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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 B1B95/6-31G
Calculated values were scaled by 0.9537.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 545 -112 1.205
CH3COOH Acetic acid 18 A" 93 76 -17 1.222
CH3OH Methyl alcohol 12 A" 200 329 129 0.608
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3OH Methyl alcohol 12 A" 200 329 129 0.608
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 215 -118 1.551
CH3CONH2 Acetamide 20 A 259 403 144 0.642
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 772 -234 1.303
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 277 -105 1.379
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 228 -80 1.353
C2H6O2S Dimethyl sulfone 6 A1 1013 792 -221 1.279
C2H6O2S Dimethyl sulfone 7 A1 703 563 -140 1.249
C2H6O2S Dimethyl sulfone 8 A1 496 337 -159 1.473
C2H6O2S Dimethyl sulfone 9 A1 294 207 -87 1.421
C2H6O2S Dimethyl sulfone 13 A2 326 195 -131 1.676
C2H6O2S Dimethyl sulfone 17 B1 1269 1039 -230 1.222
C2H6O2S Dimethyl sulfone 19 B1 396 259 -137 1.526
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.665
C2H6O2S Dimethyl sulfone 27 B2 465 298 -167 1.561
CH3NH2 methyl amine 9 A' 780 524 -256 1.489
CH3CH2NH2 Ethylamine 13 A' 773 560 -213 1.381
CHONH2 formamide 12 A" 289 524 235 0.551
HNCO Isocyanic acid 4 A' 777 540 -237 1.439
HNCO Isocyanic acid 5 A' 577 458 -119 1.261
HNCO Isocyanic acid 6 A" 656 541 -116 1.214
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.281
CH3SCH3 Dimethyl sulfide 7 A1 282 230 -52 1.224
CH3SCH3 Dimethyl sulfide 15 B1 182 151 -31 1.204
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.233
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.233
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
N(CH3)3 Trimethylamine 7 A1 367 289 -77 1.267
C3F8 perfluoropropane 9 A1 151 96 -55 1.565
C3F8 perfluoropropane 13 A2 276 197 -79 1.401
C3F8 perfluoropropane 19 B1 219 164 -55 1.336
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.459
CH3COOCH3 methyl acetate 27 A" 110 54 -56 2.035
C2F6 hexafluoroethane 4 A1u 68 51 -17 1.324
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.390
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.212
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 329 -66 1.202
CH3OCHO methyl formate 18 A" 130 23 -107 5.599
C5H12 Pentane 23 A2 131 106 -25 1.241
C3H6O 2-Propen-1-ol 22 A 377 308 -70 1.227
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.844
CH3CH2CHO Propanal 24 A" 135 106 -29 1.272
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.214
C4H9N Pyrrolidine 36 A" 65 45 -20 1.438
C4H8O2 1,4-Dioxane 19 Au 288 230 -58 1.252
C5H8 Cyclopentene 18 A' 254 130 -124 1.952
CO2 Carbon dioxide 3 Πu 667 545 -122 1.223
C2H4O3 trioxolane124 21 B 193 157 -36 1.231
N2H4 Hydrazine 12 B 966 495 -471 1.953
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.316
C4H6O2 2,3-Butanedione 21 Bg 240 55 -185 4.380
C5H12 Propane, 2,2-dimethyl- 12 T1 203 291 88 0.698
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.291
C2H3NO3 Oxamic acid 16 A" 984 782 -202 1.258
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.214
C2H3NO3 Oxamic acid 21 A" 162 82 -80 1.972
C3O2 Carbon suboxide 7 Πu 61 136 75 0.448
HCNO fulminic acid 5 Π 224 368 144 0.610
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
C6H10 1,5-Hexadiene 14 Ag 351 280 -71 1.254
C6H10 1,5-Hexadiene 29 Bg 264 203 -61 1.299
COBr2 Carbonic dibromide 4 B1 757 491 -266 1.542
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.563
CH3SSCH3 Disulfide, dimethyl 10 A 509 423 -86 1.204
CH3SSCH3 Disulfide, dimethyl 11 A 240 192 -48 1.253
CH3SSCH3 Disulfide, dimethyl 12 A 134 109 -25 1.230
CH3SSCH3 Disulfide, dimethyl 13 A 117 61 -56 1.930
CH3SSCH3 Disulfide, dimethyl 23 B 274 214 -60 1.282
CH3ONO Methyl nitrite 15 A" 186 140 -46 1.328
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.209
CH2D2 methane-d2 6 B1 3013 2264 -749 1.331
CH2D2 methane-d2 8 B2 2234 3059 825 0.730
C2F2 difluoroacetylene 4 Πg 270 197 -73 1.371
CaO Calcium monoxide 1 Σ 732 520 -212 1.407
GeO2 Germanium dioxide 3 Πu 196 129 -67 1.520
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
LiOH lithium hydroxide 3 Π 257 418 161 0.614
SiF2 Silicon difluoride 2 A1 278 216 -62 1.286
SiF2 Silicon difluoride 2 A1 345 276 -69 1.248
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.278
CCl2 dichloromethylene 2 A1 335 277 -58 1.211
CCl2 dichloromethylene 3 B2 758 599 -159 1.265
CH3OCH2CN Methoxyacetonitrile 15 A' 243 165 -78 1.475
CH3OCH2CN Methoxyacetonitrile 24 A" 113 80 -33 1.404
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 872 -264 1.303
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 145 -119 1.825
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.599
C2H Ethynyl radical 3 Π 372 537 166 0.691
SF6 Sulfur Hexafluoride 4 T1u 616 380 -236 1.621
SF6 Sulfur Hexafluoride 5 T2g 525 316 -209 1.660
SF6 Sulfur Hexafluoride 6 T2u 347 211 -136 1.647
CH2OH Hydroxymethyl radical 9 A 234 385 151 0.608
SO2F2 Sulfuryl fluoride 1 A1 1269 899 -370 1.412
SO2F2 Sulfuryl fluoride 2 A1 848 660 -188 1.285
SF6 Sulfur Hexafluoride 1 A1g 774 595 -178 1.300
SO2F2 Sulfuryl fluoride 3 A1 544 345 -199 1.575
SO2F2 Sulfuryl fluoride 4 A1 385 224 -161 1.721
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.741
SO2F2 Sulfuryl fluoride 6 B1 885 712 -173 1.242
SO2F2 Sulfuryl fluoride 7 B1 539 317 -222 1.701
SO2F2 Sulfuryl fluoride 8 B2 1502 1015 -487 1.480
SO2F2 Sulfuryl fluoride 9 B2 553 336 -217 1.645
NF2 Difluoroamino radical 2 A1 573 470 -103 1.219
CCl carbon monochloride 1 Σ 877 698 -179 1.257
SO3 Sulfur trioxide 2 A2" 498 281 -217 1.770
SO3 Sulfur trioxide 3 E' 1391 970 -421 1.434
SO3 Sulfur trioxide 4 E' 530 337 -193 1.572
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.230
C4H6 Methylenecyclopropane 17 B1 360 295 -65 1.219
SeS- selenium monosulfide anion 1 Σ 469 390 -79 1.203
AlCl3 Aluminum trichloride 4 E' 150 125 -25 1.202
C2Cl2+ dichloroacetylene cation 5 Πu 233 168 -65 1.384
SeO2 Selenium dioxide 2 A1 373 308 -64 1.209
SO2 Sulfur dioxide 1 A1 1151 885 -266 1.301
SO2 Sulfur dioxide 2 A1 518 377 -141 1.374
ClFO3 Perchloryl fluoride 1 A1 1061 662 -399 1.603
ClFO3 Perchloryl fluoride 2 A1 715 518 -197 1.379
ClFO3 Perchloryl fluoride 3 A1 549 285 -264 1.927
ClFO3 Perchloryl fluoride 4 E 1315 765 -550 1.720
ClFO3 Perchloryl fluoride 5 E 589 300 -289 1.965
ClFO3 Perchloryl fluoride 6 E 405 192 -213 2.107
SiO2 silicon dioxide 3 Πu 273 174 -99 1.570
BF3+ boron trifluoride cation 3 E' 1662 723 -939 2.299
BF3+ boron trifluoride cation 4 E' 411 -282 -693 -1.457
PF5 Phosphorus pentafluoride 1 A1' 816 654 -162 1.248
PF5 Phosphorus pentafluoride 4 A2" 575 413 -162 1.391
PF5 Phosphorus pentafluoride 6 E' 533 382 -151 1.396
PF5 Phosphorus pentafluoride 7 E' 174 140 -34 1.244
PF5 Phosphorus pentafluoride 8 E" 520 353 -167 1.472
HF Hydrogen fluoride 1 Σ 4138 3624 -515 1.142
NH3 Ammonia 2 A1 950 374 -576 2.538
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.381
SO3 Sulfur trioxide 1 A1' 1065 758 -307 1.404
SOCl2 thionyl chloride 1 A' 1251 958 -293 1.306
SOCl2 thionyl chloride 2 A' 492 373 -119 1.317
SOCl2 thionyl chloride 3 A' 344 245 -99 1.404
SOCl2 thionyl chloride 4 A' 194 122 -72 1.592
SOCl2 thionyl chloride 5 A" 455 362 -93 1.258
SOCl2 thionyl chloride 6 A" 284 207 -77 1.374
PCl3 Phosphorus trichloride 2 A1 252 195 -57 1.291
PCl3 Phosphorus trichloride 4 E 198 141 -57 1.408
FOOF Perfluoroperoxide 1 A 1210 896 -314 1.351
H2O2 Hydrogen peroxide 4 A 371 78 -293 4.768
HClO4 perchloric acid 2 A' 1307 1044 -263 1.252
HClO4 perchloric acid 3 A' 1180 744 -436 1.585
HClO4 perchloric acid 4 A' 1038 637 -401 1.630
HClO4 perchloric acid 5 A' 711 489 -222 1.455
HClO4 perchloric acid 6 A' 569 296 -273 1.923
HClO4 perchloric acid 7 A' 548 284 -264 1.932
HClO4 perchloric acid 8 A' 405 196 -209 2.064
HClO4 perchloric acid 9 A" 1242 743 -499 1.673
HClO4 perchloric acid 10 A" 576 299 -277 1.925
HClO4 perchloric acid 11 A" 408 208 -200 1.960
HClO4 perchloric acid 12 A" 191 -93 -284 -2.046
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.219
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.209
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.219
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.209
H2SO4 Sulfuric acid 3 A 1136 853 -283 1.332
H2SO4 Sulfuric acid 4 A 831 612 -220 1.359
H2SO4 Sulfuric acid 5 A 548 349 -199 1.571
H2SO4 Sulfuric acid 6 A 422 274 -147 1.537
H2SO4 Sulfuric acid 7 A 379 213 -166 1.778
H2SO4 Sulfuric acid 8 A 224 134 -90 1.672
H2SO4 Sulfuric acid 10 B 1452 1150 -303 1.263
H2SO4 Sulfuric acid 11 B 1157 942 -215 1.228
H2SO4 Sulfuric acid 12 B 882 674 -207 1.308
H2SO4 Sulfuric acid 13 B 558 329 -229 1.694
H2SO4 Sulfuric acid 14 B 506 308 -198 1.643
H2SO4 Sulfuric acid 15 B 288 175 -113 1.644
MgF2 Magnesium fluoride 3 Πu 165 119 -46 1.382
F2SO Thionyl Fluoride 1 A' 1335 1007 -328 1.326
F2SO Thionyl Fluoride 3 A' 530 361 -169 1.467
F2SO Thionyl Fluoride 4 A' 378 227 -150 1.661
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.487
NF3 Nitrogen trifluoride 4 E 492 400 -92 1.229
FNO3 Fluorine nitrate 7 A' 303 240 -63 1.262
BrF5 bromine pentafluoride 1 A1 683 553 -130 1.235
BrF5 bromine pentafluoride 2 A1 587 478 -109 1.228
BrF5 bromine pentafluoride 3 A1 369 276 -93 1.339
BrF5 bromine pentafluoride 4 B1 312 216 -96 1.447
BrF5 bromine pentafluoride 6 B2 281 178 -103 1.575
BrF5 bromine pentafluoride 8 E 415 303 -112 1.370
BrF5 bromine pentafluoride 9 E 237 156 -81 1.515
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.390
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.401
SF4 Sulfur tetrafluoride 1 A1 892 712 -179 1.252
SF4 Sulfur tetrafluoride 3 A1 532 374 -158 1.421
SF4 Sulfur tetrafluoride 4 A1 228 84 -144 2.711
SF4 Sulfur tetrafluoride 5 A2 412 343 -69 1.200
SF4 Sulfur tetrafluoride 7 B1 353 280 -73 1.263
SF4 Sulfur tetrafluoride 9 B2 475 373 -102 1.274
SiF4 Silicon tetrafluoride 1 A1 800 665 -135 1.203
SiF4 Silicon tetrafluoride 2 E 268 203 -65 1.323
SiF4 Silicon tetrafluoride 4 T2 389 309 -80 1.259
SO2Cl2 Sulfuryl chloride 4 A1 218 125 -93 1.743
SO2Cl2 Sulfuryl chloride 5 A2 282 166 -116 1.696
SO2Cl2 Sulfuryl chloride 6 B1 586 406 -180 1.442
SO2Cl2 Sulfuryl chloride 7 B1 388 237 -151 1.640
SO2Cl2 Sulfuryl chloride 8 B2 1434 986 -448 1.454
SO2Cl2 Sulfuryl chloride 9 B2 362 221 -141 1.640
AsF5 Arsenic pentafluoride 6 E' 372 308 -64 1.208
AsF5 Arsenic pentafluoride 8 E" 386 319 -67 1.210
BeF2 Beryllium fluoride 3 Πu 343 284 -59 1.208
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.247
HSO3F Fluorosulfonic acid 2 A 1486 1126 -360 1.320
HSO3F Fluorosulfonic acid 3 A 1243 973 -270 1.278
HSO3F Fluorosulfonic acid 4 A 1150 872 -278 1.319
HSO3F Fluorosulfonic acid 5 A 896 687 -209 1.304
HSO3F Fluorosulfonic acid 6 A 823 629 -194 1.309
HSO3F Fluorosulfonic acid 7 A 562 344 -218 1.632
HSO3F Fluorosulfonic acid 8 A 551 323 -228 1.704
HSO3F Fluorosulfonic acid 9 A 518 322 -196 1.610
HSO3F Fluorosulfonic acid 10 A 409 262 -147 1.559
HSO3F Fluorosulfonic acid 11 A 390 219 -171 1.783
HSO3F Fluorosulfonic acid 12 A 266 148 -118 1.803
ClF3 Chlorine trifluoride 1 A1 752 623 -129 1.207
ClF3 Chlorine trifluoride 3 A1 328 211 -117 1.553
ClF3 Chlorine trifluoride 4 B1 328 230 -98 1.427
ClF3 Chlorine trifluoride 6 B2 442 290 -152 1.526
Cl2O Dichlorine monoxide 2 A1 296 245 -51 1.208
SO2Cl2 Sulfuryl chloride 1 A1 1205 844 -361 1.428
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.452
SO2Cl2 Sulfuryl chloride 3 A1 408 260 -148 1.567
ZnCN Zinc monocyanide 3 Π 212 150 -62 1.417
N2O Nitrous oxide 3 Π 589 443 -146 1.329
S2Cl2 Disulfur dichloride 1 A 546 436 -110 1.252
S2Cl2 Disulfur dichloride 2 A 466 383 -83 1.218
S2Cl2 Disulfur dichloride 3 A 202 155 -47 1.305
S2Cl2 Disulfur dichloride 4 A 95 75 -20 1.262
S2Cl2 Disulfur dichloride 5 B 461 383 -78 1.203
S2Cl2 Disulfur dichloride 6 B 244 180 -64 1.355
SiHCl3 Trichlorosilane 2 A1 499 415 -84 1.201
SiHCl3 Trichlorosilane 3 A1 254 205 -49 1.240
BrF3 Bromine trifluoride 3 A1 242 196 -46 1.234
BrF3 Bromine trifluoride 4 B1 242 196 -46 1.233
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.253
Cl3PO Phosphoryl chloride 1 A1 1322 1030 -292 1.284
Cl3PO Phosphoryl chloride 2 A1 481 368 -113 1.308
Cl3PO Phosphoryl chloride 3 A1 266 195 -71 1.362
Cl3PO Phosphoryl chloride 4 E 590 459 -131 1.285
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.380
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.395
SiCl4 Silane, tetrachloro- 1 A1 424 348 -76 1.219
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.284
SiCl4 Silane, tetrachloro- 4 T2 221 179 -42 1.236
PCl5 Phosphorus pentachloride 1 A1' 395 309 -86 1.279
PCl5 Phosphorus pentachloride 2 A1' 370 242 -128 1.531
PCl5 Phosphorus pentachloride 3 A2" 465 387 -78 1.201
PCl5 Phosphorus pentachloride 4 A2" 299 236 -63 1.268
PCl5 Phosphorus pentachloride 5 E' 592 463 -129 1.279
PCl5 Phosphorus pentachloride 6 E' 273 203 -70 1.344
PCl5 Phosphorus pentachloride 7 E' 100 67 -33 1.501
PCl5 Phosphorus pentachloride 8 E" 261 199 -62 1.312
C3 carbon trimer 3 Πu 63 194 131 0.327
C3 carbon trimer 3 Πu 63 197 133 0.322
C3 carbon trimer 3 Πu 63 194 131 0.327
C3 carbon trimer 3 Πu 63 197 133 0.322
OClO Chlorine dioxide 1 A1 946 683 -263 1.385
OClO Chlorine dioxide 2 A1 448 285 -162 1.570
OClO Chlorine dioxide 3 B2 1110 727 -383 1.526
SCl2 Sulfur dichloride 1 A1 525 432 -93 1.216
SCl2 Sulfur dichloride 1 A1 525 432 -93 1.216
SCl2 Sulfur dichloride 1 A1 525 432 -93 1.216
SCl2 Sulfur dichloride 1 A1 525 432 -93 1.216
SCl2 Sulfur dichloride 2 A1 208 152 -56 1.373
SCl2 Sulfur dichloride 2 A1 208 152 -56 1.373
SCl2 Sulfur dichloride 2 A1 208 152 -56 1.373
SCl2 Sulfur dichloride 2 A1 208 152 -56 1.373
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.257
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.257
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.257
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.257
S8 Octasulfur 1 A1 475 394 -81 1.205
S8 Octasulfur 2 A1 218 171 -47 1.274
S8 Octasulfur 3 B1 411 332 -79 1.238
S8 Octasulfur 4 B2 243 195 -48 1.248
S8 Octasulfur 8 E2 152 125 -27 1.221
S8 Octasulfur 11 E3 248 195 -53 1.273
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
NCl nitrogen monochloride 1 Σ 828 681 -147 1.215
S3- Sulfur trimer anion 3 B2 594 468 -126 1.269
S3 Sulfur trimer 1 A1 581 482 -99 1.205
S3 Sulfur trimer 2 A1 281 205 -76 1.373
S3 Sulfur trimer 3 B2 680 536 -144 1.268
MgOH magnesium hydroxide 3 Π 188 354 166 0.531
PO2 Phosphorus dioxide 1 A1 1076 847 -229 1.270
PO2 Phosphorus dioxide 2 A1 397 317 -80 1.252
PO2 Phosphorus dioxide 3 B2 1328 884 -443 1.501
SiH- silicon monohydride anion 1 Σ 2175 1636 -539 1.329
SiH- silicon monohydride anion 1 Σ 2175 1636 -539 1.329
SiH- silicon monohydride anion 1 Σ 2175 1636 -539 1.329
SiH- silicon monohydride anion 1 Σ 2175 1636 -539 1.329
ND3 Ammonia-d3 2 A1 748 287 -461 2.608
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.324
AlCl Aluminum monochloride 1 Σ 482 400 -81 1.203
H2S2 HSSH 3 A 515 428 -86 1.201
HOClO Chlorous acid 3 A 978 722 -256 1.354
F3PO Phosphoryl fluoride 1 A1 1417 1122 -295 1.263
F3PO Phosphoryl fluoride 2 A1 873 694 -179 1.259
F3PO Phosphoryl fluoride 3 A1 472 343 -129 1.375
F3PO Phosphoryl fluoride 5 E 482 326 -156 1.479
F3PO Phosphoryl fluoride 6 E 336 225 -111 1.494
AlFCl2 Aluminum dichloride fluoride 2 A1 450 372 -78 1.211
KrF2 Krypton difluoride 3 Πu 235 178 -57 1.318
SF5Cl sulfur chloropentafluoride 2 A1 707 573 -134 1.235
SF5Cl sulfur chloropentafluoride 3 A1 602 422 -180 1.425
SF5Cl sulfur chloropentafluoride 4 A1 402 290 -112 1.388
SF5Cl sulfur chloropentafluoride 5 B1 625 305 -320 2.047
SF5Cl sulfur chloropentafluoride 7 B2 505 215 -290 2.347
SF5Cl sulfur chloropentafluoride 9 E 579 361 -218 1.605
SF5Cl sulfur chloropentafluoride 10 E 441 268 -173 1.644
SF5Cl sulfur chloropentafluoride 11 E 397 164 -233 2.414
ClONO2 Chlorine nitrate 7 A' 273 223 -50 1.223
SO Sulfur monoxide 1 Σ 1151 947 -204 1.215
SO Sulfur monoxide 1 Σ 1151 947 -204 1.215
SO Sulfur monoxide 1 Σ 1151 947 -204 1.215
SO Sulfur monoxide 1 Σ 1151 947 -204 1.215
FO2 Dioxygen monofluoride 2 A' 579 338 -241 1.715
FO2 Dioxygen monofluoride 3 A' 376 192 -184 1.956
SiCl Clorosilylidyne 1 Σ 536 438 -98 1.223
NBr nitrogen monobromide 1 Σ 692 573 -119 1.208
H3O+ hydronium 2 A1 954 620 -335 1.541
ZnH2 Zinc hydride 3 Πu 633 491 -142 1.289
HPO HPO 2 A' 1188 980 -208 1.212
HS2 Thiosulfeno radical 3 A' 596 481 -115 1.240
SCl sulfur monochloride 1 Σ 575 468 -107 1.229
SCl sulfur monochloride 1 Σ 575 468 -107 1.229
SO+ sulfur monoxide cation 1 Σ 1360 1090 -270 1.247
SCl sulfur monochloride 1 Σ 575 468 -107 1.229
SCl sulfur monochloride 1 Σ 575 468 -107 1.229
S2 Sulfur diatomic 1 Σg 726 596 -129 1.217
PF+ phosphorus monofluoride cation 1 Σ 1053 863 -191 1.221
CHBr bromomethylene 3 A' 676 557 -119 1.214
PCl phosphorus chloride 1 Σ 577 445 -132 1.298
ClOO chloroperoxy radical 2 A' 414 249 -165 1.664
ClOO chloroperoxy radical 3 A' 201 122 -79 1.651
SiCl3 trichlorosilyl radical 1 A1 470 386 -84 1.219
BCl boron monochloride 1 Σ 840 682 -158 1.232
OBrO OBrO 1 A1 799 640 -159 1.248
OBrO OBrO 2 A1 312 247 -65 1.265
OBrO OBrO 3 B2 849 656 -193 1.295
GeH2 germylene 1 A1 1856 914 -942 2.031
GeH2 germylene 2 A1 916 1793 877 0.511
H2OH2O water dimer 7 A' 143 216 73 0.661
H2OH2O water dimer 8 A' 103 163 60 0.633
H2OH2O water dimer 11 A" 108 160 52 0.674
H2OH2O water dimer 12 A" 88 132 44 0.666
ClS2 Sulfur chloride 1 A' 662 530 -132 1.248
ClS2 Sulfur chloride 2 A' 450 355 -95 1.267
ClS2 Sulfur chloride 3 A' 196 162 -34 1.208
H2POH Phosphinous acid 9 A" 375 246 -129 1.526
ZnCH3 Zinc monomethyl 6 E 315 619 304 0.509
SSO Disulfur monoxide 1 A' 1166 897 -269 1.300
SSO Disulfur monoxide 2 A' 679 529 -150 1.283
SSO Disulfur monoxide 3 A' 380 282 -98 1.349