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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/LANL2DZ
Calculated values were scaled by 0.9631.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.696
CH3CONH2 Acetamide 20 A 259 410 151 0.632
CH3COOH Acetic acid 11 A' 657 521 -136 1.261
CH3COOH Acetic acid 18 A" 93 70 -23 1.326
CH3OH Methyl alcohol 12 A" 200 323 123 0.620
CH3OH Methyl alcohol 12 A" 200 324 124 0.617
CH3OH Methyl alcohol 12 A" 200 323 123 0.620
CH3OH Methyl alcohol 12 A" 200 324 124 0.617
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 772 -234 1.302
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 303 -79 1.261
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 243 -65 1.268
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 265 -68 1.258
C2H6O2S Dimethyl sulfone 6 A1 1013 822 -191 1.233
C2H6O2S Dimethyl sulfone 7 A1 703 572 -131 1.228
C2H6O2S Dimethyl sulfone 8 A1 496 345 -151 1.438
C2H6O2S Dimethyl sulfone 9 A1 294 217 -77 1.357
C2H6O2S Dimethyl sulfone 13 A2 326 241 -85 1.354
C2H6O2S Dimethyl sulfone 19 B1 396 275 -121 1.440
C2H6O2S Dimethyl sulfone 20 B1 262 180 -82 1.458
C2H6O2S Dimethyl sulfone 27 B2 465 335 -130 1.388
C2H4 Ethylene 7 B2g 940 782 -157 1.201
CH2F2 Methane, difluoro- 4 A1 529 436 -93 1.213
CHONH2 formamide 12 A" 289 470 181 0.615
HNCO Isocyanic acid 4 A' 777 588 -189 1.322
C2H4O Ethylene oxide 15 B2 824 665 -159 1.240
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 222 -54 1.242
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 222 -54 1.241
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 222 -54 1.242
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 222 -54 1.241
CH3COCl Acetyl Chloride 9 A' 445 365 -80 1.218
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 458 -92 1.201
CCl2O Phosgene 2 A1 567 460 -107 1.233
CCl2O Phosgene 5 B2 849 698 -151 1.216
CHF2Cl difluorochloromethane 5 A' 596 496 -100 1.202
CHF3 Methane, trifluoro- 3 A1 700 583 -117 1.201
CHF3 Methane, trifluoro- 6 E 507 420 -87 1.206
N(CH3)3 Trimethylamine 11 A2 255 209 -45 1.217
CBr2F2 Methane, dibromodifluoro- 2 A1 623 510 -113 1.221
CBr2F2 Methane, dibromodifluoro- 3 A1 140 291 151 0.482
CBr2F2 Methane, dibromodifluoro- 6 B1 1153 947 -206 1.218
CF3Br Bromotrifluoromethane 2 A1 760 625 -135 1.216
CF3Br Bromotrifluoromethane 5 E 547 454 -93 1.206
CF2Cl2 difluorodichloromethane 2 A1 667 550 -117 1.213
CF3Cl Methane, chlorotrifluoro- 2 A1 781 645 -136 1.211
CF3Cl Methane, chlorotrifluoro- 5 E 563 467 -96 1.206
CF4 Carbon tetrafluoride 1 A1 909 751 -158 1.211
CF4 Carbon tetrafluoride 2 E 435 355 -80 1.225
CF4 Carbon tetrafluoride 4 T2 631 524 -107 1.205
C2F6 hexafluoroethane 6 A2u 714 590 -124 1.211
C2F6 hexafluoroethane 11 Eu 523 433 -89 1.206
C3F8 perfluoropropane 6 A1 547 452 -95 1.209
C3F8 perfluoropropane 13 A2 276 202 -74 1.365
C3F8 perfluoropropane 24 B2 731 608 -123 1.202
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 512 -120 1.235
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 185 -42 1.229
CH3COOCH3 methyl acetate 17 A' 303 252 -51 1.202
CH3COOCH3 methyl acetate 27 A" 110 37 -73 2.977
C10H8 naphthalene 27 B2g 770 565 -205 1.363
C6H4O2 parabenzoquinone 17 B2g 241 199 -42 1.212
C6H4O2 parabenzoquinone 30 B3u 109 81 -28 1.342
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.850
CH3OCHO methyl formate 12 A' 318 263 -55 1.211
C5H12 Pentane 23 A2 131 93 -38 1.410
C3H2N2 Malononitrile 6 A1 167 137 -30 1.221
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.220
C4H4N2 Succinonitrile 17 Bg 387 319 -68 1.215
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 134 -59 1.436
C2F4 Tetrafluoroethylene 6 B1u 558 463 -95 1.205
C4H9N Pyrrolidine 19 A' 299 237 -62 1.264
C4H9N Pyrrolidine 36 A" 65 47 -18 1.392
C4H8O2 1,4-Dioxane 19 Au 288 224 -64 1.283
CH3NHCH3 Dimethylamine 24 A" 257 203 -54 1.266
C2Cl4 Tetrachloroethylene 2 Ag 447 371 -76 1.206
C5H8 Cyclopentene 18 A' 254 85 -169 2.998
C5H8 Bicyclo[2.1.0]pentane 33 A" 276 228 -48 1.211
C3H3NO Isoxazole 7 A' 1373 1122 -251 1.224
C2H3N3 1H-1,2,4-Triazole 14 A" 990 771 -219 1.284
CH2N4 1H-Tetrazole 12 A" 906 750 -156 1.208
C2H4O3 trioxolane124 21 B 193 146 -47 1.323
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C2H2N4 sym-tetrazine 3 Ag 1009 829 -180 1.218
N2H4 Hydrazine 12 B 966 799 -167 1.209
CH2NN diazomethane 6 B1 406 83 -323 4.880
COFCl Carbonic chloride fluoride 2 A' 1095 878 -217 1.248
COFCl Carbonic chloride fluoride 3 A' 776 623 -153 1.246
CF2O Carbonic difluoride 2 A1 965 789 -176 1.223
CF2O Carbonic difluoride 3 A1 584 478 -106 1.220
CF2O Carbonic difluoride 4 B1 774 638 -136 1.213
CF2O Carbonic difluoride 5 B2 1249 991 -258 1.261
CF2O Carbonic difluoride 6 B2 626 518 -108 1.208
C4H6O2 2,3-Butanedione 9 Ag 614 505 -109 1.216
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.329
Cl2CS Thiophosgene 2 A1 505 419 -86 1.206
Cl2CS Thiophosgene 5 B2 816 672 -144 1.215
C5H12 Propane, 2,2-dimethyl- 4 A2 198 148 -50 1.341
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 12 A' 687 553 -134 1.242
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 16 A" 984 754 -230 1.304
C2H3NO3 Oxamic acid 17 A" 815 624 -191 1.306
C2H3NO3 Oxamic acid 18 A" 745 586 -159 1.272
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.581
C3H6O Oxetane 7 A1 1018 789 -229 1.290
C3H6O Oxetane 8 A1 908 727 -181 1.250
C3H6O Oxetane 18 B1 90 43 -46 2.069
C3H6O Oxetane 23 B2 1228 931 -297 1.319
C3O2 Carbon suboxide 7 Πu 61 111 50 0.548
ClCN chlorocyanogen 2 Σ 744 608 -136 1.223
C6H4F2 1,4-difluorobenzene 19 B2u 1633 1355 -278 1.206
C5H8 1,4-Pentadiene 16 A 137 277 140 0.494
C5H8 1,4-Pentadiene 17 A 102 73 -29 1.401
C6H10 1,5-Hexadiene 14 Ag 351 258 -93 1.361
C6H10 1,5-Hexadiene 20 Au 649 538 -111 1.205
C6H10 1,5-Hexadiene 29 Bg 264 144 -120 1.837
COBr2 Carbonic dibromide 2 A1 425 351 -74 1.210
COBr2 Carbonic dibromide 4 B1 757 455 -302 1.665
COBr2 Carbonic dibromide 6 B2 512 309 -203 1.657
CH3NO3 Methyl nitrate 16 A" 758 615 -143 1.233
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 183 -44 1.240
CH3SSCH3 Disulfide, dimethyl 10 A 509 384 -125 1.324
CH3SSCH3 Disulfide, dimethyl 11 A 240 194 -46 1.237
CH3SSCH3 Disulfide, dimethyl 13 A 117 69 -48 1.703
CH3SSCH3 Disulfide, dimethyl 23 B 274 223 -51 1.229
CO Carbon monoxide 1 Σ 2170 1801 -368 1.205
CH2D2 methane-d2 6 B1 3013 2256 -757 1.335
CH2D2 methane-d2 8 B2 2234 3049 815 0.733
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 180 -37 1.208
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 139 -31 1.219
C4N2 2-Butynedinitrile 3 Σg 692 550 -142 1.258
BeO beryllium oxide 1 Σ 1457 1199 -258 1.215
BeO beryllium oxide 1 Σ 1457 1199 -258 1.215
BeO beryllium oxide 1 Σ 1457 1199 -258 1.215
BeO beryllium oxide 1 Σ 1457 1199 -258 1.215
GeO2 Germanium dioxide 3 Πu 196 145 -51 1.352
LiOH lithium hydroxide 3 Π 257 499 242 0.514
SiF2 Silicon difluoride 2 A1 278 228 -51 1.222
FCN Cyanogen fluoride 2 Σ 1060 870 -190 1.218
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 326 -130 1.400
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 326 -130 1.399
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 103 -68 1.654
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.643
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 326 -130 1.400
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 326 -130 1.399
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 103 -68 1.654
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.643
CCl2 dichloromethylene 1 A1 730 603 -127 1.210
CCl2 dichloromethylene 2 A1 335 274 -61 1.224
CCl2 dichloromethylene 3 B2 758 589 -169 1.286
C2H Ethynyl radical 3 Π 372 812 440 0.458
CH3OO methylperoxy radical 12 A" 170 114 -56 1.490
CF2 Difluoromethylene 1 A1 1225 1009 -216 1.214
CF2 Difluoromethylene 2 A1 667 540 -127 1.235
CF2 Difluoromethylene 3 B2 1114 904 -210 1.233
CF3 Trifluoromethyl radical 4 E 509 419 -89 1.213
CF3I trifluoroiodomethane 2 A1 742 614 -128 1.209
CF3I trifluoroiodomethane 5 E 537 445 -92 1.207
SF6 Sulfur Hexafluoride 1 A1g 774 522 -251 1.481
SF6 Sulfur Hexafluoride 2 Eg 642 513 -129 1.251
SF6 Sulfur Hexafluoride 3 T1u 948 730 -218 1.298
SF6 Sulfur Hexafluoride 4 T1u 616 372 -244 1.656
SF6 Sulfur Hexafluoride 5 T2g 525 328 -197 1.601
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.635
COHCl Formyl chloride 4 A' 739 615 -124 1.201
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
HCO Formyl radical 1 A' 2434 3399 964 0.716
HCO Formyl radical 2 A' 1868 2298 430 0.813
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 846 -290 1.343
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 121 -143 2.186
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 85 -273 4.191
ClNO Nitrosyl chloride 1 A' 1800 1478 -322 1.218
ClNO Nitrosyl chloride 2 A' 596 486 -110 1.227
SO2F2 Sulfuryl fluoride 1 A1 1269 1008 -261 1.259
SO2F2 Sulfuryl fluoride 2 A1 848 567 -281 1.495
SO2F2 Sulfuryl fluoride 3 A1 544 348 -196 1.563
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.728
SO2F2 Sulfuryl fluoride 5 A2 388 226 -162 1.720
SO2F2 Sulfuryl fluoride 6 B1 885 587 -298 1.508
SO2F2 Sulfuryl fluoride 7 B1 539 314 -225 1.717
SO2F2 Sulfuryl fluoride 8 B2 1502 1154 -348 1.301
SO2F2 Sulfuryl fluoride 9 B2 553 336 -217 1.647
H2CCCCH2 Butatriene 16 B3g 330 273 -57 1.207
CH3CO Acetyl radical 3 A' 1875 2572 697 0.729
OH- hydroxide anion 1 Σ 3738 3268 -470 1.144
NF2 Difluoroamino radical 3 B2 942 1345 402 0.701
CF Fluoromethylidyne 1 Σ 1308 1024 -284 1.277
CCl carbon monochloride 1 Σ 877 680 -197 1.289
CCl+ carbon monochloride cation 1 Σ 1175 976 -199 1.204
C4H6 Methylenecyclopropane 17 B1 360 262 -98 1.374
SeO2 Selenium dioxide 2 A1 373 301 -72 1.239
SO2 Sulfur dioxide 1 A1 1151 909 -242 1.266
SO2 Sulfur dioxide 2 A1 518 383 -135 1.352
SO3 Sulfur trioxide 1 A1' 1065 842 -223 1.265
SO3 Sulfur trioxide 2 A2" 498 288 -210 1.731
SO3 Sulfur trioxide 4 E' 530 357 -173 1.484
SeS- selenium monosulfide anion 1 Σ 469 356 -113 1.318
C2Cl2+ dichloroacetylene cation 5 Πu 233 168 -65 1.384
HClO4 perchloric acid 2 A' 1307 897 -410 1.457
HClO4 perchloric acid 3 A' 1180 667 -513 1.768
HClO4 perchloric acid 4 A' 1038 615 -423 1.688
HClO4 perchloric acid 5 A' 711 413 -298 1.721
HClO4 perchloric acid 6 A' 569 322 -247 1.769
HClO4 perchloric acid 7 A' 548 270 -278 2.029
HClO4 perchloric acid 8 A' 405 206 -199 1.964
HClO4 perchloric acid 9 A" 1242 634 -608 1.958
HClO4 perchloric acid 10 A" 576 330 -246 1.743
HClO4 perchloric acid 11 A" 408 220 -188 1.856
HClO4 perchloric acid 12 A" 191 112 -79 1.699
SiO2 silicon dioxide 3 Πu 273 199 -74 1.370
BF3 Borane, trifluoro- 4 E' 480 397 -83 1.210
BF3+ boron trifluoride cation 4 E' 411 330 -81 1.246
PF5 Phosphorus pentafluoride 1 A1' 816 614 -202 1.329
PF5 Phosphorus pentafluoride 4 A2" 575 423 -152 1.360
PF5 Phosphorus pentafluoride 5 E' 1024 828 -196 1.237
PF5 Phosphorus pentafluoride 6 E' 533 388 -145 1.373
PF5 Phosphorus pentafluoride 7 E' 174 131 -43 1.331
PF5 Phosphorus pentafluoride 8 E" 520 370 -150 1.405
HF Hydrogen fluoride 1 Σ 4138 3689 -449 1.122
NH3 Ammonia 2 A1 950 642 -308 1.480
H2SO4 Sulfuric acid 3 A 1136 933 -203 1.218
H2SO4 Sulfuric acid 4 A 831 580 -252 1.434
H2SO4 Sulfuric acid 5 A 548 368 -180 1.488
H2SO4 Sulfuric acid 6 A 422 320 -102 1.318
H2SO4 Sulfuric acid 7 A 379 263 -116 1.441
H2SO4 Sulfuric acid 10 B 1452 1145 -307 1.268
H2SO4 Sulfuric acid 12 B 882 627 -255 1.406
H2SO4 Sulfuric acid 13 B 558 350 -208 1.593
H2SO4 Sulfuric acid 14 B 506 330 -176 1.532
H2SO4 Sulfuric acid 15 B 288 193 -94 1.487
HNO3 Nitric acid 8 A" 762 614 -148 1.242
SOCl2 thionyl chloride 2 A' 492 312 -180 1.575
SOCl2 thionyl chloride 3 A' 344 219 -125 1.573
SOCl2 thionyl chloride 4 A' 194 93 -101 2.092
SOCl2 thionyl chloride 5 A" 455 311 -144 1.464
SOCl2 thionyl chloride 6 A" 284 183 -101 1.549
PCl3 Phosphorus trichloride 1 A1 504 394 -110 1.279
PCl3 Phosphorus trichloride 2 A1 252 192 -60 1.315
PCl3 Phosphorus trichloride 4 E 198 142 -56 1.392
H2O2 Hydrogen peroxide 4 A 371 45 -326 8.187
N2 Nitrogen diatomic 1 Σg 2359 1765 -594 1.337
N2 Nitrogen diatomic 1 Σg 2359 1765 -594 1.337
N2 Nitrogen diatomic 1 Σg 2359 1765 -594 1.337
N2 Nitrogen diatomic 1 Σg 2359 1765 -594 1.337
O2 Oxygen diatomic 1 Σg 1580 926 -654 1.707
O2+ diatomic oxygen cation 1 Σg 1906 519 -1387 3.670
O2+ diatomic oxygen cation 1 Σg 1906 519 -1387 3.670
O2+ diatomic oxygen cation 1 Σg 1906 519 -1387 3.670
O2+ diatomic oxygen cation 1 Σg 1906 519 -1387 3.670
Cl2 Chlorine diatomic 1 Σg 560 435 -125 1.286
Cl2 Chlorine diatomic 1 Σg 560 435 -125 1.287
Cl2 Chlorine diatomic 1 Σg 560 435 -125 1.286
Cl2 Chlorine diatomic 1 Σg 560 435 -125 1.287
HNO2 Nitrous acid 2 A' 1700 1318 -382 1.290
HNO2 Nitrous acid 4 A' 790 652 -138 1.212
HNO2 Nitrous acid 5 A' 596 476 -120 1.251
HN3 hydrogen azide 4 A' 1151 899 -251 1.279
HN3 hydrogen azide 6 A" 607 457 -150 1.327
MgF2 Magnesium fluoride 3 Πu 165 137 -28 1.206
F2O Difluorine monoxide 1 A1 928 763 -165 1.217
F2O Difluorine monoxide 2 A1 461 361 -100 1.278
F2SO Thionyl Fluoride 2 A' 808 546 -262 1.481
F2SO Thionyl Fluoride 3 A' 530 342 -188 1.550
F2SO Thionyl Fluoride 4 A' 378 199 -179 1.902
F2SO Thionyl Fluoride 5 A" 747 505 -242 1.480
F2SO Thionyl Fluoride 6 A" 393 261 -132 1.504
FOOF Perfluoroperoxide 1 A 1210 745 -465 1.623
NF3 Nitrogen trifluoride 1 A1 1032 830 -202 1.243
NF3 Nitrogen trifluoride 2 A1 647 507 -140 1.277
NF3 Nitrogen trifluoride 4 E 492 380 -112 1.293
PF3 Phosphorus trifluoride 1 A1 892 733 -159 1.217
PF3 Phosphorus trifluoride 2 A1 487 360 -127 1.351
PF3 Phosphorus trifluoride 3 E 860 713 -147 1.206
PF3 Phosphorus trifluoride 4 E 344 263 -81 1.307
SF4 Sulfur tetrafluoride 1 A1 892 660 -232 1.351
SF4 Sulfur tetrafluoride 2 A1 558 464 -94 1.204
SF4 Sulfur tetrafluoride 3 A1 532 357 -175 1.492
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.465
SF4 Sulfur tetrafluoride 5 A2 412 341 -71 1.207
SF4 Sulfur tetrafluoride 6 B1 865 663 -202 1.304
SF4 Sulfur tetrafluoride 7 B1 353 254 -99 1.389
SF4 Sulfur tetrafluoride 9 B2 475 372 -103 1.276
SiF4 Silicon tetrafluoride 1 A1 800 654 -146 1.223
SiF4 Silicon tetrafluoride 2 E 268 211 -57 1.270
SiF4 Silicon tetrafluoride 4 T2 389 323 -66 1.203
AsF5 Arsenic pentafluoride 1 A1' 734 595 -139 1.235
AsF5 Arsenic pentafluoride 6 E' 372 306 -66 1.216
AsF5 Arsenic pentafluoride 8 E" 386 319 -67 1.210
AsH3+ Arsine cation 2 A1 452 672 220 0.673
BrF3 Bromine trifluoride 1 A1 675 530 -145 1.274
BrF3 Bromine trifluoride 2 A1 552 433 -119 1.275
BrF3 Bromine trifluoride 3 A1 242 173 -69 1.401
BrF3 Bromine trifluoride 4 B1 242 188 -54 1.290
BrF3 Bromine trifluoride 6 B2 350 272 -78 1.286
HSO3F Fluorosulfonic acid 2 A 1486 1146 -340 1.296
HSO3F Fluorosulfonic acid 5 A 896 611 -285 1.467
HSO3F Fluorosulfonic acid 6 A 823 520 -303 1.582
HSO3F Fluorosulfonic acid 7 A 562 370 -192 1.521
HSO3F Fluorosulfonic acid 8 A 551 341 -210 1.616
HSO3F Fluorosulfonic acid 9 A 518 311 -207 1.666
HSO3F Fluorosulfonic acid 10 A 409 247 -162 1.653
HSO3F Fluorosulfonic acid 11 A 390 238 -152 1.641
HSO3F Fluorosulfonic acid 12 A 266 50 -216 5.341
FNO Nitrosyl fluoride 1 A' 1844 1535 -309 1.201
FNO Nitrosyl fluoride 2 A' 766 622 -144 1.232
FNO Nitrosyl fluoride 3 A' 520 404 -116 1.287
FNO3 Fluorine nitrate 5 A' 633 422 -211 1.501
FNO3 Fluorine nitrate 6 A' 455 286 -169 1.594
FNO3 Fluorine nitrate 7 A' 303 194 -109 1.563
FNO3 Fluorine nitrate 8 A" 709 521 -188 1.362
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.569
BrF5 bromine pentafluoride 1 A1 683 480 -203 1.423
BrF5 bromine pentafluoride 2 A1 587 415 -172 1.415
BrF5 bromine pentafluoride 3 A1 369 263 -106 1.403
BrF5 bromine pentafluoride 4 B1 312 222 -90 1.404
BrF5 bromine pentafluoride 5 B2 535 419 -116 1.276
BrF5 bromine pentafluoride 6 B2 281 158 -123 1.781
BrF5 bromine pentafluoride 8 E 415 288 -127 1.440
BrF5 bromine pentafluoride 9 E 237 170 -67 1.394
IBr Iodine monobromide 1 Σ 269 215 -54 1.250
ClF Chlorine monofluoride 1 Σ 783 629 -154 1.245
ClF+ clorine monofluoride cation 1 Σ 870 1805 935 0.482
ClF3 Chlorine trifluoride 1 A1 752 591 -161 1.271
ClF3 Chlorine trifluoride 2 A1 529 226 -303 2.343
ClF3 Chlorine trifluoride 3 A1 328 73 -255 4.511
ClF3 Chlorine trifluoride 4 B1 328 180 -148 1.820
ClF3 Chlorine trifluoride 6 B2 442 228 -214 1.936
ICl Iodine monochloride 1 Σ 384 313 -71 1.226
Cl2O Dichlorine monoxide 1 A1 639 484 -155 1.320
Cl2O Dichlorine monoxide 2 A1 296 230 -66 1.290
SO2Cl2 Sulfuryl chloride 2 A1 577 410 -167 1.408
SO2Cl2 Sulfuryl chloride 3 A1 408 213 -195 1.913
SO2Cl2 Sulfuryl chloride 4 A1 218 108 -110 2.025
SO2Cl2 Sulfuryl chloride 5 A2 282 151 -131 1.867
SO2Cl2 Sulfuryl chloride 6 B1 586 384 -202 1.525
SO2Cl2 Sulfuryl chloride 7 B1 388 208 -180 1.865
SO2Cl2 Sulfuryl chloride 8 B2 1434 1182 -252 1.213
SO2Cl2 Sulfuryl chloride 9 B2 362 210 -152 1.727
BrOCl BrOCl 2 A' 560 440 -119 1.271
GeCl Germanium monochloride 1 Σ 408 337 -71 1.211
N2O Nitrous oxide 2 Σ 1285 1032 -253 1.245
N2O Nitrous oxide 3 Π 589 453 -136 1.299
S2Cl2 Disulfur dichloride 1 A 546 382 -164 1.431
S2Cl2 Disulfur dichloride 2 A 466 357 -109 1.305
S2Cl2 Disulfur dichloride 3 A 202 140 -62 1.440
S2Cl2 Disulfur dichloride 4 A 95 65 -30 1.466
S2Cl2 Disulfur dichloride 6 B 244 171 -73 1.427
NCl3 nitrogen trichloride 1 A1 538 425 -113 1.265
NCl3 nitrogen trichloride 2 A1 349 279 -70 1.250
NCl3 nitrogen trichloride 3 E 642 522 -120 1.230
NCl3 nitrogen trichloride 4 E 257 202 -55 1.272
Cl3PO Phosphoryl chloride 2 A1 481 332 -149 1.447
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.422
Cl3PO Phosphoryl chloride 4 E 590 438 -152 1.346
Cl3PO Phosphoryl chloride 5 E 333 239 -94 1.395
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.392
SiCl4 Silane, tetrachloro- 1 A1 424 349 -75 1.217
PCl5 Phosphorus pentachloride 1 A1' 395 281 -114 1.404
PCl5 Phosphorus pentachloride 2 A1' 370 243 -127 1.524
PCl5 Phosphorus pentachloride 3 A2" 465 383 -82 1.215
PCl5 Phosphorus pentachloride 4 A2" 299 223 -76 1.340
PCl5 Phosphorus pentachloride 5 E' 592 437 -155 1.354
PCl5 Phosphorus pentachloride 6 E' 273 197 -76 1.389
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.653
PCl5 Phosphorus pentachloride 8 E" 261 190 -71 1.371
O3 Ozone 3 B2 1042 3047 2005 0.342
OClO Chlorine dioxide 1 A1 946 715 -230 1.322
OClO Chlorine dioxide 2 A1 448 308 -139 1.452
OClO Chlorine dioxide 3 B2 1110 559 -551 1.986
SiO Silicon monoxide 1 Σ 1242 981 -261 1.266
NO Nitric oxide 1 Σ 1904 4468 2564 0.426
NO+ nitric oxide cation 1 Σ 2377 1560 -817 1.524
NO2 Nitrogen dioxide 3 B2 1618 2630 1012 0.615
S8 Octasulfur 1 A1 475 340 -135 1.398
S8 Octasulfur 2 A1 218 148 -70 1.474
S8 Octasulfur 3 B1 411 312 -99 1.319
S8 Octasulfur 4 B2 243 178 -65 1.364
S8 Octasulfur 5 E1 471 339 -132 1.388
S8 Octasulfur 6 E1 191 134 -57 1.423
S8 Octasulfur 7 E2 475 352 -123 1.350
S8 Octasulfur 8 E2 152 111 -41 1.374
S8 Octasulfur 10 E3 437 331 -106 1.319
S8 Octasulfur 11 E3 248 176 -72 1.409
N2O4 Dinitrogen tetroxide 3 Ag 265 184 -81 1.437
N2O4 Dinitrogen tetroxide 7 B2g 657 504 -153 1.304
N2O4 Dinitrogen tetroxide 9 B2u 265 120 -145 2.214
N2O4 Dinitrogen tetroxide 11 B3g 480 355 -125 1.351
N2O4 Dinitrogen tetroxide 12 B3u 425 315 -110 1.349
N2O3 Dinitrogen trioxide 2 A' 1652 1372 -280 1.204
N2O3 Dinitrogen trioxide 5 A' 627 440 -187 1.425
N2O3 Dinitrogen trioxide 7 A' 205 80 -125 2.573
N2O3 Dinitrogen trioxide 8 A" 414 330 -84 1.253
N2O3 Dinitrogen trioxide 9 A" 63 167 104 0.377
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.439
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.439
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.311
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.311
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.439
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.439
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.311
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.311
SiF silicon monofluoride 1 Σ 857 710 -148 1.208
AsO Arsenic monoxide 1 Σ 967 785 -182 1.231
NS Mononitrogen monosulfide 1 Σ 1219 711 -508 1.714
NS+ nitrogen sulfide cation 1 Σ 1415 806 -609 1.755
FO Oxygen monofluoride 1 Σ 1053 2264 1211 0.465
FO Oxygen monofluoride 1 Σ 1053 2264 1211 0.465
FO Oxygen monofluoride 1 Σ 1053 2264 1211 0.465
FO Oxygen monofluoride 1 Σ 1053 2264 1211 0.465
C3 carbon trimer 3 Πu 63 242 179 0.262
C3 carbon trimer 3 Πu 63 242 179 0.262
C3 carbon trimer 3 Πu 63 242 179 0.262
C3 carbon trimer 3 Πu 63 242 179 0.262
C5H5- cylopentadienyl anion 4 A2" 710 558 -152 1.273
C5H5- cylopentadienyl anion 8 E1" 625 423 -202 1.478
MgOH magnesium hydroxide 3 Π 188 417 229 0.451
PO2 Phosphorus dioxide 3 B2 1328 2255 927 0.589
CaOH Calcium monohydroxide 2 Σ 353 589 236 0.599
P2 Phosphorus diatomic 1 Σg 781 495 -286 1.577
P2 Phosphorus diatomic 1 Σg 781 495 -286 1.577
P2 Phosphorus diatomic 1 Σg 781 495 -286 1.577
P2 Phosphorus diatomic 1 Σg 781 495 -286 1.577
P4 Phosphorus tetramer 1 A1 601 403 -198 1.491
P4 Phosphorus tetramer 2 E 361 235 -126 1.537
P4 Phosphorus tetramer 3 T2 467 295 -172 1.581
Se2 Selenium diatomic 1 Σg 385 270 -115 1.427
Cu2 Copper dimer 1 Σg 265 220 -45 1.203
AsP Arsenic monophosphide 1 Σ 604 384 -220 1.575
PS phosphorus sulfide 1 Σ 739 399 -340 1.853
PS+ phosphorus monosulfide cation 1 Σ 845 528 -316 1.598
CP Carbon monophosphide 1 Σ 1240 938 -302 1.322
SiS silicon monosulfide 1 Σ 750 610 -139 1.228
S3- Sulfur trimer anion 3 B2 594 -1211 -1805 -0.491
S3 Sulfur trimer 1 A1 581 437 -144 1.330
S3 Sulfur trimer 2 A1 281 202 -79 1.393
Si2 Silicon diatomic 1 Σg 511 409 -102 1.249
ClNO2 Nitryl chloride 3 A1 364 287 -77 1.269
ClNO2 Nitryl chloride 4 B1 652 530 -122 1.230
ClNO2 Nitryl chloride 6 B2 408 327 -81 1.247
P2H4 H2PPH2 6 A 437 358 -79 1.220
HCF Fluoromethylene 3 A' 1189 979 -210 1.214
Fe(CO)5 Iron pentacarbonyl 14 E' 105 162 58 0.646
TiO2 Titanium dioxide 1 A1 965 803 -162 1.202
H2S2 HSSH 3 A 515 391 -123 1.315
H2S2 HSSH 4 A 417 304 -113 1.372
F3PO Phosphoryl fluoride 1 A1 1417 1156 -261 1.225
F3PO Phosphoryl fluoride 2 A1 873 661 -212 1.321
F3PO Phosphoryl fluoride 3 A1 472 354 -118 1.334
F3PO Phosphoryl fluoride 4 E 991 768 -223 1.291
F3PO Phosphoryl fluoride 5 E 482 331 -151 1.457
F3PO Phosphoryl fluoride 6 E 336 236 -100 1.426
ND3 Ammonia-d3 2 A1 748 491 -257 1.523
SiCl2 Dichlorosilylene 1 A1 522 434 -88 1.202
AlCl Aluminum monochloride 1 Σ 482 400 -82 1.204
BF Boron monofluoride 1 Σ 1402 1090 -312 1.286
SiH- silicon monohydride anion 1 Σ 2175 1735 -440 1.254
SiH- silicon monohydride anion 1 Σ 2175 1735 -440 1.254
SiH- silicon monohydride anion 1 Σ 2175 1735 -440 1.254
SiH- silicon monohydride anion 1 Σ 2175 1735 -440 1.254
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1068 -455 1.426
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 805 -213 1.265
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 476 -127 1.268
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 288 -76 1.263
N2F2 Dinitrogen difluoride, (E)- 5 Bu 991 825 -166 1.202
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 336 -87 1.258
SF5Cl sulfur chloropentafluoride 1 A1 855 658 -197 1.299
SF5Cl sulfur chloropentafluoride 2 A1 707 500 -207 1.413
SF5Cl sulfur chloropentafluoride 3 A1 602 403 -199 1.492
SF5Cl sulfur chloropentafluoride 4 A1 402 264 -138 1.524
SF5Cl sulfur chloropentafluoride 5 B1 625 311 -314 2.006
SF5Cl sulfur chloropentafluoride 7 B2 505 205 -300 2.465
SF5Cl sulfur chloropentafluoride 8 E 909 698 -211 1.303
SF5Cl sulfur chloropentafluoride 9 E 579 355 -224 1.630
SF5Cl sulfur chloropentafluoride 10 E 441 264 -177 1.670
SF5Cl sulfur chloropentafluoride 11 E 397 161 -236 2.460
SF2 sulfur difluoride 1 A1 839 674 -165 1.245
SF2 sulfur difluoride 2 A1 355 252 -103 1.407
SF2 sulfur difluoride 3 B2 813 664 -149 1.225
AlF2Cl Aluminum chloride difluoride 6 B2 200 165 -35 1.209
HPO HPO 2 A' 1188 908 -281 1.309
HPO HPO 3 A' 986 781 -205 1.262
SO+ sulfur monoxide cation 1 Σ 1360 760 -600 1.790
BrCl Bromine monochloride 1 Σ 444 352 -92 1.263
BrF Bromine monofluoride 1 Σ 670 558 -112 1.200
BrF+ bromine fluoride cation 1 Σ 750 1630 880 0.460
SiCl Clorosilylidyne 1 Σ 536 430 -106 1.246
H3O+ hydronium 2 A1 954 541 -414 1.765
ZnH2 Zinc hydride 3 Πu 633 520 -113 1.217
HNO Nitrosyl hydride 3 A' 1501 1120 -380 1.340
PO- phosphorus monoxide anion 1 Σ 1000 833 -167 1.201
PO Phosphorus monoxide 1 Σ 1233 4008 2774 0.308
PO Phosphorus monoxide 1 Σ 1233 930 -303 1.326
PO Phosphorus monoxide 1 Σ 1233 4008 2774 0.308
PO Phosphorus monoxide 1 Σ 1233 930 -303 1.326
PO+ phosphorus monoxide cation 1 Σ 1405 908 -497 1.547
AlO Aluminum monoxide 1 Σ 979 692 -288 1.415
ClONO2 Chlorine nitrate 3 A' 809 663 -147 1.221
ClONO2 Chlorine nitrate 4 A' 780 621 -159 1.255
ClONO2 Chlorine nitrate 5 A' 563 387 -176 1.455
ClONO2 Chlorine nitrate 6 A' 434 253 -181 1.714
ClONO2 Chlorine nitrate 7 A' 273 177 -97 1.546
ClONO2 Chlorine nitrate 8 A" 711 532 -179 1.336
ClONO2 Chlorine nitrate 9 A" 124 89 -35 1.396
ClO Monochlorine monoxide 1 Σ 854 1229 375 0.695
ClO Monochlorine monoxide 1 Σ 854 1229 375 0.695
ClO Monochlorine monoxide 1 Σ 854 1229 375 0.695
ClO Monochlorine monoxide 1 Σ 854 1229 375 0.695
CaCl calcium monochloride 1 Σ 368 305 -63 1.205
N2H2 trans-diazine 3 Ag 1529 1236 -293 1.237
SCN thiocyanato radical 1 Σ 1942 2789 847 0.696
SCN thiocyanato radical 2 Σ 762 630 -131 1.209
PF phosphorus monofluoride 1 Σ 847 685 -162 1.237
PF+ phosphorus monofluoride cation 1 Σ 1053 833 -220 1.264
CHBr bromomethylene 3 A' 676 560 -117 1.208
PCl phosphorus chloride 1 Σ 577 459 -118 1.257
ClOO chloroperoxy radical 1 A' 1443 3425 1982 0.421
ClOO chloroperoxy radical 2 A' 414 1075 662 0.385
ClOO chloroperoxy radical 3 A' 201 433 232 0.465
PN Phosphorus mononitride 1 Σ 1337 787 -550 1.699
BBr Boron monobromide 1 Σ 684 553 -131 1.237
BCl boron monochloride 1 Σ 840 652 -189 1.289
GeO Germanium monoxide 1 Σ 986 781 -204 1.261
SSO Disulfur monoxide 3 A' 380 292 -88 1.301
OBrO OBrO 3 B2 849 537 -312 1.581
BrOBr Bromine oxide 1 A1 533 398 -135 1.338
S2 Sulfur diatomic 1 Σg 726 457 -269 1.588
GeH2 germylene 1 A1 1856 939 -917 1.977
GeH2 germylene 2 A1 916 1818 902 0.504
H2OH2O water dimer 7 A' 143 209 66 0.683
H2OH2O water dimer 8 A' 103 197 94 0.522
H2OH2O water dimer 10 A" 523 761 238 0.687
H2OH2O water dimer 11 A" 108 183 75 0.589
H2OH2O water dimer 12 A" 88 144 56 0.612
H2OH2O water dimer 7 A' 143 209 66 0.683
H2OH2O water dimer 8 A' 103 197 94 0.522
H2OH2O water dimer 10 A" 523 761 238 0.687
H2OH2O water dimer 11 A" 108 183 75 0.589
H2OH2O water dimer 12 A" 88 144 56 0.612
F3- trifluoride anion 1 Σg 461 360 -101 1.281
H2POH Phosphinous acid 6 A' 797 657 -140 1.213
H2POH Phosphinous acid 9 A" 375 225 -150 1.669
AsN Arsenic mononitride 1 Σ 1069 555 -513 1.925
Mg2 Magnesium diatomic 1 Σg 51 18 -33 2.784
Mg2 Magnesium diatomic 1 Σg 51 18 -33 2.784
Mg2 Magnesium diatomic 1 Σg 51 18 -33 2.784
Mg2 Magnesium diatomic 1 Σg 51 18 -33 2.784
ClS2 Sulfur chloride 1 A' 662 1337 675 0.495
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
NNS Nitrogen sulfide 1 Σ 2048 1439 -609 1.423
BrONO Bromine nitrite 2 A' 836 629 -207 1.329
BrONO Bromine nitrite 4 A' 391 273 -118 1.434
BrONO Bromine nitrite 6 A" 150 124 -26 1.205
ONONO Nitrosyl nitrite 1 A1 1740 1373 -367 1.268
ONONO Nitrosyl nitrite 2 A1 974 743 -231 1.311
ONONO Nitrosyl nitrite 3 A1 395 307 -88 1.287
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.241
ONONO Nitrosyl nitrite 7 B2 1697 1336 -361 1.270
ONONO Nitrosyl nitrite 8 B2 705 552 -153 1.277
ONONO Nitrosyl nitrite 9 B2 380 210 -170 1.809