return to home page

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 mPW1PW91/STO-3G
Calculated values were scaled by 0.8789.

Species Name mode Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 2 A1 1675 1345 -330 1.246
CCl4 Carbon tetrachloride 2 E 217 179 -38 1.214
C3H4O2 β–Propiolactone 13 A' 513 420 -93 1.221
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.692
HCOOH Formic acid 7 A' 625 498 -127 1.255
CH3COOH Acetic acid 11 A' 657 462 -195 1.422
CH3COOH Acetic acid 18 A" 93 57 -36 1.646
CH3OH Methyl alcohol 12 A" 200 359 159 0.557
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
CH3OH Methyl alcohol 12 A" 200 359 159 0.557
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
CH3SOCH3 Dimethyl sulfoxide 7 A' 1102 910 -192 1.210
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 808 -198 1.245
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 298 -84 1.280
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 247 -61 1.245
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 559 -136 1.243
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 243 -90 1.370
C2H6O2S Dimethyl sulfone 5 A1 1121 881 -240 1.272
C2H6O2S Dimethyl sulfone 6 A1 1013 734 -279 1.380
C2H6O2S Dimethyl sulfone 7 A1 703 540 -163 1.302
C2H6O2S Dimethyl sulfone 8 A1 496 263 -233 1.884
C2H6O2S Dimethyl sulfone 9 A1 294 202 -92 1.452
C2H6O2S Dimethyl sulfone 13 A2 326 183 -143 1.783
C2H6O2S Dimethyl sulfone 17 B1 1269 936 -333 1.356
C2H6O2S Dimethyl sulfone 18 B1 986 779 -207 1.266
C2H6O2S Dimethyl sulfone 19 B1 396 252 -144 1.570
C2H6O2S Dimethyl sulfone 20 B1 262 97 -165 2.708
C2H6O2S Dimethyl sulfone 25 B2 958 796 -162 1.204
C2H6O2S Dimethyl sulfone 26 B2 771 527 -244 1.463
C2H6O2S Dimethyl sulfone 27 B2 465 253 -212 1.838
HCN+ hydrogen cyanide cation 3 Π 760 628 -132 1.209
CH3CH2Cl Ethyl chloride 18 A" 251 207 -44 1.210
CH2F2 Methane, difluoro- 4 A1 529 437 -91 1.209
HNCO Isocyanic acid 5 A' 577 439 -138 1.315
HNCO Isocyanic acid 6 A" 656 466 -190 1.407
CHBr3 bromoform 6 E 155 122 -33 1.267
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 211 -42 1.201
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.443
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.445
CH3CHClCH3 Propane, 2-chloro- 15 A' 253 211 -42 1.201
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.443
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.445
CH3COCl Acetyl Chloride 10 A' 348 287 -61 1.214
CH3COCl Acetyl Chloride 15 A" 166 116 -50 1.432
CH3CHF2 Ethane, 1,1-difluoro- 11 A' 468 388 -80 1.205
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 440 -110 1.249
CCl2O Phosgene 4 B1 580 462 -118 1.255
CHF2Cl difluorochloromethane 6 A' 413 339 -74 1.217
CHF2Cl difluorochloromethane 9 A" 366 289 -77 1.266
CHF3 Methane, trifluoro- 3 A1 700 561 -139 1.249
CHF3 Methane, trifluoro- 6 E 507 392 -115 1.293
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.465
CF3Br Bromotrifluoromethane 2 A1 760 626 -134 1.214
CF3Br Bromotrifluoromethane 5 E 547 431 -116 1.269
CF3Br Bromotrifluoromethane 6 E 306 248 -58 1.234
CFCl3 Trichloromonofluoromethane 3 A1 350 283 -67 1.236
CFCl3 Trichloromonofluoromethane 6 E 241 194 -47 1.243
CF2Cl2 difluorodichloromethane 3 A1 458 376 -82 1.219
CF2Cl2 difluorodichloromethane 4 A1 262 201 -61 1.303
CF2Cl2 difluorodichloromethane 5 A2 322 250 -72 1.289
CF2Cl2 difluorodichloromethane 7 B1 437 359 -78 1.216
CF2Cl2 difluorodichloromethane 9 B2 446 350 -96 1.275
CF3Cl Methane, chlorotrifluoro- 2 A1 781 648 -133 1.206
CF3Cl Methane, chlorotrifluoro- 3 A1 476 375 -101 1.270
CF3Cl Methane, chlorotrifluoro- 5 E 563 437 -126 1.288
CF3Cl Methane, chlorotrifluoro- 6 E 350 261 -89 1.341
CF4 Carbon tetrafluoride 2 E 435 319 -116 1.362
CF4 Carbon tetrafluoride 4 T2 631 476 -155 1.326
C3F8 perfluoropropane 5 A1 665 536 -129 1.241
C3F8 perfluoropropane 6 A1 547 426 -121 1.284
C3F8 perfluoropropane 7 A1 383 287 -96 1.334
C3F8 perfluoropropane 8 A1 318 233 -85 1.366
C3F8 perfluoropropane 9 A1 151 94 -57 1.606
C3F8 perfluoropropane 11 A2 537 442 -95 1.214
C3F8 perfluoropropane 12 A2 347 264 -83 1.312
C3F8 perfluoropropane 13 A2 276 149 -127 1.853
C3F8 perfluoropropane 17 B1 618 495 -123 1.249
C3F8 perfluoropropane 18 B1 461 351 -110 1.312
C3F8 perfluoropropane 19 B1 219 135 -84 1.626
C3F8 perfluoropropane 23 B2 1008 839 -169 1.201
C3F8 perfluoropropane 24 B2 731 580 -151 1.261
C3F8 perfluoropropane 25 B2 537 414 -123 1.297
C3F8 perfluoropropane 26 B2 337 250 -87 1.348
C3F8 perfluoropropane 27 B2 276 184 -92 1.500
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 483 -149 1.308
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 311 -84 1.270
CHOCH(CH3)CH3 Propanal, 2-methyl- 31 A" 351 287 -64 1.221
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 186 -41 1.219
CH2ClCHClCH3 Propane, 1,2-dichloro- 25 A 250 203 -47 1.234
CH2ClCHClCH3 Propane, 1,2-dichloro- 26 A 203 169 -34 1.203
CH2ClCHClCH3 Propane, 1,2-dichloro- 27 A 108 89 -19 1.220
CHClCCl2 Trichloroethylene 8 A' 277 231 -46 1.201
CHClCCl2 Trichloroethylene 9 A' 178 138 -40 1.294
CH3COOCH3 methyl acetate 16 A' 429 357 -72 1.203
CH3COOCH3 methyl acetate 17 A' 303 243 -60 1.249
CH3COOCH3 methyl acetate 24 A" 607 489 -118 1.241
CH3COOCH3 methyl acetate 25 A" 187 155 -32 1.206
CH3COOCH3 methyl acetate 26 A" 136 97 -39 1.397
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.522
C6H5NO2 Nitrobenzene 13 A1 399 318 -81 1.253
C6H5NO2 Nitrobenzene 22 B1 675 544 -131 1.240
C6H5NO2 Nitrobenzene 24 B1 180 148 -32 1.220
C6H5NO2 Nitrobenzene 35 B2 531 430 -101 1.235
C6H5NO2 Nitrobenzene 36 B2 265 163 -102 1.630
C6H5CHO benzaldehyde 25 A' 224 172 -52 1.304
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.403
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 84 -34 1.411
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 91 -32 1.357
CH2ClCH2Cl Ethane, 1,2-dichloro- 18 Bu 222 184 -38 1.205
C3H3N acrylonitrile 15 A" 362 301 -61 1.201
C3H6O 2-Propen-1-ol 22 A 377 290 -87 1.299
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.413
CH3OCHO methyl formate 12 A' 318 264 -54 1.204
CH3OCHO methyl formate 16 A" 1032 843 -189 1.224
CH3OCHO methyl formate 18 A" 130 89 -41 1.459
C5H12 Pentane 23 A2 131 99 -32 1.325
C3H2N2 Malononitrile 6 A1 167 128 -39 1.302
C4H5N Pyrrole 16 B1 475 392 -83 1.211
C4H4N2 Succinonitrile 17 Bg 387 321 -66 1.205
C6H12 Cyclohexane 32 Eu 248 201 -47 1.234
C5H11N Piperidine 45 A" 254 209 -45 1.218
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 128 -65 1.510
CH2C(CH3)CH3 1-Propene, 2-methyl- 21 B1 196 152 -44 1.287
C2F4 Tetrafluoroethylene 3 Ag 394 316 -78 1.246
C2F4 Tetrafluoroethylene 4 Au 190 158 -32 1.206
C2F4 Tetrafluoroethylene 6 B1u 558 445 -113 1.253
C2F4 Tetrafluoroethylene 7 B2g 508 368 -140 1.380
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.404
CH3CH2CHO Propanal 15 A' 271 210 -61 1.293
CH3CH2CHO Propanal 24 A" 135 85 -50 1.594
C4H8O2 1,4-Dioxane 10 Ag 424 351 -73 1.209
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.436
CO2 Carbon dioxide 3 Πu 667 442 -225 1.509
C2Cl4 Tetrachloroethylene 3 Ag 237 194 -43 1.224
C2Cl4 Tetrachloroethylene 4 Au 110 88 -22 1.244
C2Cl4 Tetrachloroethylene 9 B2u 176 140 -36 1.253
C5H8 Cyclopentene 15 A' 904 752 -152 1.202
C5H8 Cyclopentene 18 A' 254 48 -206 5.237
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 137 -36 1.260
CHClCHCl Ethene, 1,2-dichloro-, (E)- 12 Bu 250 199 -51 1.255
C4H8 cyclobutane 6 A1 199 88 -111 2.249
C3H4N2 1H-Pyrazole 21 A" 516 389 -127 1.325
C3H4N2 1H-Imidazole 21 A" 539 426 -113 1.266
C2H3N3 1H-1,2,4-Triazole 14 A" 990 790 -200 1.253
C2H3N3 1H-1,2,4-Triazole 18 A" 640 419 -221 1.529
CH2N4 1H-Tetrazole 12 A" 906 747 -159 1.213
CH2N4 1H-Tetrazole 15 A" 578 431 -147 1.340
C2H4O3 trioxolane124 21 B 193 90 -103 2.136
C4H4N2 Pyridazine 13 A2 421 321 -100 1.311
C2H2N4 sym-tetrazine 5 Au 335 239 -96 1.404
C2H2N4 sym-tetrazine 13 B2u 883 706 -177 1.251
C2H2N4 sym-tetrazine 18 B3u 254 198 -56 1.283
N2H4 Hydrazine 7 A 377 308 -69 1.224
CH2NN diazomethane 9 B2 420 316 -104 1.331
C2H5F fluoroethane 18 A" 243 189 -54 1.287
COFCl Carbonic chloride fluoride 4 A' 501 408 -93 1.229
COFCl Carbonic chloride fluoride 5 A' 415 326 -89 1.274
COFCl Carbonic chloride fluoride 6 A" 667 511 -156 1.304
CF2O Carbonic difluoride 3 A1 584 442 -142 1.321
CF2O Carbonic difluoride 4 B1 774 564 -210 1.373
CF2O Carbonic difluoride 6 B2 626 481 -145 1.302
CF3CN Acetonitrile, trifluoro- 2 A1 1227 997 -230 1.230
CF3CN Acetonitrile, trifluoro- 4 A1 522 404 -118 1.291
CF3CN Acetonitrile, trifluoro- 7 E 463 363 -100 1.276
CF3CN Acetonitrile, trifluoro- 8 E 196 143 -53 1.368
NH2CN cyanamide 5 A' 408 585 177 0.698
NH2CN cyanamide 6 A' 487 399 -88 1.221
NH2CN cyanamide 9 A" 435 351 -84 1.240
HOCN cyanic acid 5 A' 460 364 -96 1.265
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 475 -131 1.275
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 122 -103 1.840
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 427 -113 1.263
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 288 -77 1.266
C4H6O2 2,3-Butanedione 9 Ag 614 464 -150 1.323
C4H6O2 2,3-Butanedione 10 Ag 369 296 -73 1.246
C4H6O2 2,3-Butanedione 16 Au 48 26 -22 1.837
C4H6O2 2,3-Butanedione 21 Bg 240 62 -178 3.888
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.421
CH2CO Ketene 6 B1 528 416 -112 1.268
OCS Carbonyl sulfide 3 Π 520 403 -117 1.291
C3H6O Oxetane 12 A2 986 788 -198 1.251
C3O2 Carbon suboxide 5 Πg 573 460 -113 1.245
C3O2 Carbon suboxide 7 Πu 61 116 55 0.526
C6H4F2 1,4-difluorobenzene 19 B2u 1633 1359 -274 1.202
CH3COF Acetyl fluoride 9 A' 598 494 -104 1.210
CH3COF Acetyl fluoride 10 A' 420 345 -75 1.216
CH3COF Acetyl fluoride 15 A" 123 73 -50 1.683
CBr4 Carbon tetrabromide 2 E 122 96 -26 1.268
CBr4 Carbon tetrabromide 4 T2 182 150 -32 1.217
CH2CHCHClCH3 1-Butene, 3-chloro- 29 A 245 204 -41 1.203
C5H8 1,4-Pentadiene 15 A 421 336 -85 1.253
C5H8 1,4-Pentadiene 16 A 137 264 127 0.519
C5H8 1,4-Pentadiene 17 A 102 67 -35 1.529
C6H10 1,5-Hexadiene 14 Ag 351 237 -114 1.483
C6H10 1,5-Hexadiene 20 Au 649 531 -118 1.223
C6H10 1,5-Hexadiene 29 Bg 264 135 -129 1.952
COBr2 Carbonic dibromide 4 B1 757 453 -304 1.670
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.518
CH3NO3 Methyl nitrate 10 A' 657 518 -139 1.270
CH3NO3 Methyl nitrate 11 A' 578 436 -142 1.326
CH3NO3 Methyl nitrate 12 A' 340 273 -67 1.244
CH3NO3 Methyl nitrate 16 A" 758 499 -259 1.520
CH3ONO Methyl nitrite 15 A" 186 146 -40 1.273
CH3SSCH3 Disulfide, dimethyl 13 A 117 78 -39 1.504
C6H8 1,4-Cyclohexadiene 19 B1u 108 85 -23 1.271
CO+ carbon monoxide cation 1 Σ 2214 1805 -409 1.227
CO+ carbon monoxide cation 1 Σ 2214 1805 -409 1.227
CO+ carbon monoxide cation 1 Σ 2214 1805 -409 1.227
CO+ carbon monoxide cation 1 Σ 2214 1805 -409 1.227
CH2D2 methane-d2 6 B1 3013 2332 -681 1.292
CH2D2 methane-d2 8 B2 2234 3142 908 0.711
C2F2 difluoroacetylene 4 Πg 270 109 -161 2.473
C4H2N2 Fumaronitrile 18 Bu 148 119 -29 1.240
C6H8 1,3,5-Hexatriene, (E)- 35 Bu 590 487 -103 1.212
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 132 -38 1.283
C4N2 2-Butynedinitrile 3 Σg 692 547 -145 1.265
CaO Calcium monoxide 1 Σ 732 493 -239 1.486
GeO2 Germanium dioxide 2 Σu 1062 777 -285 1.366
GeO2 Germanium dioxide 3 Πu 196 107 -88 1.821
LiOH lithium hydroxide 3 Π 257 651 394 0.394
SiF2 Silicon difluoride 2 A1 278 229 -50 1.216
GeH3CH3 methyl germane 6 A2 157 124 -33 1.266
FCN Cyanogen fluoride 3 Π 451 371 -80 1.214
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 328 -128 1.390
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.440
Si2H6 disilane 4 A1u 131 89 -42 1.479
CCl2 dichloromethylene 2 A1 335 273 -62 1.227
CH3OCH2CN Methoxyacetonitrile 13 A' 586 486 -100 1.206
CH3OCH2CN Methoxyacetonitrile 15 A' 243 155 -88 1.571
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.391
C2H5 Ethyl radical 9 A' 528 389 -139 1.357
C6H5O phenoxy radical 6 A1 1397 1130 -267 1.237
C6H5O phenoxy radical 30 B2 446 363 -83 1.230
C2H Ethynyl radical 3 Π 372 542 171 0.685
CH3OO methylperoxy radical 12 A" 170 111 -59 1.532
CF2 Difluoromethylene 2 A1 667 555 -112 1.202
CF3 Trifluoromethyl radical 2 A1 701 539 -162 1.300
CF3 Trifluoromethyl radical 4 E 509 399 -109 1.274
C4H9N Cyclobutylamine 21 A' 174 99 -75 1.763
C4H9N Cyclobutylamine 36 A" 240 198 -42 1.210
SF6 Sulfur Hexafluoride 1 A1g 774 566 -207 1.366
SF6 Sulfur Hexafluoride 4 T1u 616 350 -266 1.760
SF6 Sulfur Hexafluoride 5 T2g 525 291 -234 1.805
SF6 Sulfur Hexafluoride 6 T2u 347 203 -144 1.711
CH2OH Hydroxymethyl radical 9 A 234 475 241 0.492
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 835 -301 1.360
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 139 -125 1.905
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 87 -271 4.120
SO2F2 Sulfuryl fluoride 1 A1 1269 830 -439 1.529
SO2F2 Sulfuryl fluoride 2 A1 848 608 -240 1.394
SO2F2 Sulfuryl fluoride 3 A1 544 257 -287 2.114
SO2F2 Sulfuryl fluoride 4 A1 385 187 -198 2.057
SO2F2 Sulfuryl fluoride 5 A2 388 188 -200 2.068
SO2F2 Sulfuryl fluoride 6 B1 885 649 -236 1.364
SO2F2 Sulfuryl fluoride 7 B1 539 242 -297 2.228
SO2F2 Sulfuryl fluoride 8 B2 1502 943 -559 1.593
SO2F2 Sulfuryl fluoride 9 B2 553 273 -280 2.025
C3H3 Propargyl radical 6 B1 687 530 -157 1.297
OH- hydroxide anion 1 Σ 3738 2522 -1216 1.482
OH Hydroxyl radical 1 Σ 3738 3222 -516 1.160
CCl+ carbon monochloride cation 1 Σ 1175 939 -236 1.251
CHOCHCHCH3 2-Butenal 18 A' 230 178 -52 1.289
C4H6 Methylenecyclopropane 17 B1 360 288 -72 1.251
SeO2 Selenium dioxide 1 A1 922 731 -191 1.262
SeO2 Selenium dioxide 2 A1 373 286 -86 1.302
SeO2 Selenium dioxide 3 B2 966 746 -219 1.294
SO2 Sulfur dioxide 1 A1 1151 897 -254 1.284
SO2 Sulfur dioxide 2 A1 518 367 -151 1.410
SO2 Sulfur dioxide 3 B2 1362 954 -408 1.428
SO3 Sulfur trioxide 1 A1' 1065 708 -357 1.503
SO3 Sulfur trioxide 2 A2" 498 158 -340 3.153
SO3 Sulfur trioxide 3 E' 1391 913 -478 1.524
SO3 Sulfur trioxide 4 E' 530 252 -278 2.105
C2Cl2+ dichloroacetylene cation 5 Πu 233 155 -78 1.507
HClO4 perchloric acid 2 A' 1307 908 -399 1.439
HClO4 perchloric acid 3 A' 1180 596 -584 1.981
HClO4 perchloric acid 4 A' 1038 526 -512 1.972
HClO4 perchloric acid 5 A' 711 405 -306 1.756
HClO4 perchloric acid 6 A' 569 175 -394 3.258
HClO4 perchloric acid 7 A' 548 168 -380 3.271
HClO4 perchloric acid 8 A' 405 136 -269 2.986
HClO4 perchloric acid 9 A" 1242 597 -645 2.081
HClO4 perchloric acid 10 A" 576 178 -398 3.235
HClO4 perchloric acid 11 A" 408 137 -271 2.970
HClO4 perchloric acid 12 A" 191 -84 -275 -2.264
ClFO3 Perchloryl fluoride 1 A1 1061 535 -526 1.982
ClFO3 Perchloryl fluoride 2 A1 715 427 -288 1.676
ClFO3 Perchloryl fluoride 3 A1 549 168 -381 3.266
ClFO3 Perchloryl fluoride 4 E 1315 608 -707 2.164
ClFO3 Perchloryl fluoride 5 E 589 177 -412 3.333
ClFO3 Perchloryl fluoride 6 E 405 132 -273 3.058
SiO2 silicon dioxide 2 Σu 1416 1164 -252 1.216
SiO2 silicon dioxide 3 Πu 273 104 -169 2.624
BF3 Borane, trifluoro- 2 A2" 691 563 -128 1.228
BF3+ boron trifluoride cation 3 E' 1662 509 -1153 3.267
BF3+ boron trifluoride cation 4 E' 411 -502 -913 -0.820
NaH sodium hydride 1 Σ 1172 1795 623 0.653
NaH sodium hydride 1 Σ 1172 1795 623 0.653
NaH sodium hydride 1 Σ 1172 1795 623 0.653
NaH sodium hydride 1 Σ 1172 1795 623 0.653
PF5 Phosphorus pentafluoride 1 A1' 816 609 -207 1.340
PF5 Phosphorus pentafluoride 4 A2" 575 378 -197 1.522
PF5 Phosphorus pentafluoride 5 E' 1024 821 -203 1.247
PF5 Phosphorus pentafluoride 6 E' 533 343 -190 1.553
PF5 Phosphorus pentafluoride 7 E' 174 83 -91 2.109
PF5 Phosphorus pentafluoride 8 E" 520 331 -189 1.571
HF Hydrogen fluoride 1 Σ 4138 3498 -641 1.183
NH3+ ammonia cation 2 A2" 903 638 -265 1.416
H2SO4 Sulfuric acid 3 A 1136 800 -335 1.419
H2SO4 Sulfuric acid 4 A 831 584 -247 1.423
H2SO4 Sulfuric acid 5 A 548 265 -284 2.072
H2SO4 Sulfuric acid 6 A 422 236 -186 1.787
H2SO4 Sulfuric acid 7 A 379 173 -205 2.183
H2SO4 Sulfuric acid 8 A 224 142 -82 1.577
H2SO4 Sulfuric acid 10 B 1452 1170 -282 1.241
H2SO4 Sulfuric acid 11 B 1157 900 -257 1.286
H2SO4 Sulfuric acid 12 B 882 624 -258 1.413
H2SO4 Sulfuric acid 13 B 558 260 -298 2.144
H2SO4 Sulfuric acid 14 B 506 248 -258 2.042
H2SO4 Sulfuric acid 15 B 288 211 -77 1.365
MgH2 magnesium dihydride 2 Σu 1572 2095 523 0.750
HNO3 Nitric acid 6 A' 647 472 -175 1.371
HNO3 Nitric acid 7 A' 579 385 -194 1.503
HNO3 Nitric acid 8 A" 762 501 -261 1.520
SOCl2 thionyl chloride 1 A' 1251 1026 -225 1.219
SOCl2 thionyl chloride 3 A' 344 271 -73 1.269
SOCl2 thionyl chloride 4 A' 194 124 -70 1.570
SOCl2 thionyl chloride 6 A" 284 226 -58 1.258
PCl3 Phosphorus trichloride 4 E 198 158 -40 1.253
H2O2 Hydrogen peroxide 4 A 371 141 -230 2.629
CuCl Copper monochloride 1 Σ 418 923 506 0.452
HN3 hydrogen azide 5 A' 534 374 -160 1.427
HN3 hydrogen azide 6 A" 607 424 -183 1.433
F2SO Thionyl Fluoride 1 A' 1335 959 -376 1.392
F2SO Thionyl Fluoride 3 A' 530 344 -187 1.544
F2SO Thionyl Fluoride 4 A' 378 238 -140 1.586
F2SO Thionyl Fluoride 6 A" 393 263 -129 1.491
FOOF Perfluoroperoxide 2 A 630 944 314 0.667
FOOF Perfluoroperoxide 4 A 202 146 -56 1.380
FOOF Perfluoroperoxide 5 B 614 1117 503 0.550
GaF3 Gallium trifluoride 2 A2" 202 111 -91 1.820
GaF3 Gallium trifluoride 3 E' 745 369 -376 2.020
GaF3 Gallium trifluoride 4 E' 192 -289 -481 -0.664
NF3 Nitrogen trifluoride 2 A1 647 530 -117 1.221
NF3 Nitrogen trifluoride 4 E 492 386 -106 1.273
PF3 Phosphorus trifluoride 2 A1 487 370 -117 1.316
PF3 Phosphorus trifluoride 4 E 344 278 -66 1.239
SiF4 Silicon tetrafluoride 1 A1 800 618 -182 1.295
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.365
SiF4 Silicon tetrafluoride 4 T2 389 280 -109 1.388
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.420
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.420
AlF3 Aluminum trifluoride 4 E' 263 204 -59 1.292
AlF3 Aluminum trifluoride 4 E' 263 204 -59 1.292
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.420
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.420
AlF3 Aluminum trifluoride 4 E' 263 204 -59 1.292
AlF3 Aluminum trifluoride 4 E' 263 204 -59 1.292
AsF5 Arsenic pentafluoride 1 A1' 734 567 -167 1.294
AsF5 Arsenic pentafluoride 2 A1' 644 524 -120 1.229
AsF5 Arsenic pentafluoride 4 A2" 400 299 -101 1.339
AsF5 Arsenic pentafluoride 5 E' 811 625 -186 1.298
AsF5 Arsenic pentafluoride 6 E' 372 262 -110 1.417
AsF5 Arsenic pentafluoride 7 E' 123 61 -62 2.022
AsF5 Arsenic pentafluoride 8 E" 386 282 -104 1.367
BeF2 Beryllium fluoride 3 Πu 343 253 -90 1.355
BrF3 Bromine trifluoride 4 B1 242 162 -80 1.491
HSO3F Fluorosulfonic acid 2 A 1486 1147 -339 1.296
HSO3F Fluorosulfonic acid 3 A 1243 921 -322 1.350
HSO3F Fluorosulfonic acid 4 A 1150 816 -334 1.410
HSO3F Fluorosulfonic acid 5 A 896 640 -256 1.401
HSO3F Fluorosulfonic acid 6 A 823 593 -230 1.388
HSO3F Fluorosulfonic acid 7 A 562 261 -301 2.153
HSO3F Fluorosulfonic acid 8 A 551 258 -293 2.137
HSO3F Fluorosulfonic acid 9 A 518 246 -272 2.105
HSO3F Fluorosulfonic acid 10 A 409 231 -178 1.770
HSO3F Fluorosulfonic acid 11 A 390 178 -212 2.190
HSO3F Fluorosulfonic acid 12 A 266 163 -103 1.632
FNO Nitrosyl fluoride 1 A' 1844 1476 -368 1.249
FNO3 Fluorine nitrate 7 A' 303 223 -80 1.358
FNO3 Fluorine nitrate 8 A" 709 467 -242 1.519
FNO3 Fluorine nitrate 9 A" 152 121 -31 1.255
ClF3 Chlorine trifluoride 1 A1 752 567 -185 1.325
ClF3 Chlorine trifluoride 3 A1 328 267 -61 1.229
ClF3 Chlorine trifluoride 4 B1 328 186 -142 1.760
ClF3 Chlorine trifluoride 6 B2 442 308 -134 1.433
SO2Cl2 Sulfuryl chloride 1 A1 1205 845 -360 1.426
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.452
SO2Cl2 Sulfuryl chloride 3 A1 408 241 -167 1.693
SO2Cl2 Sulfuryl chloride 4 A1 218 111 -107 1.964
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.809
SO2Cl2 Sulfuryl chloride 6 B1 586 407 -179 1.439
SO2Cl2 Sulfuryl chloride 7 B1 388 213 -175 1.818
SO2Cl2 Sulfuryl chloride 8 B2 1434 948 -486 1.512
SO2Cl2 Sulfuryl chloride 9 B2 362 212 -150 1.710
NH2OH hydroxylamine 9 A" 386 207 -179 1.861
N2O Nitrous oxide 3 Π 589 393 -196 1.499
NCl3 nitrogen trichloride 4 E 257 212 -45 1.211
Cl3PO Phosphoryl chloride 1 A1 1322 1072 -250 1.233
Cl3PO Phosphoryl chloride 3 A1 266 188 -78 1.412
Cl3PO Phosphoryl chloride 4 E 590 491 -99 1.202
Cl3PO Phosphoryl chloride 5 E 333 225 -108 1.479
Cl3PO Phosphoryl chloride 6 E 187 130 -57 1.444
SiCl4 Silane, tetrachloro- 2 E 150 122 -28 1.227
SiCl4 Silane, tetrachloro- 4 T2 221 182 -39 1.212
PCl5 Phosphorus pentachloride 2 A1' 370 303 -67 1.219
PCl5 Phosphorus pentachloride 4 A2" 299 235 -64 1.273
PCl5 Phosphorus pentachloride 6 E' 273 211 -62 1.296
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.706
PCl5 Phosphorus pentachloride 8 E" 261 200 -61 1.306
O3 Ozone 2 A1 705 556 -149 1.267
H3BO3 Boric acid 4 A" 666 543 -124 1.228
H3BO3 Boric acid 9 E' 432 357 -75 1.210
OClO Chlorine dioxide 1 A1 946 662 -283 1.428
OClO Chlorine dioxide 2 A1 448 221 -227 2.025
OClO Chlorine dioxide 3 B2 1110 641 -469 1.731
NO+ nitric oxide cation 1 Σ 2377 1817 -560 1.308
NO2 Nitrogen dioxide 2 A1 750 560 -190 1.339
N2O4 Dinitrogen tetroxide 2 Ag 807 665 -142 1.213
N2O4 Dinitrogen tetroxide 4 Au 82 68 -14 1.205
N2O4 Dinitrogen tetroxide 6 B1u 755 552 -204 1.369
N2O4 Dinitrogen tetroxide 7 B2g 657 467 -190 1.408
N2O4 Dinitrogen tetroxide 9 B2u 265 86 -179 3.071
N2O4 Dinitrogen tetroxide 11 B3g 480 374 -106 1.285
N2O4 Dinitrogen tetroxide 12 B3u 425 283 -142 1.500
N2O3 Dinitrogen trioxide 7 A' 205 170 -35 1.209
N2O3 Dinitrogen trioxide 9 A" 63 114 51 0.555
NaK Sodium Potassium 1 Σ 124 242 117 0.514
Li2O dilithium oxide 3 Πu 112 172 61 0.647
C3 carbon trimer 3 Πu 63 153 90 0.413
C3 carbon trimer 3 Πu 63 153 90 0.413
C3 carbon trimer 3 Πu 63 153 90 0.413
C3 carbon trimer 3 Πu 63 153 90 0.413
CaOH Calcium monohydroxide 2 Σ 353 583 230 0.605
CaOH Calcium monohydroxide 3 Π 609 -223 -832 -2.736
C4 Carbon tetramer 4 Πg 323 201 -122 1.604
C4 Carbon tetramer 5 Πu 160 118 -42 1.361
NaO sodium monoxide 1 Σ 492 711 219 0.692
ClNO2 Nitryl chloride 2 A1 793 635 -158 1.248
ClNO2 Nitryl chloride 4 B1 652 465 -187 1.402
ClNO2 Nitryl chloride 6 B2 408 315 -93 1.295
P2H4 H2PPH2 7 A 169 111 -58 1.523
GaCl3 Gallium trichloride 2 A2" 143 111 -32 1.289
GaCl3 Gallium trichloride 3 E' 464 328 -136 1.416
GaCl3 Gallium trichloride 4 E' 131 -30 -161 -4.425
H2S2 HSSH 4 A 417 300 -117 1.390
F3PO Phosphoryl fluoride 1 A1 1417 1055 -362 1.344
F3PO Phosphoryl fluoride 2 A1 873 641 -232 1.361
F3PO Phosphoryl fluoride 3 A1 472 306 -166 1.541
F3PO Phosphoryl fluoride 4 E 991 773 -218 1.282
F3PO Phosphoryl fluoride 5 E 482 266 -216 1.813
F3PO Phosphoryl fluoride 6 E 336 199 -137 1.693
CuF Copper monofluoride 1 Σ 623 893 271 0.697
CuH Copper monohydride 1 Σ 1941 1536 -405 1.264
CuH Copper monohydride 1 Σ 1941 1536 -405 1.264
CuH Copper monohydride 1 Σ 1941 1536 -405 1.264
CuH Copper monohydride 1 Σ 1941 1536 -405 1.264
NH2- amino anion 1 A1 3122 2570 -552 1.215
NH2- amino anion 3 B2 3190 2674 -517 1.193
KrF2 Krypton difluoride 1 Σg 449 348 -101 1.291
KrF2 Krypton difluoride 3 Πu 235 151 -84 1.556
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1202 -321 1.267
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 291 -73 1.252
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 325 -98 1.303
SF5Cl sulfur chloropentafluoride 2 A1 707 560 -147 1.263
SF5Cl sulfur chloropentafluoride 3 A1 602 393 -209 1.531
SF5Cl sulfur chloropentafluoride 4 A1 402 285 -117 1.410
SF5Cl sulfur chloropentafluoride 5 B1 625 292 -333 2.138
SF5Cl sulfur chloropentafluoride 7 B2 505 198 -307 2.556
SF5Cl sulfur chloropentafluoride 9 E 579 336 -243 1.721
SF5Cl sulfur chloropentafluoride 10 E 441 258 -183 1.707
SF5Cl sulfur chloropentafluoride 11 E 397 158 -239 2.506
AlF2Cl Aluminum chloride difluoride 3 A1 250 199 -51 1.257
AlF2Cl Aluminum chloride difluoride 4 B1 260 202 -58 1.286
CaF Calcuium monofluoride 1 Σ 581 409 -173 1.422
SO+ sulfur monoxide cation 1 Σ 1360 1052 -308 1.292
HOClO Chlorous acid 3 A 978 718 -261 1.363
GaF Gallium monofluoride 1 Σ 622 1025 403 0.607
DF Hydrofluoric acid-d 1 Σ 2998 2536 -462 1.182
ClONO2 Chlorine nitrate 6 A' 434 354 -80 1.225
ClONO2 Chlorine nitrate 7 A' 273 197 -77 1.389
ClONO2 Chlorine nitrate 8 A" 711 475 -236 1.496
ClONO2 Chlorine nitrate 9 A" 124 89 -35 1.392
FO2 Dioxygen monofluoride 1 A' 1487 1181 -306 1.259
FO2 Dioxygen monofluoride 2 A' 579 1016 437 0.570
ClOO chloroperoxy radical 3 A' 201 320 119 0.629
PN+ phosphorus nitride cation 1 Σ 1200 911 -289 1.317
AlH4- Aluminum tetrahydride anion 3 T2 1628 2046 418 0.796
SSO Disulfur monoxide 1 A' 1166 922 -245 1.266
SSO Disulfur monoxide 3 A' 380 296 -84 1.284
OBrO OBrO 1 A1 799 622 -178 1.286
OBrO OBrO 2 A1 312 206 -106 1.514
OBrO OBrO 3 B2 849 588 -261 1.444
NCO isocyanato radical 1 Σ 1921 1499 -422 1.282
NCO isocyanato radical 3 Π 535 410 -125 1.306
GeH2 germylene 1 A1 1856 1092 -764 1.699
H2OH2O water dimer 3 A' 3601 3164 -437 1.138
H2OH2O water dimer 6 A' 311 557 246 0.558
H2OH2O water dimer 7 A' 143 349 206 0.410
H2OH2O water dimer 8 A' 103 296 193 0.347
H2OH2O water dimer 10 A" 523 835 312 0.627
H2OH2O water dimer 11 A" 108 340 232 0.317
Na2 Sodium diatomic 1 Σg 159 431 271 0.370
F3- trifluoride anion 2 Σu 550 812 262 0.678
H2POH Phosphinous acid 9 A" 375 148 -227 2.539
H3+ hydrogen trimer cation 2 E' 2521 1787 -735 1.411
Mg2 Magnesium diatomic 1 Σg 51 135 83 0.380
Mg2 Magnesium diatomic 1 Σg 51 135 83 0.380
Mg2 Magnesium diatomic 1 Σg 51 135 83 0.380
Mg2 Magnesium diatomic 1 Σg 51 135 83 0.380
SF3 Sulfur trifluoride 5 A" 682 514 -168 1.326
Al2 Aluminum diatomic 1 Σg 286 458 172 0.624
ZnCH2 Zinc methylene 3 A1 514 771 257 0.666
ZnCH2 Zinc methylene 4 B1 525 237 -288 2.212
ZnCH2 Zinc methylene 6 B2 544 800 256 0.680
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.250
ONONO Nitrosyl nitrite 9 B2 380 581 201 0.654