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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/6-31G
Calculated values were scaled by 0.962.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
CH3OH Methyl alcohol 12 A" 200 328 128 0.609
CH3OH Methyl alcohol 12 A" 200 331 131 0.605
CH3OH Methyl alcohol 12 A" 200 328 128 0.609
CH3OH Methyl alcohol 12 A" 200 331 131 0.605
C2H6O2S Dimethyl sulfone 26 B2 771 621 -150 1.241
C2H6O2S Dimethyl sulfone 27 B2 465 295 -170 1.579
C2H6O2S Dimethyl sulfone 6 A1 1013 775 -238 1.308
C2H6O2S Dimethyl sulfone 7 A1 703 540 -163 1.302
C2H6O2S Dimethyl sulfone 8 A1 496 334 -162 1.484
C2H6O2S Dimethyl sulfone 9 A1 294 209 -85 1.410
C2H6O2S Dimethyl sulfone 13 A2 326 197 -129 1.657
C2H6O2S Dimethyl sulfone 17 B1 1269 1034 -235 1.227
CH3CONH2 Acetamide 20 A 259 414 155 0.626
C2H6O2S Dimethyl sulfone 19 B1 396 262 -134 1.514
C2H6O2S Dimethyl sulfone 20 B1 262 156 -106 1.675
CH3COCH3 Acetone 12 A2 77 52 -25 1.486
CH3NH2 methyl amine 9 A' 780 560 -220 1.393
HNCO Isocyanic acid 4 A' 777 539 -238 1.441
HNCO Isocyanic acid 6 A" 656 537 -119 1.222
CH3CH2NH2 Ethylamine 13 A' 773 596 -177 1.298
CH3SCH3 Dimethyl sulfide 7 A1 282 233 -49 1.209
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.221
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.223
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.221
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.223
CHONH2 formamide 12 A" 289 514 225 0.561
N(CH3)3 Trimethylamine 7 A1 367 304 -63 1.208
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.270
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
CBr2F2 Methane, dibromodifluoro- 3 A1 140 293 153 0.477
C2F6 hexafluoroethane 4 A1u 68 53 -15 1.283
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.201
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.277
CH3COOCH3 methyl acetate 26 A" 136 90 -46 1.509
CH3COOCH3 methyl acetate 27 A" 110 49 -61 2.256
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 98 -20 1.210
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.827
CH3OCHO methyl formate 18 A" 130 86 -44 1.514
C5H12 Pentane 23 A2 131 108 -23 1.217
C4H8O Furan, tetrahydro- 17 A 286 238 -48 1.201
C4H9N Pyrrolidine 36 A" 65 47 -18 1.389
C4H8O2 1,4-Dioxane 19 Au 288 229 -59 1.259
CO2 Carbon dioxide 3 Πu 667 542 -125 1.231
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.218
C5H8 Cyclopentene 18 A' 254 113 -141 2.248
C4H8 cyclobutane 6 A1 199 143 -56 1.387
C2H4O3 trioxolane124 21 B 193 148 -45 1.303
HOCN cyanic acid 5 A' 460 380 -80 1.209
N2H4 Hydrazine 6 A 780 621 -159 1.257
N2H4 Hydrazine 12 B 966 566 -400 1.705
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.467
Cl2CS Thiophosgene 5 B2 816 679 -137 1.201
C3H6O Oxetane 23 B2 1228 941 -287 1.304
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.685
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 264 -64 1.241
C2H3NO3 Oxamic acid 16 A" 984 782 -202 1.258
C2H3NO3 Oxamic acid 17 A" 815 662 -153 1.231
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.014
C3O2 Carbon suboxide 7 Πu 61 142 81 0.430
C3H6O Oxetane 7 A1 1018 833 -185 1.221
HCNO fulminic acid 5 Π 224 350 126 0.641
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.340
C6H10 1,5-Hexadiene 29 Bg 264 174 -90 1.517
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
COBr2 Carbonic dibromide 6 B2 512 314 -198 1.629
COBr2 Carbonic dibromide 4 B1 757 480 -277 1.578
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 177 -50 1.280
C2F2 difluoroacetylene 4 Πg 270 153 -117 1.767
CH3ONO Methyl nitrite 15 A" 186 132 -54 1.407
CH3SSCH3 Disulfide, dimethyl 10 A 509 408 -101 1.248
CH3SSCH3 Disulfide, dimethyl 11 A 240 190 -50 1.262
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.580
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.267
CH2D2 methane-d2 6 B1 3013 2254 -759 1.337
CH2D2 methane-d2 8 B2 2234 3046 812 0.733
CaO Calcium monoxide 1 Σ 732 534 -198 1.370
GeO2 Germanium dioxide 3 Πu 196 124 -72 1.578
SiF2 Silicon difluoride 2 A1 345 276 -69 1.251
SiF2 Silicon difluoride 2 A1 278 216 -62 1.289
LiOH lithium hydroxide 3 Π 257 421 165 0.609
NaOH sodium hydroxide 3 Π 300 211 -89 1.422
C4H6O Cyclobutanone 12 A2 1163 944 -219 1.232
C4H6O Cyclobutanone 13 A2 909 660 -249 1.378
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.296
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.296
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.296
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.296
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.218
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.222
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.218
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.222
CCl2 dichloromethylene 2 A1 335 273 -62 1.227
CCl2 dichloromethylene 3 B2 758 584 -174 1.298
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
CH3OO methylperoxy radical 12 A" 170 115 -55 1.478
SF6 Sulfur Hexafluoride 1 A1g 774 579 -194 1.335
SF6 Sulfur Hexafluoride 4 T1u 616 376 -240 1.637
SF6 Sulfur Hexafluoride 5 T2g 525 316 -209 1.663
SF6 Sulfur Hexafluoride 6 T2u 347 206 -141 1.685
C4H9N Cyclobutylamine 21 A' 174 129 -45 1.354
CH2OH Hydroxymethyl radical 9 A 234 383 149 0.611
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 102 -256 3.510
OH- hydroxide anion 1 Σ 3738 3052 -687 1.225
OH Hydroxyl radical 1 Σ 3738 3332 -406 1.122
SiH2Cl2 dichlorosilane 3 A1 527 433 -94 1.216
SiH2Cl2 dichlorosilane 4 A1 188 152 -36 1.237
SiH2Cl2 dichlorosilane 9 B2 590 491 -99 1.203
SO2F2 Sulfuryl fluoride 1 A1 1269 879 -390 1.444
SO2F2 Sulfuryl fluoride 2 A1 848 638 -210 1.330
SO2F2 Sulfuryl fluoride 3 A1 544 338 -206 1.609
SO2F2 Sulfuryl fluoride 4 A1 385 218 -167 1.763
SO2F2 Sulfuryl fluoride 5 A2 388 221 -167 1.757
SO2F2 Sulfuryl fluoride 6 B1 885 689 -196 1.285
SO2F2 Sulfuryl fluoride 7 B1 539 310 -229 1.737
SO2F2 Sulfuryl fluoride 8 B2 1502 992 -510 1.514
SO2F2 Sulfuryl fluoride 9 B2 553 330 -223 1.677
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 874 -262 1.300
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 150 -114 1.761
NF2 Difluoroamino radical 2 A1 573 464 -109 1.236
CCl carbon monochloride 1 Σ 877 687 -190 1.276
CCl+ carbon monochloride cation 1 Σ 1175 968 -207 1.214
C4H6 Methylenecyclopropane 17 B1 360 294 -66 1.225
SeO2 Selenium dioxide 2 A1 373 305 -67 1.221
SO2 Sulfur dioxide 1 A1 1151 866 -286 1.330
SO2 Sulfur dioxide 2 A1 518 374 -143 1.383
SO2 Sulfur dioxide 3 B2 1362 965 -397 1.411
SO3 Sulfur trioxide 1 A1' 1065 741 -324 1.436
SO3 Sulfur trioxide 2 A2" 498 275 -223 1.812
SO3 Sulfur trioxide 3 E' 1391 946 -445 1.471
SO3 Sulfur trioxide 4 E' 530 335 -195 1.584
SeS- selenium monosulfide anion 1 Σ 469 373 -96 1.257
SeS Selenium monosulfide 1 Σ 556 450 -105 1.233
SOCl2 thionyl chloride 1 A' 1251 945 -306 1.324
SOCl2 thionyl chloride 2 A' 492 362 -130 1.360
SOCl2 thionyl chloride 3 A' 344 238 -106 1.445
SOCl2 thionyl chloride 4 A' 194 117 -77 1.655
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 203 -81 1.396
H2SO4 Sulfuric acid 15 B 288 182 -105 1.579
H2SO4 Sulfuric acid 14 B 506 307 -199 1.650
H2SO4 Sulfuric acid 13 B 558 324 -234 1.722
H2SO4 Sulfuric acid 12 B 882 653 -229 1.351
H2SO4 Sulfuric acid 11 B 1157 925 -232 1.251
H2SO4 Sulfuric acid 10 B 1452 1154 -299 1.259
H2SO4 Sulfuric acid 8 A 224 141 -83 1.583
H2SO4 Sulfuric acid 7 A 379 210 -168 1.801
H2SO4 Sulfuric acid 6 A 422 275 -147 1.535
H2SO4 Sulfuric acid 5 A 548 343 -205 1.599
H2SO4 Sulfuric acid 4 A 831 591 -240 1.407
H2SO4 Sulfuric acid 3 A 1136 835 -301 1.361
NH3 Ammonia 2 A1 950 440 -510 2.159
HN3 hydrogen azide 6 A" 607 505 -102 1.203
HF Hydrogen fluoride 1 Σ 4138 3597 -541 1.151
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.462
PF5 Phosphorus pentafluoride 7 E' 174 140 -34 1.241
PF5 Phosphorus pentafluoride 6 E' 533 383 -150 1.392
PF5 Phosphorus pentafluoride 4 A2" 575 414 -161 1.389
PF5 Phosphorus pentafluoride 1 A1' 816 641 -175 1.272
MgF2 Magnesium fluoride 3 Πu 165 108 -57 1.524
BF3+ boron trifluoride cation 4 E' 411 -190 -601 -2.166
BF3+ boron trifluoride cation 3 E' 1662 770 -891 2.157
FOOF Perfluoroperoxide 1 A 1210 889 -321 1.361
SiO2 silicon dioxide 3 Πu 273 173 -100 1.576
NF3 Nitrogen trifluoride 2 A1 647 535 -112 1.210
NF3 Nitrogen trifluoride 4 E 492 394 -98 1.248
ClFO3 Perchloryl fluoride 6 E 405 189 -216 2.138
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.397
SF4 Sulfur tetrafluoride 1 A1 892 702 -190 1.270
SF4 Sulfur tetrafluoride 3 A1 532 362 -170 1.468
SF4 Sulfur tetrafluoride 4 A1 228 93 -135 2.462
SF4 Sulfur tetrafluoride 5 A2 412 333 -79 1.236
SF4 Sulfur tetrafluoride 7 B1 353 265 -88 1.334
SF4 Sulfur tetrafluoride 9 B2 475 366 -109 1.297
ClFO3 Perchloryl fluoride 5 E 589 294 -295 2.000
ClFO3 Perchloryl fluoride 4 E 1315 744 -571 1.769
ClFO3 Perchloryl fluoride 3 A1 549 279 -270 1.967
ClFO3 Perchloryl fluoride 2 A1 715 505 -210 1.416
ClFO3 Perchloryl fluoride 1 A1 1061 648 -413 1.638
HClO4 perchloric acid 12 A" 191 -97 -288 -1.974
HClO4 perchloric acid 11 A" 408 201 -207 2.032
HClO4 perchloric acid 10 A" 576 293 -283 1.968
HClO4 perchloric acid 9 A" 1242 724 -518 1.715
HClO4 perchloric acid 8 A' 405 190 -215 2.132
AsF5 Arsenic pentafluoride 6 E' 372 306 -66 1.217
AsF5 Arsenic pentafluoride 8 E" 386 318 -68 1.214
HClO4 perchloric acid 7 A' 548 276 -272 1.987
HClO4 perchloric acid 6 A' 569 290 -279 1.962
HClO4 perchloric acid 5 A' 711 464 -247 1.532
HClO4 perchloric acid 4 A' 1038 626 -412 1.658
HClO4 perchloric acid 3 A' 1180 726 -454 1.626
HClO4 perchloric acid 2 A' 1307 1011 -296 1.293
C2Cl2+ dichloroacetylene cation 5 Πu 233 163 -70 1.426
BrF3 Bromine trifluoride 1 A1 675 553 -122 1.221
BrF3 Bromine trifluoride 2 A1 552 459 -93 1.203
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.337
BrF3 Bromine trifluoride 4 B1 242 194 -48 1.249
BrF3 Bromine trifluoride 6 B2 350 267 -83 1.311
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.439
PCl3 Phosphorus trichloride 2 A1 252 190 -62 1.329
PCl3 Phosphorus trichloride 1 A1 504 409 -95 1.231
Cl2 Chlorine diatomic 1 Σg 560 449 -111 1.246
Cl2 Chlorine diatomic 1 Σg 560 449 -111 1.247
Cl2 Chlorine diatomic 1 Σg 560 449 -111 1.246
Cl2 Chlorine diatomic 1 Σg 560 449 -111 1.247
F2SO Thionyl Fluoride 1 A' 1335 988 -347 1.351
ZnCN Zinc monocyanide 3 Π 212 142 -70 1.489
F2SO Thionyl Fluoride 2 A' 808 661 -147 1.222
F2SO Thionyl Fluoride 3 A' 530 353 -178 1.503
F2SO Thionyl Fluoride 4 A' 378 218 -160 1.731
F2SO Thionyl Fluoride 6 A" 393 261 -131 1.502
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.393
S2Cl2 Disulfur dichloride 1 A 546 425 -121 1.286
S2Cl2 Disulfur dichloride 2 A 466 371 -95 1.256
S2Cl2 Disulfur dichloride 3 A 202 151 -51 1.337
S2Cl2 Disulfur dichloride 4 A 95 72 -23 1.317
S2Cl2 Disulfur dichloride 5 B 461 373 -88 1.237
S2Cl2 Disulfur dichloride 6 B 244 177 -67 1.378
SiF4 Silicon tetrafluoride 2 E 268 205 -63 1.304
SiF4 Silicon tetrafluoride 4 T2 389 312 -77 1.246
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.424
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.283
SiCl4 Silane, tetrachloro- 4 T2 221 178 -43 1.240
HSO3F Fluorosulfonic acid 4 A 1150 856 -294 1.344
HSO3F Fluorosulfonic acid 5 A 896 670 -226 1.337
HSO3F Fluorosulfonic acid 6 A 823 611 -212 1.346
HSO3F Fluorosulfonic acid 7 A 562 340 -222 1.655
HSO3F Fluorosulfonic acid 8 A 551 321 -230 1.718
HSO3F Fluorosulfonic acid 9 A 518 317 -201 1.635
HSO3F Fluorosulfonic acid 10 A 409 262 -147 1.563
HSO3F Fluorosulfonic acid 11 A 390 218 -172 1.790
HSO3F Fluorosulfonic acid 12 A 266 149 -117 1.787
FNO3 Fluorine nitrate 7 A' 303 245 -58 1.236
BrF5 bromine pentafluoride 1 A1 683 537 -146 1.272
BrF5 bromine pentafluoride 2 A1 587 467 -120 1.257
BrF5 bromine pentafluoride 3 A1 369 265 -104 1.394
BrF5 bromine pentafluoride 4 B1 312 220 -92 1.417
BrF5 bromine pentafluoride 6 B2 281 171 -110 1.647
BrF5 bromine pentafluoride 8 E 415 298 -117 1.394
BrF5 bromine pentafluoride 9 E 237 157 -80 1.513
ClF3 Chlorine trifluoride 1 A1 752 606 -146 1.241
ClF3 Chlorine trifluoride 3 A1 328 194 -134 1.689
ClF3 Chlorine trifluoride 4 B1 328 227 -101 1.446
ClF3 Chlorine trifluoride 6 B2 442 281 -161 1.575
Cl2O Dichlorine monoxide 2 A1 296 243 -53 1.218
SO2Cl2 Sulfuryl chloride 1 A1 1205 829 -376 1.454
SO2Cl2 Sulfuryl chloride 2 A1 577 390 -187 1.479
SO2Cl2 Sulfuryl chloride 3 A1 408 251 -157 1.625
SO2Cl2 Sulfuryl chloride 4 A1 218 119 -99 1.827
SO2Cl2 Sulfuryl chloride 5 A2 282 164 -118 1.721
SO2Cl2 Sulfuryl chloride 6 B1 586 395 -191 1.483
SO2Cl2 Sulfuryl chloride 7 B1 388 229 -159 1.696
SO2Cl2 Sulfuryl chloride 8 B2 1434 962 -472 1.490
SO2Cl2 Sulfuryl chloride 9 B2 362 216 -146 1.679
ZnCl Zinc monochloride 1 Σ 391 323 -68 1.211
GeCl Germanium monochloride 1 Σ 408 336 -72 1.214
N2O Nitrous oxide 3 Π 589 438 -151 1.344
SiHCl3 Trichlorosilane 2 A1 499 406 -93 1.230
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.246
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.248
NCl3 nitrogen trichloride 4 E 257 209 -48 1.228
Cl3PO Phosphoryl chloride 1 A1 1322 1012 -310 1.306
Cl3PO Phosphoryl chloride 2 A1 481 353 -128 1.362
Cl3PO Phosphoryl chloride 3 A1 266 191 -75 1.394
Cl3PO Phosphoryl chloride 4 E 590 444 -146 1.329
Cl3PO Phosphoryl chloride 5 E 333 237 -96 1.406
SiCl4 Silane, tetrachloro- 1 A1 424 338 -86 1.255
HSO3F Fluorosulfonic acid 2 A 1486 1130 -356 1.315
HSO3F Fluorosulfonic acid 3 A 1243 957 -286 1.299
C3 carbon trimer 3 Πu 63 211 148 0.300
C3 carbon trimer 3 Πu 63 211 147 0.301
C3 carbon trimer 3 Πu 63 211 148 0.300
C3 carbon trimer 3 Πu 63 211 147 0.301
OClO Chlorine dioxide 1 A1 946 665 -280 1.421
OClO Chlorine dioxide 2 A1 448 280 -167 1.596
OClO Chlorine dioxide 3 B2 1110 698 -412 1.589
GeCl2 Germanium dichloride 1 A1 409 338 -71 1.210
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.238
S8 Octasulfur 1 A1 475 383 -92 1.240
S8 Octasulfur 2 A1 218 166 -52 1.311
S8 Octasulfur 3 B1 411 300 -111 1.370
S8 Octasulfur 4 B2 243 187 -56 1.297
S8 Octasulfur 5 E1 471 379 -92 1.241
S8 Octasulfur 6 E1 191 149 -42 1.279
S8 Octasulfur 7 E2 475 383 -92 1.240
S8 Octasulfur 8 E2 152 115 -37 1.327
S8 Octasulfur 10 E3 437 338 -99 1.291
S8 Octasulfur 11 E3 248 190 -58 1.307
N2O4 Dinitrogen tetroxide 9 B2u 265 201 -64 1.320
PCl5 Phosphorus pentachloride 1 A1' 395 291 -104 1.357
PCl5 Phosphorus pentachloride 2 A1' 370 229 -141 1.613
PCl5 Phosphorus pentachloride 3 A2" 465 360 -105 1.291
PCl5 Phosphorus pentachloride 4 A2" 299 222 -77 1.345
PCl5 Phosphorus pentachloride 5 E' 592 439 -153 1.350
PCl5 Phosphorus pentachloride 6 E' 273 195 -78 1.402
PCl5 Phosphorus pentachloride 7 E' 100 62 -38 1.617
PCl5 Phosphorus pentachloride 8 E" 261 189 -72 1.381
NS Mononitrogen monosulfide 1 Σ 1219 1005 -213 1.212
GaCl3 Gallium trichloride 2 A2" 143 119 -24 1.200
MgOH magnesium hydroxide 3 Π 188 315 127 0.597
PO2 Phosphorus dioxide 1 A1 1076 829 -247 1.298
PO2 Phosphorus dioxide 2 A1 397 316 -81 1.256
PO2 Phosphorus dioxide 3 B2 1328 846 -482 1.570
CaOH Calcium monohydroxide 2 Σ 353 575 222 0.614
CaOH Calcium monohydroxide 3 Π 609 430 -179 1.416
SiH3Cl chlorosilane 3 A1 551 449 -102 1.227
P4 Phosphorus tetramer 1 A1 601 489 -112 1.228
P4 Phosphorus tetramer 2 E 361 289 -72 1.249
P4 Phosphorus tetramer 3 T2 467 373 -94 1.253
Se2 Selenium diatomic 1 Σg 385 316 -69 1.220
Cu2 Copper dimer 1 Σg 265 380 116 0.696
NCl nitrogen monochloride 1 Σ 828 672 -156 1.232
AlS Aluminum sulfide 1 Σ 617 505 -112 1.222
PS phosphorus sulfide 1 Σ 739 616 -124 1.201
SiCl2 Dichlorosilylene 1 A1 522 424 -97 1.230
SiCl2 Dichlorosilylene 2 A1 201 149 -51 1.342
SiCl2 Dichlorosilylene 3 B2 509 422 -87 1.206
AlCl Aluminum monochloride 1 Σ 482 391 -91 1.233
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.456
SCl2 Sulfur dichloride 1 A1 525 420 -105 1.251
SCl2 Sulfur dichloride 1 A1 525 420 -105 1.251
SCl2 Sulfur dichloride 1 A1 525 420 -105 1.251
SCl2 Sulfur dichloride 1 A1 525 420 -105 1.251
SCl2 Sulfur dichloride 2 A1 208 149 -59 1.400
SCl2 Sulfur dichloride 2 A1 208 149 -59 1.400
SCl2 Sulfur dichloride 2 A1 208 149 -59 1.400
SCl2 Sulfur dichloride 2 A1 208 149 -59 1.400
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.295
P2H4 H2PPH2 6 A 437 362 -75 1.208
P2H4 H2PPH2 7 A 169 138 -31 1.221
KrF2 Krypton difluoride 3 Πu 235 171 -64 1.373
H2S2 HSSH 3 A 515 413 -101 1.246
H2S2 HSSH 4 A 417 328 -89 1.272
F3PO Phosphoryl fluoride 1 A1 1417 1101 -316 1.287
F3PO Phosphoryl fluoride 2 A1 873 682 -191 1.280
F3PO Phosphoryl fluoride 3 A1 472 345 -127 1.369
F3PO Phosphoryl fluoride 5 E 482 325 -157 1.484
F3PO Phosphoryl fluoride 6 E 336 227 -109 1.483
SF2 sulfur difluoride 2 A1 355 248 -107 1.433
HOClO Chlorous acid 3 A 978 713 -265 1.372
HOClO Chlorous acid 4 A 592 490 -102 1.207
S3- Sulfur trimer anion 3 B2 594 447 -147 1.330
S3 Sulfur trimer 1 A1 581 465 -116 1.248
S3 Sulfur trimer 2 A1 281 199 -82 1.412
S3 Sulfur trimer 3 B2 680 513 -167 1.325
SiCl Clorosilylidyne 1 Σ 536 427 -109 1.255
H3O+ hydronium 2 A1 954 611 -343 1.561
SiH- silicon monohydride anion 1 Σ 2175 1614 -561 1.348
SiH- silicon monohydride anion 1 Σ 2175 1614 -561 1.348
SiH- silicon monohydride anion 1 Σ 2175 1614 -561 1.348
SiH- silicon monohydride anion 1 Σ 2175 1614 -561 1.348
SF5Cl sulfur chloropentafluoride 2 A1 707 550 -157 1.286
SF5Cl sulfur chloropentafluoride 3 A1 602 408 -194 1.476
SF5Cl sulfur chloropentafluoride 4 A1 402 274 -128 1.466
SF5Cl sulfur chloropentafluoride 5 B1 625 301 -324 2.077
ClONO2 Chlorine nitrate 7 A' 273 204 -69 1.339
SF5Cl sulfur chloropentafluoride 7 B2 505 206 -299 2.450
AlFCl2 Aluminum dichloride fluoride 2 A1 450 369 -81 1.219
SF5Cl sulfur chloropentafluoride 9 E 579 354 -225 1.637
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.679
SF5Cl sulfur chloropentafluoride 11 E 397 158 -239 2.506
CaCl calcium monochloride 1 Σ 368 292 -76 1.259
HPO HPO 2 A' 1188 963 -225 1.233
ND3 Ammonia-d3 2 A1 748 337 -411 2.219
SO Sulfur monoxide 1 Σ 1151 928 -223 1.241
SO Sulfur monoxide 1 Σ 1151 928 -223 1.241
SO Sulfur monoxide 1 Σ 1151 928 -223 1.241
SO Sulfur monoxide 1 Σ 1151 928 -223 1.241
SO+ sulfur monoxide cation 1 Σ 1360 1056 -304 1.288
BrCl Bromine monochloride 1 Σ 444 364 -80 1.220
NBr nitrogen monobromide 1 Σ 692 570 -122 1.215
ZnH2 Zinc hydride 3 Πu 633 496 -136 1.274
PO Phosphorus monoxide 1 Σ 1233 1015 -219 1.215
PO Phosphorus monoxide 1 Σ 1233 1015 -219 1.215
PO Phosphorus monoxide 1 Σ 1233 1015 -219 1.215
PO Phosphorus monoxide 1 Σ 1233 1015 -219 1.215
PO+ phosphorus monoxide cation 1 Σ 1405 1158 -247 1.213
HS2 Thiosulfeno radical 3 A' 596 462 -134 1.290
ClO Monochlorine monoxide 1 Σ 854 706 -148 1.210
ClO Monochlorine monoxide 1 Σ 854 706 -148 1.210
ClO Monochlorine monoxide 1 Σ 854 706 -148 1.210
ClO Monochlorine monoxide 1 Σ 854 706 -148 1.210
SCl sulfur monochloride 1 Σ 575 454 -121 1.266
SCl sulfur monochloride 1 Σ 575 454 -121 1.266
SCl sulfur monochloride 1 Σ 575 454 -121 1.266
SCl sulfur monochloride 1 Σ 575 454 -121 1.266
FO2 Dioxygen monofluoride 2 A' 579 356 -223 1.626
FO2 Dioxygen monofluoride 3 A' 376 201 -175 1.870
BrO Bromine monoxide 1 Σ 726 603 -123 1.203
PF+ phosphorus monofluoride cation 1 Σ 1053 846 -207 1.245
BBr Boron monobromide 1 Σ 684 566 -118 1.209
BCl boron monochloride 1 Σ 840 676 -164 1.242
SSO Disulfur monoxide 1 A' 1166 876 -291 1.332
SSO Disulfur monoxide 2 A' 679 510 -169 1.330
SSO Disulfur monoxide 3 A' 380 276 -104 1.376
OBrO OBrO 1 A1 799 616 -183 1.297
OBrO OBrO 2 A1 312 240 -72 1.300
OBrO OBrO 3 B2 849 624 -225 1.361
S2 Sulfur diatomic 1 Σg 726 577 -148 1.257
CHBr bromomethylene 3 A' 676 544 -133 1.245
PCl phosphorus chloride 1 Σ 577 436 -141 1.325
ClOO chloroperoxy radical 2 A' 414 250 -164 1.654
ClOO chloroperoxy radical 3 A' 201 114 -87 1.761
SiCl3 trichlorosilyl radical 1 A1 470 369 -101 1.274
SiCl3 trichlorosilyl radical 3 E 582 472 -110 1.233
H2POH Phosphinous acid 6 A' 797 659 -138 1.210
H2POH Phosphinous acid 9 A" 375 226 -149 1.660
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.714
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.714
H2OH2O water dimer 7 A' 143 227 84 0.631
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.714
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.714
H2OH2O water dimer 8 A' 103 156 53 0.659
ClS2 Sulfur chloride 1 A' 662 515 -147 1.286
ClS2 Sulfur chloride 2 A' 450 344 -106 1.308
ClS2 Sulfur chloride 3 A' 196 158 -38 1.242
H2OH2O water dimer 10 A" 523 752 229 0.695
H2OH2O water dimer 11 A" 108 158 50 0.683
NNS Nitrogen sulfide 2 Σ 752 624 -128 1.205
ZnCH3 Zinc monomethyl 6 E 315 620 305 0.508