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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 B3LYP/CEP-31G
Calculated values were scaled by 0.9684.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
CH3CONH2 Acetamide 20 A 259 407 149 0.635
CH3COOH Acetic acid 11 A' 657 531 -126 1.238
CH3OH Methyl alcohol 12 A" 200 310 110 0.645
CH3OH Methyl alcohol 12 A" 200 312 112 0.641
CH3OH Methyl alcohol 12 A" 200 310 110 0.645
CH3OH Methyl alcohol 12 A" 200 312 112 0.641
CH3COCH3 Acetone 12 A2 77 43 -34 1.801
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 702 -304 1.434
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 274 -108 1.396
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 224 -84 1.377
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 234 -99 1.423
C2H6O2S Dimethyl sulfone 6 A1 1013 713 -300 1.421
C2H6O2S Dimethyl sulfone 7 A1 703 531 -172 1.323
C2H6O2S Dimethyl sulfone 8 A1 496 292 -204 1.697
C2H6O2S Dimethyl sulfone 9 A1 294 196 -98 1.503
C2H6O2S Dimethyl sulfone 13 A2 326 205 -121 1.587
C2H6O2S Dimethyl sulfone 17 B1 1269 1003 -266 1.266
C2H6O2S Dimethyl sulfone 18 B1 986 796 -190 1.238
C2H6O2S Dimethyl sulfone 19 B1 396 245 -151 1.615
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.813
C2H6O2S Dimethyl sulfone 26 B2 771 612 -159 1.261
C2H6O2S Dimethyl sulfone 27 B2 465 287 -178 1.618
CH3NH2 methyl amine 9 A' 780 535 -245 1.457
CH3CH2NH2 Ethylamine 13 A' 773 563 -210 1.373
CHONH2 formamide 12 A" 289 501 212 0.576
HNCO Isocyanic acid 4 A' 777 541 -235 1.435
HNCO Isocyanic acid 5 A' 577 318 -259 1.813
CH3SCH3 Dimethyl sulfide 7 A1 282 228 -54 1.235
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 216 -60 1.276
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 217 -59 1.274
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 216 -60 1.276
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 217 -59 1.274
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.213
CH2CF2 Ethene, 1,1-difluoro- 8 B1 611 508 -103 1.202
CH3NO2 Methane, nitro- 11 A" 1583 3097 1514 0.511
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.468
C3F8 perfluoropropane 13 A2 276 201 -75 1.373
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 511 -121 1.237
C2F6 hexafluoroethane 4 A1u 68 49 -19 1.382
CH3COOCH3 methyl acetate 17 A' 303 251 -52 1.205
CH3COOCH3 methyl acetate 26 A" 136 101 -35 1.340
CH3COOCH3 methyl acetate 27 A" 110 53 -57 2.087
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 96 -22 1.235
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.829
CH3OCHO methyl formate 12 A' 318 264 -54 1.206
CH3OCHO methyl formate 18 A" 130 106 -24 1.229
C5H12 Pentane 23 A2 131 101 -30 1.299
C4H8O Furan, tetrahydro- 17 A 286 233 -53 1.227
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 153 -40 1.262
C4H9N Pyrrolidine 36 A" 65 31 -34 2.124
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.304
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.242
C5H8 Cyclopentene 18 A' 254 160 -94 1.592
C4H8 cyclobutane 6 A1 199 152 -47 1.310
C2H4O3 trioxolane124 21 B 193 131 -62 1.475
N2H4 Hydrazine 6 A 780 600 -180 1.300
N2H4 Hydrazine 12 B 966 555 -411 1.742
C4H6O2 2,3-Butanedione 9 Ag 614 504 -110 1.217
C4H6O2 2,3-Butanedione 21 Bg 240 88 -152 2.731
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.695
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 12 A' 687 563 -124 1.221
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.311
C2H3NO3 Oxamic acid 16 A" 984 764 -220 1.287
C2H3NO3 Oxamic acid 17 A" 815 638 -177 1.277
C2H3NO3 Oxamic acid 18 A" 745 605 -140 1.232
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.419
C3H6O Oxetane 7 A1 1018 842 -176 1.209
C3H6O Oxetane 23 B2 1228 955 -273 1.286
C3O2 Carbon suboxide 7 Πu 61 172 111 0.355
HCNO fulminic acid 5 Π 224 354 130 0.633
C6H10 1,5-Hexadiene 14 Ag 351 258 -93 1.359
C6H10 1,5-Hexadiene 29 Bg 264 154 -110 1.715
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.215
COBr2 Carbonic dibromide 4 B1 757 468 -289 1.619
COBr2 Carbonic dibromide 6 B2 512 324 -188 1.582
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.300
CH3ONO Methyl nitrite 15 A" 186 154 -32 1.206
CH3SSCH3 Disulfide, dimethyl 10 A 509 419 -90 1.214
CH3SSCH3 Disulfide, dimethyl 11 A 240 191 -49 1.259
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.585
CH3SSCH3 Disulfide, dimethyl 23 B 274 215 -59 1.273
CH2D2 methane-d2 6 B1 3013 2257 -756 1.335
CH2D2 methane-d2 8 B2 2234 3051 817 0.732
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.218
CH3SiH3 methyl silane 6 A2 187 148 -39 1.264
CaO Calcium monoxide 1 Σ 732 553 -179 1.323
LiOH lithium hydroxide 3 Π 257 479 222 0.536
SiF2 Silicon difluoride 1 A1 855 697 -158 1.227
SiF2 Silicon difluoride 2 A1 345 277 -68 1.245
SiF2 Silicon difluoride 3 B2 870 710 -161 1.227
SiF2 Silicon difluoride 2 A1 278 189 -89 1.471
GeH3CH3 methyl germane 6 A2 157 128 -29 1.231
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.311
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.311
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
Si2H6 disilane 4 A1u 131 102 -29 1.284
CCl2 dichloromethylene 2 A1 335 269 -66 1.246
CCl2 dichloromethylene 3 B2 758 619 -139 1.224
C2H Ethynyl radical 3 Π 372 753 382 0.493
CH3OO methylperoxy radical 12 A" 170 104 -66 1.629
CF2 Difluoromethylene 2 A1 667 554 -113 1.205
C4H9N Cyclobutylamine 21 A' 174 137 -37 1.273
SF6 Sulfur Hexafluoride 1 A1g 774 535 -239 1.446
SF6 Sulfur Hexafluoride 2 Eg 642 509 -133 1.261
SF6 Sulfur Hexafluoride 3 T1u 948 772 -175 1.227
SF6 Sulfur Hexafluoride 4 T1u 616 367 -249 1.677
SF6 Sulfur Hexafluoride 5 T2g 525 313 -212 1.675
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.634
CH2OH Hydroxymethyl radical 9 A 234 351 117 0.667
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.314
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 165 -99 1.598
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 111 -247 3.236
SO2F2 Sulfuryl fluoride 1 A1 1269 813 -456 1.561
SO2F2 Sulfuryl fluoride 2 A1 848 592 -256 1.431
SO2F2 Sulfuryl fluoride 3 A1 544 301 -243 1.805
SO2F2 Sulfuryl fluoride 4 A1 385 208 -177 1.848
SO2F2 Sulfuryl fluoride 5 A2 388 205 -183 1.892
SO2F2 Sulfuryl fluoride 6 B1 885 624 -261 1.419
SO2F2 Sulfuryl fluoride 7 B1 539 281 -258 1.918
SO2F2 Sulfuryl fluoride 8 B2 1502 907 -595 1.656
SO2F2 Sulfuryl fluoride 9 B2 553 301 -252 1.836
HCCF Fluoroacetylene 5 Π 367 292 -75 1.258
H2CCCCH2 Butatriene 16 B3g 330 163 -167 2.021
OH- hydroxide anion 1 Σ 3738 3301 -437 1.132
NF2 Difluoroamino radical 2 A1 573 469 -104 1.222
CF Fluoromethylidyne 1 Σ 1308 1058 -250 1.236
CCl carbon monochloride 1 Σ 877 714 -163 1.228
CCl+ carbon monochloride cation 1 Σ 1175 973 -202 1.207
SiH2Cl2 dichlorosilane 3 A1 527 428 -99 1.231
SiH2Cl2 dichlorosilane 4 A1 188 150 -38 1.252
SiH2Cl2 dichlorosilane 9 B2 590 481 -109 1.225
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.292
SeO2 Selenium dioxide 1 A1 922 758 -164 1.216
SeO2 Selenium dioxide 2 A1 373 285 -88 1.308
SeO2 Selenium dioxide 3 B2 966 784 -182 1.232
SO2 Sulfur dioxide 1 A1 1151 845 -306 1.362
SO2 Sulfur dioxide 2 A1 518 362 -156 1.432
SO2 Sulfur dioxide 3 B2 1362 919 -442 1.481
SO3 Sulfur trioxide 1 A1' 1065 703 -362 1.516
SO3 Sulfur trioxide 2 A2" 498 247 -251 2.020
SO3 Sulfur trioxide 3 E' 1391 882 -509 1.578
SO3 Sulfur trioxide 4 E' 530 300 -230 1.767
SeS- selenium monosulfide anion 1 Σ 469 381 -88 1.230
AlCl3 Aluminum trichloride 4 E' 150 122 -28 1.229
KCl Potassium Chloride 1 Σ 281 229 -52 1.225
C2Cl2 dichloroacetylene 4 Πg 333 193 -140 1.726
C2Cl2+ dichloroacetylene cation 4 Πg 318 262 -56 1.215
C2Cl2+ dichloroacetylene cation 5 Πu 233 165 -68 1.413
HClO4 perchloric acid 2 A' 1307 999 -308 1.308
HClO4 perchloric acid 3 A' 1180 672 -508 1.755
HClO4 perchloric acid 4 A' 1038 592 -446 1.754
HClO4 perchloric acid 5 A' 711 449 -262 1.583
HClO4 perchloric acid 6 A' 569 267 -302 2.133
HClO4 perchloric acid 7 A' 548 255 -293 2.148
HClO4 perchloric acid 8 A' 405 192 -213 2.108
HClO4 perchloric acid 9 A" 1242 670 -572 1.855
HClO4 perchloric acid 10 A" 576 267 -309 2.160
HClO4 perchloric acid 11 A" 408 198 -210 2.065
HClO4 perchloric acid 12 A" 191 44 -147 4.379
ClFO3 Perchloryl fluoride 1 A1 1061 614 -447 1.728
ClFO3 Perchloryl fluoride 2 A1 715 480 -235 1.490
ClFO3 Perchloryl fluoride 3 A1 549 254 -295 2.164
ClFO3 Perchloryl fluoride 4 E 1315 687 -628 1.914
ClFO3 Perchloryl fluoride 5 E 589 270 -319 2.182
ClFO3 Perchloryl fluoride 6 E 405 185 -220 2.186
SiO2 silicon dioxide 3 Πu 273 226 -47 1.208
BF3+ boron trifluoride cation 3 E' 1662 735 -926 2.260
BF3+ boron trifluoride cation 4 E' 411 -300 -711 -1.368
NaBr Sodium Bromide 1 Σ 302 246 -56 1.226
PF5 Phosphorus pentafluoride 1 A1' 816 586 -230 1.392
PF5 Phosphorus pentafluoride 4 A2" 575 408 -167 1.410
PF5 Phosphorus pentafluoride 5 E' 1024 802 -222 1.278
PF5 Phosphorus pentafluoride 6 E' 533 371 -162 1.435
PF5 Phosphorus pentafluoride 7 E' 174 107 -67 1.626
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.463
NH3 Ammonia 2 A1 950 416 -534 2.284
H2SO4 Sulfuric acid 3 A 1136 773 -363 1.469
H2SO4 Sulfuric acid 4 A 831 566 -266 1.470
H2SO4 Sulfuric acid 5 A 548 313 -235 1.753
H2SO4 Sulfuric acid 6 A 422 283 -139 1.492
H2SO4 Sulfuric acid 7 A 379 223 -155 1.696
H2SO4 Sulfuric acid 8 A 224 175 -49 1.277
H2SO4 Sulfuric acid 10 B 1452 1114 -338 1.304
H2SO4 Sulfuric acid 11 B 1157 851 -306 1.359
H2SO4 Sulfuric acid 12 B 882 612 -270 1.440
H2SO4 Sulfuric acid 13 B 558 301 -257 1.852
H2SO4 Sulfuric acid 14 B 506 288 -218 1.756
H2SO4 Sulfuric acid 15 B 288 193 -95 1.491
SOCl2 thionyl chloride 1 A' 1251 912 -339 1.372
SOCl2 thionyl chloride 2 A' 492 370 -122 1.329
SOCl2 thionyl chloride 3 A' 344 244 -100 1.412
SOCl2 thionyl chloride 4 A' 194 122 -72 1.596
SOCl2 thionyl chloride 5 A" 455 362 -93 1.256
SOCl2 thionyl chloride 6 A" 284 205 -79 1.382
PCl3 Phosphorus trichloride 1 A1 504 416 -88 1.210
PCl3 Phosphorus trichloride 2 A1 252 189 -63 1.334
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.431
H2O2 Hydrogen peroxide 4 A 371 61 -310 6.053
KBr Potassium Bromide 1 Σ 213 171 -42 1.249
Cl2 Chlorine diatomic 1 Σg 560 457 -102 1.224
Cl2 Chlorine diatomic 1 Σg 560 457 -102 1.224
Cl2 Chlorine diatomic 1 Σg 560 457 -102 1.224
Cl2 Chlorine diatomic 1 Σg 560 457 -102 1.224
HN3 hydrogen azide 5 A' 534 441 -93 1.211
HN3 hydrogen azide 6 A" 607 486 -121 1.250
MgF2 Magnesium fluoride 3 Πu 165 116 -49 1.426
F2SO Thionyl Fluoride 1 A' 1335 955 -380 1.398
F2SO Thionyl Fluoride 2 A' 808 625 -183 1.294
F2SO Thionyl Fluoride 3 A' 530 335 -196 1.584
F2SO Thionyl Fluoride 4 A' 378 213 -165 1.774
F2SO Thionyl Fluoride 5 A" 747 590 -157 1.266
F2SO Thionyl Fluoride 6 A" 393 254 -138 1.545
FOOF Perfluoroperoxide 1 A 1210 936 -274 1.293
NF3 Nitrogen trifluoride 4 E 492 406 -86 1.212
PF3 Phosphorus trifluoride 1 A1 892 706 -186 1.264
PF3 Phosphorus trifluoride 2 A1 487 337 -150 1.445
PF3 Phosphorus trifluoride 3 E 860 694 -166 1.240
PF3 Phosphorus trifluoride 4 E 344 247 -97 1.392
SF4 Sulfur tetrafluoride 1 A1 892 669 -223 1.333
SF4 Sulfur tetrafluoride 3 A1 532 332 -200 1.601
SF4 Sulfur tetrafluoride 4 A1 228 102 -126 2.226
SF4 Sulfur tetrafluoride 5 A2 412 316 -96 1.304
SF4 Sulfur tetrafluoride 6 B1 865 667 -197 1.296
SF4 Sulfur tetrafluoride 7 B1 353 237 -116 1.492
SF4 Sulfur tetrafluoride 9 B2 475 350 -125 1.355
SiF4 Silicon tetrafluoride 1 A1 800 625 -175 1.280
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.370
SiF4 Silicon tetrafluoride 4 T2 389 300 -89 1.296
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.203
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.203
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.203
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.203
AsF5 Arsenic pentafluoride 1 A1' 734 569 -165 1.291
AsF5 Arsenic pentafluoride 4 A2" 400 325 -75 1.230
AsF5 Arsenic pentafluoride 5 E' 811 666 -145 1.218
AsF5 Arsenic pentafluoride 6 E' 372 293 -79 1.271
AsF5 Arsenic pentafluoride 7 E' 123 96 -27 1.278
AsF5 Arsenic pentafluoride 8 E" 386 306 -80 1.260
BeF2 Beryllium fluoride 1 Σg 769 635 -135 1.212
BrF3 Bromine trifluoride 1 A1 675 548 -127 1.233
BrF3 Bromine trifluoride 2 A1 552 458 -94 1.205
BrF3 Bromine trifluoride 3 A1 242 161 -81 1.503
BrF3 Bromine trifluoride 4 B1 242 200 -42 1.209
BrF3 Bromine trifluoride 6 B2 350 253 -97 1.381
HSO3F Fluorosulfonic acid 2 A 1486 1103 -383 1.348
HSO3F Fluorosulfonic acid 3 A 1243 884 -359 1.407
HSO3F Fluorosulfonic acid 4 A 1150 794 -356 1.448
HSO3F Fluorosulfonic acid 5 A 896 611 -285 1.467
HSO3F Fluorosulfonic acid 6 A 823 575 -248 1.432
HSO3F Fluorosulfonic acid 7 A 562 306 -256 1.834
HSO3F Fluorosulfonic acid 8 A 551 296 -255 1.864
HSO3F Fluorosulfonic acid 9 A 518 288 -230 1.797
HSO3F Fluorosulfonic acid 10 A 409 251 -158 1.626
HSO3F Fluorosulfonic acid 11 A 390 220 -170 1.773
HSO3F Fluorosulfonic acid 12 A 266 149 -117 1.786
KF Potassium Fluoride 1 Σ 428 345 -83 1.240
FNO3 Fluorine nitrate 7 A' 303 248 -55 1.224
FNO3 Fluorine nitrate 9 A" 152 124 -28 1.225
BrF5 bromine pentafluoride 1 A1 683 521 -162 1.312
BrF5 bromine pentafluoride 2 A1 587 464 -123 1.266
BrF5 bromine pentafluoride 3 A1 369 245 -124 1.507
BrF5 bromine pentafluoride 4 B1 312 219 -93 1.424
BrF5 bromine pentafluoride 6 B2 281 151 -130 1.855
BrF5 bromine pentafluoride 8 E 415 271 -144 1.531
BrF5 bromine pentafluoride 9 E 237 167 -70 1.423
ClF3 Chlorine trifluoride 1 A1 752 596 -156 1.262
ClF3 Chlorine trifluoride 2 A1 529 430 -99 1.229
ClF3 Chlorine trifluoride 3 A1 328 185 -143 1.775
ClF3 Chlorine trifluoride 4 B1 328 224 -104 1.465
ClF3 Chlorine trifluoride 6 B2 442 279 -163 1.586
Cl2O Dichlorine monoxide 2 A1 296 243 -53 1.218
SO2Cl2 Sulfuryl chloride 1 A1 1205 783 -422 1.538
SO2Cl2 Sulfuryl chloride 2 A1 577 378 -199 1.528
SO2Cl2 Sulfuryl chloride 3 A1 408 247 -161 1.651
SO2Cl2 Sulfuryl chloride 4 A1 218 123 -95 1.766
SO2Cl2 Sulfuryl chloride 5 A2 282 165 -117 1.709
SO2Cl2 Sulfuryl chloride 6 B1 586 399 -187 1.469
SO2Cl2 Sulfuryl chloride 7 B1 388 228 -160 1.705
SO2Cl2 Sulfuryl chloride 8 B2 1434 886 -548 1.619
SO2Cl2 Sulfuryl chloride 9 B2 362 218 -144 1.664
GeCl Germanium monochloride 1 Σ 408 334 -74 1.222
N2O Nitrous oxide 3 Π 589 433 -156 1.360
SiHCl3 Trichlorosilane 2 A1 499 399 -100 1.251
SiHCl3 Trichlorosilane 3 A1 254 199 -55 1.273
SiHCl3 Trichlorosilane 5 E 600 494 -106 1.214
SiHCl3 Trichlorosilane 6 E 176 140 -36 1.262
Cl3PO Phosphoryl chloride 1 A1 1322 969 -353 1.364
Cl3PO Phosphoryl chloride 2 A1 481 354 -127 1.357
Cl3PO Phosphoryl chloride 3 A1 266 185 -81 1.441
Cl3PO Phosphoryl chloride 4 E 590 447 -143 1.320
Cl3PO Phosphoryl chloride 5 E 333 229 -104 1.455
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.428
SiCl4 Silane, tetrachloro- 1 A1 424 328 -96 1.292
SiCl4 Silane, tetrachloro- 2 E 150 115 -35 1.300
SiCl4 Silane, tetrachloro- 3 T2 621 510 -111 1.218
SiCl4 Silane, tetrachloro- 4 T2 221 173 -48 1.277
PCl5 Phosphorus pentachloride 1 A1' 395 292 -103 1.353
PCl5 Phosphorus pentachloride 2 A1' 370 235 -135 1.576
PCl5 Phosphorus pentachloride 3 A2" 465 373 -92 1.246
PCl5 Phosphorus pentachloride 4 A2" 299 221 -78 1.351
PCl5 Phosphorus pentachloride 5 E' 592 437 -155 1.353
PCl5 Phosphorus pentachloride 6 E' 273 195 -78 1.397
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.683
PCl5 Phosphorus pentachloride 8 E" 261 189 -72 1.381
NCl3 nitrogen trichloride 4 E 257 210 -47 1.223
S2Cl2 Disulfur dichloride 6 B 244 177 -67 1.377
S2Cl2 Disulfur dichloride 5 B 461 383 -78 1.204
S2Cl2 Disulfur dichloride 4 A 95 73 -22 1.303
S2Cl2 Disulfur dichloride 3 A 202 151 -51 1.334
S2Cl2 Disulfur dichloride 2 A 466 383 -83 1.217
S2Cl2 Disulfur dichloride 1 A 546 438 -108 1.247
OClO Chlorine dioxide 1 A1 946 665 -281 1.422
OClO Chlorine dioxide 2 A1 448 268 -180 1.674
OClO Chlorine dioxide 3 B2 1110 682 -428 1.627
GeCl2 Germanium dichloride 1 A1 409 339 -70 1.206
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.253
S8 Octasulfur 1 A1 475 392 -83 1.211
S8 Octasulfur 2 A1 218 167 -51 1.305
S8 Octasulfur 3 B1 411 316 -95 1.301
S8 Octasulfur 4 B2 243 189 -54 1.287
S8 Octasulfur 5 E1 471 389 -82 1.211
S8 Octasulfur 6 E1 191 150 -41 1.273
S8 Octasulfur 7 E2 475 394 -81 1.205
S8 Octasulfur 8 E2 152 115 -37 1.317
S8 Octasulfur 10 E3 437 352 -85 1.240
S8 Octasulfur 11 E3 248 191 -57 1.297
N2O4 Dinitrogen tetroxide 9 B2u 265 214 -51 1.240
N2O3 Dinitrogen trioxide 9 A" 63 122 59 0.516
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.222
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.222
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.222
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.222
SCl2 Sulfur dichloride 2 A1 208 151 -57 1.378
SCl2 Sulfur dichloride 2 A1 208 151 -57 1.378
SCl2 Sulfur dichloride 2 A1 208 151 -57 1.378
SCl2 Sulfur dichloride 2 A1 208 151 -57 1.378
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
SiF silicon monofluoride 1 Σ 857 678 -179 1.265
NS Mononitrogen monosulfide 1 Σ 1219 992 -226 1.228
Li2O dilithium oxide 3 Πu 112 172 60 0.649
C3 carbon trimer 3 Πu 63 330 267 0.192
C3 carbon trimer 3 Πu 63 330 267 0.192
C3 carbon trimer 3 Πu 63 330 267 0.192
C3 carbon trimer 3 Πu 63 330 267 0.192
PO2 Phosphorus dioxide 1 A1 1076 801 -275 1.343
PO2 Phosphorus dioxide 2 A1 397 302 -95 1.316
PO2 Phosphorus dioxide 3 B2 1328 745 -582 1.781
CaOH Calcium monohydroxide 2 Σ 353 537 184 0.657
C4 Carbon tetramer 4 Πg 323 482 159 0.670
P4 Phosphorus tetramer 2 E 361 291 -70 1.240
P4 Phosphorus tetramer 3 T2 467 376 -91 1.242
AlS Aluminum sulfide 1 Σ 617 501 -116 1.232
PS phosphorus sulfide 1 Σ 739 613 -126 1.206
MgOH magnesium hydroxide 3 Π 188 340 152 0.553
S3- Sulfur trimer anion 3 B2 594 457 -137 1.299
S3 Sulfur trimer 1 A1 581 478 -103 1.216
S3 Sulfur trimer 2 A1 281 198 -83 1.419
S3 Sulfur trimer 3 B2 680 529 -151 1.285
P2H4 H2PPH2 7 A 169 132 -37 1.283
Fe(CO)5 Iron pentacarbonyl 15 E' 74 47 -27 1.584
H2S2 HSSH 3 A 515 426 -88 1.207
H2S2 HSSH 4 A 417 321 -97 1.302
SiH3Cl chlorosilane 3 A1 551 443 -108 1.243
F3PO Phosphoryl fluoride 1 A1 1417 1049 -368 1.351
F3PO Phosphoryl fluoride 2 A1 873 624 -249 1.400
F3PO Phosphoryl fluoride 3 A1 472 327 -145 1.442
F3PO Phosphoryl fluoride 4 E 991 751 -240 1.320
F3PO Phosphoryl fluoride 5 E 482 306 -176 1.573
F3PO Phosphoryl fluoride 6 E 336 218 -118 1.543
ND3 Ammonia-d3 2 A1 748 319 -429 2.348
SiCl2 Dichlorosilylene 1 A1 522 421 -100 1.238
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.320
SiCl2 Dichlorosilylene 3 B2 509 419 -90 1.215
AlCl Aluminum monochloride 1 Σ 482 381 -101 1.264
AlF Aluminum monofluoride 1 Σ 802 667 -135 1.203
BF Boron monofluoride 1 Σ 1402 1144 -258 1.226
KrF2 Krypton difluoride 3 Πu 235 172 -63 1.367
SiH- silicon monohydride anion 1 Σ 2175 1633 -542 1.332
SiH- silicon monohydride anion 1 Σ 2175 1632 -543 1.333
SiH- silicon monohydride anion 1 Σ 2175 1633 -542 1.332
SiH- silicon monohydride anion 1 Σ 2175 1632 -543 1.333
SiH3F monofluorosilane 3 A1 872 712 -160 1.224
AlFCl2 Aluminum dichloride fluoride 2 A1 450 361 -89 1.246
SF5Cl sulfur chloropentafluoride 1 A1 855 679 -176 1.259
SF5Cl sulfur chloropentafluoride 2 A1 707 508 -199 1.391
SF5Cl sulfur chloropentafluoride 3 A1 602 400 -202 1.505
SF5Cl sulfur chloropentafluoride 4 A1 402 276 -126 1.456
SF5Cl sulfur chloropentafluoride 5 B1 625 300 -325 2.086
SF5Cl sulfur chloropentafluoride 7 B2 505 211 -294 2.395
SF5Cl sulfur chloropentafluoride 8 E 909 741 -168 1.227
SF5Cl sulfur chloropentafluoride 9 E 579 349 -230 1.659
SF5Cl sulfur chloropentafluoride 10 E 441 266 -175 1.660
SF5Cl sulfur chloropentafluoride 11 E 397 165 -232 2.412
SF2 sulfur difluoride 1 A1 839 689 -149 1.217
SF2 sulfur difluoride 2 A1 355 244 -111 1.455
SF2 sulfur difluoride 3 B2 813 673 -141 1.209
AlF2Cl Aluminum chloride difluoride 3 A1 250 201 -49 1.242
AlF2Cl Aluminum chloride difluoride 6 B2 200 158 -42 1.270
HPO HPO 2 A' 1188 944 -244 1.258
SO Sulfur monoxide 1 Σ 1151 917 -234 1.255
SO+ sulfur monoxide cation 1 Σ 1360 1048 -312 1.297
BrCl Bromine monochloride 1 Σ 444 369 -75 1.204
HOClO Chlorous acid 3 A 978 693 -285 1.411
HOClO Chlorous acid 4 A 592 487 -105 1.216
SiCl Clorosilylidyne 1 Σ 536 422 -114 1.270
H3O+ hydronium 2 A1 954 662 -292 1.441
PO- phosphorus monoxide anion 1 Σ 1000 817 -183 1.224
PO Phosphorus monoxide 1 Σ 1233 996 -238 1.238
PO Phosphorus monoxide 1 Σ 1233 996 -238 1.239
PO Phosphorus monoxide 1 Σ 1233 996 -238 1.238
PO Phosphorus monoxide 1 Σ 1233 996 -238 1.239
PO+ phosphorus monoxide cation 1 Σ 1405 1143 -262 1.230
AlO Aluminum monoxide 1 Σ 979 783 -197 1.251
HS2 Thiosulfeno radical 3 A' 596 476 -120 1.253
ClONO2 Chlorine nitrate 7 A' 273 207 -67 1.322
MgCl magnesium monochloride 1 Σ 462 380 -82 1.217
SCl sulfur monochloride 1 Σ 575 466 -108 1.233
SCl sulfur monochloride 1 Σ 575 466 -108 1.233
SCl sulfur monochloride 1 Σ 575 466 -108 1.233
SCl sulfur monochloride 1 Σ 575 466 -108 1.233
CaCl calcium monochloride 1 Σ 368 290 -78 1.268
PF phosphorus monofluoride 1 Σ 847 676 -171 1.252
PF+ phosphorus monofluoride cation 1 Σ 1053 786 -267 1.340
SF Monosulfur monofluoride 1 Σ 838 695 -142 1.205
PCl phosphorus chloride 1 Σ 577 441 -136 1.308
ClOO chloroperoxy radical 2 A' 414 182 -232 2.279
ClOO chloroperoxy radical 3 A' 201 87 -115 2.324
SiCl3 trichlorosilyl radical 1 A1 470 363 -107 1.294
SiCl3 trichlorosilyl radical 3 E 582 462 -120 1.260
BCl boron monochloride 1 Σ 840 677 -163 1.241
SSO Disulfur monoxide 1 A' 1166 851 -316 1.371
SSO Disulfur monoxide 2 A' 679 526 -153 1.292
SSO Disulfur monoxide 3 A' 380 277 -103 1.374
OBrO OBrO 1 A1 799 618 -181 1.293
OBrO OBrO 2 A1 312 225 -88 1.390
OBrO OBrO 3 B2 849 589 -260 1.441
S2 Sulfur diatomic 1 Σg 726 588 -137 1.234
H2OH2O water dimer 7 A' 143 228 85 0.626
H2OH2O water dimer 8 A' 103 209 106 0.492
H2OH2O water dimer 10 A" 523 791 268 0.661
H2OH2O water dimer 11 A" 108 190 82 0.569
H2OH2O water dimer 12 A" 88 142 54 0.620
H2POH Phosphinous acid 6 A' 797 631 -166 1.263
H2POH Phosphinous acid 9 A" 375 248 -128 1.516
Mg2 Magnesium diatomic 1 Σg 51 36 -15 1.419
SF3 Sulfur trifluoride 1 A' 844 678 -165 1.244
Al2 Aluminum diatomic 1 Σg 286 234 -52 1.223
ClS2 Sulfur chloride 1 A' 662 523 -139 1.265
ClS2 Sulfur chloride 2 A' 450 355 -95 1.268
ClS2 Sulfur chloride 3 A' 196 159 -37 1.234
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.536