoride cation 4 E' 411 252 -159 1.634
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
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
NH3+ ammonia cation 2 A2" 903 654 -250 1.382
H2SO4 Sulfuric acid 3 A 1136 849 -287 1.339
H2SO4 Sulfuric acid 4 A 831 567 -265 1.467
H2SO4 Sulfuric acid 5 A 548 310 -238 1.768
H2SO4 Sulfuric acid 6 A 422 231 -191 1.828
H2SO4 Sulfuric acid 7 A 379 144 -234 2.625
H2SO4 Sulfuric acid 8 A 224 130 -94 1.719
H2SO4 Sulfuric acid 10 B 1452 1136 -316 1.278
H2SO4 Sulfuric acid 11 B 1157 952 -205 1.215
H2SO4 Sulfuric acid 12 B 882 627 -255 1.406
H2SO4 Sulfuric acid 13 B 558 306 -252 1.825
H2SO4 Sulfuric acid 14 B 506 254 -252 1.995
H2SO4 Sulfuric acid 15 B 288 204 -84 1.412
NaF sodium fluoride 1 Σ 536 783 248 0.684
MgH2 magnesium dihydride 2 Σu 1572 2088 516 0.753
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
SOCl2 thionyl chloride 1 A' 1251 1029 -222 1.215
SOCl2 thionyl chloride 3 A' 344 261 -83 1.316
SOCl2 thionyl chloride 4 A' 194 115 -79 1.690
SOCl2 thionyl chloride 6 A" 284 222 -62 1.277
PCl3 Phosphorus trichloride 4 E 198 150 -48 1.319
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
HN3 hydrogen azide 5 A' 534 395 -140 1.354
HN3 hydrogen azide 6 A" 607 438 -169 1.387
F2SO Thionyl Fluoride 1 A' 1335 987 -348 1.352
F2SO Thionyl Fluoride 3 A' 530 337 -193 1.573
F2SO Thionyl Fluoride 4 A' 378 219 -158 1.722
F2SO Thionyl Fluoride 6 A" 393 259 -134 1.516
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
NF3 Nitrogen trifluoride 2 A1 647 525 -122 1.233
NF3 Nitrogen trifluoride 4 E 492 372 -120 1.322
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
SF4 Sulfur tetrafluoride 3 A1 532 340 -192 1.567
SF4 Sulfur tetrafluoride 4 A1 228 38 -190 6.038
SF4 Sulfur tetrafluoride 9 B2 475 318 -157 1.492
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
AsF5 Arsenic pentafluoride 1 A1' 734 570 -164 1.287
AsF5 Arsenic pentafluoride 2 A1' 644 517 -127 1.245
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
AsF5 Arsenic pentafluoride 7 E' 123 24 -99 5.218
AsF5 Arsenic pentafluoride 8 E" 386 275 -111 1.406
BeF2 Beryllium fluoride 3 Πu 343 256 -87 1.340
BrF3 Bromine trifluoride 1 A1 675 533 -142 1.267
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
HSO3F Fluorosulfonic acid 6 A 823 580 -243 1.419
HSO3F Fluorosulfonic acid 7 A 562 299 -263 1.880
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
FNO3 Fluorine nitrate 6 A' 455 374 -81 1.215
FNO3 Fluorine nitrate 7 A' 303 201 -102 1.506
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
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
ClF3 Chlorine trifluoride 6 B2 442 260 -182 1.698
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
ZnCN Zinc monocyanide 2 Σ 418 699 281 0.598
ZnCN Zinc monocyanide 3 Π 212 530 318 0.400
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
NCl3 nitrogen trichloride 2 A1 349 287 -62 1.215
NCl3 nitrogen trichloride 4 E 257 198 -59 1.300
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
SiCl4 Silane, tetrachloro- 2 E 150 119 -31 1.257
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
O3 Ozone 2 A1 705 549 -156 1.283
H3BO3 Boric acid 4 A" 666 535 -132 1.246
H3BO3 Boric acid 9 E' 432 339 -93 1.276
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
N2O5 Dinitrogen pentoxide 12 B 614 493 -121 1.246
NO+ nitric oxide cation 1 Σ 2377 1712 -664 1.388
NO2 Nitrogen dioxide 2 A1 750 559 -191 1.342
N2O4 Dinitrogen tetroxide 2 Ag 807 665 -142 1.214
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
N2O3 Dinitrogen trioxide 4 A' 773 640 -133 1.208
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.455
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
NaK Sodium Potassium 1 Σ 124 242 118 0.513
C3 carbon trimer 3 Πu 63 -55 -119 -1.150
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
NaLi lithium sodium 1 Σ 257 372 116 0.689
S3 Sulfur trimer 2 A1 281 224 -57 1.254
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
P2H4 H2PPH2 7 A 169 87 -82 1.945
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
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
KrF2 Krypton difluoride 1 Σg 449 363 -86 1.237
KrF2 Krypton difluoride 3 Πu 235 157 -79 1.502
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
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
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
CaF Calcuium monofluoride 1 Σ 581 453 -128 1.283
SO+ sulfur monoxide cation 1 Σ 1360 1080 -280 1.259
GeF2 Germanium difluoride 3 B2 663 536 -127 1.237
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
PO+ phosphorus monoxide cation 1 Σ 1405 1166 -239 1.205
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
NH2F monofluoroamine 1 A' 3269 2841 -428 1.151
ClOO chloroperoxy radical 3 A' 201 331 130 0.608
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
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
Na2 Sodium diatomic 1 Σg 159 423 264 0.376
F3- trifluoride anion 2 Σu 550 862 312 0.638
H2POH Phosphinous acid 9 A" 375 164 -212 2.295
H3+ hydrogen trimer cation 2 E' 2521 1787 -735 1.411
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
Al2 Aluminum diatomic 1 Σg 286 435 150 0.656
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
ONONO Nitrosyl nitrite 6 B1 140 106 -34 1.324
ONONO Nitrosyl nitrite 9 B2 380 555 175 0.685