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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 B3PW91/6-31G
Calculated values were scaled by 0.9577.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 77 -16 1.205
CH3OH Methyl alcohol 12 A" 200 329 129 0.607
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3OH Methyl alcohol 12 A" 200 329 129 0.607
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3CONH2 Acetamide 20 A 259 411 152 0.630
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.641
C2H6O2S Dimethyl sulfone 26 B2 771 638 -133 1.209
C2H6O2S Dimethyl sulfone 27 B2 465 301 -164 1.547
CH3COCH3 Acetone 12 A2 77 38 -39 2.029
C2H6O2S Dimethyl sulfone 6 A1 1013 791 -222 1.281
C2H6O2S Dimethyl sulfone 7 A1 703 556 -147 1.264
C2H6O2S Dimethyl sulfone 8 A1 496 338 -158 1.466
C2H6O2S Dimethyl sulfone 9 A1 294 211 -83 1.395
C2H6O2S Dimethyl sulfone 13 A2 326 198 -128 1.644
C2H6O2S Dimethyl sulfone 17 B1 1269 1041 -228 1.219
C2H6O2S Dimethyl sulfone 19 B1 396 264 -132 1.500
C2H6O2S Dimethyl sulfone 20 B1 262 161 -101 1.626
CH3NH2 methyl amine 9 A' 780 536 -244 1.456
CH3CH2NH2 Ethylamine 13 A' 773 572 -201 1.353
HNCO Isocyanic acid 4 A' 777 542 -234 1.432
HNCO Isocyanic acid 6 A" 656 542 -115 1.212
CHONH2 formamide 12 A" 289 526 237 0.549
CH3COCl Acetyl Chloride 15 A" 166 128 -38 1.292
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
N(CH3)3 Trimethylamine 7 A1 367 295 -72 1.243
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.466
C2F6 hexafluoroethane 4 A1u 68 55 -13 1.230
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.337
C3F8 perfluoropropane 13 A2 276 207 -69 1.331
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.201
CH3COOCH3 methyl acetate 26 A" 136 89 -47 1.537
CH3COOCH3 methyl acetate 27 A" 110 48 -62 2.274
C3H6O 2-Propen-1-ol 22 A 377 312 -65 1.209
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.841
C5H12 Pentane 23 A2 131 107 -24 1.224
CH3OCHO methyl formate 18 A" 130 81 -49 1.604
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.215
C4H9N Pyrrolidine 36 A" 65 42 -23 1.564
C5H8 Cyclopentene 18 A' 254 118 -136 2.150
C4H8O2 1,4-Dioxane 19 Au 288 229 -59 1.255
CO2 Carbon dioxide 3 Πu 667 547 -120 1.219
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.202
C4H8 cyclobutane 6 A1 199 157 -42 1.265
C2H4O3 trioxolane124 21 B 193 151 -42 1.280
N2H4 Hydrazine 12 B 966 508 -458 1.903
C4H6O2 2,3-Butanedione 21 Bg 240 92 -148 2.606
C3O2 Carbon suboxide 7 Πu 61 138 77 0.441
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C3H6O Oxetane 7 A1 1018 847 -171 1.202
C3H6O Oxetane 23 B2 1228 956 -272 1.285
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.028
C2H3NO3 Oxamic acid 17 A" 815 672 -143 1.214
C2H3NO3 Oxamic acid 16 A" 984 787 -197 1.251
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.254
C2H3NO3 Oxamic acid 3 A' 2600 3467 867 0.750
HCNO fulminic acid 5 Π 224 354 130 0.632
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.356
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.212
C6H10 1,5-Hexadiene 29 Bg 264 177 -87 1.490
COBr2 Carbonic dibromide 4 B1 757 489 -268 1.547
COBr2 Carbonic dibromide 6 B2 512 323 -189 1.585
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
CH3ONO Methyl nitrite 9 A' 627 520 -107 1.206
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.481
CH3SSCH3 Disulfide, dimethyl 10 A 509 419 -90 1.213
CH3SSCH3 Disulfide, dimethyl 11 A 240 193 -47 1.244
CH3SSCH3 Disulfide, dimethyl 13 A 117 76 -41 1.536
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.256
CH2D2 methane-d2 6 B1 3013 2258 -755 1.334
CH2D2 methane-d2 8 B2 2234 3052 818 0.732
C2F2 difluoroacetylene 4 Πg 270 172 -98 1.570
C4H6O Cyclobutanone 12 A2 1163 944 -219 1.232
C4H6O Cyclobutanone 13 A2 909 651 -258 1.396
CaO Calcium monoxide 1 Σ 732 537 -195 1.362
GeO2 Germanium dioxide 3 Πu 196 129 -66 1.513
LiOH lithium hydroxide 3 Π 257 414 157 0.620
NaOH sodium hydroxide 3 Π 300 240 -60 1.249
SiF2 Silicon difluoride 2 A1 345 275 -70 1.254
SiF2 Silicon difluoride 2 A1 278 218 -60 1.278
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.305
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.305
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.305
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.305
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.246
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.246
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
CCl2 dichloromethylene 2 A1 335 279 -57 1.204
CCl2 dichloromethylene 3 B2 758 600 -157 1.262
CH3OO methylperoxy radical 12 A" 170 117 -53 1.448
C4H9N Cyclobutylamine 21 A' 174 143 -31 1.214
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 874 -262 1.299
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 146 -118 1.805
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 100 -258 3.586
SF6 Sulfur Hexafluoride 1 A1g 774 588 -186 1.316
SF6 Sulfur Hexafluoride 4 T1u 616 381 -235 1.617
SF6 Sulfur Hexafluoride 5 T2g 525 319 -206 1.647
SF6 Sulfur Hexafluoride 6 T2u 347 209 -138 1.657
CH2OH Hydroxymethyl radical 9 A 234 372 138 0.629
SO2F2 Sulfuryl fluoride 2 A1 848 646 -202 1.313
NF2 Difluoroamino radical 2 A1 573 471 -102 1.217
SO2F2 Sulfuryl fluoride 3 A1 544 342 -202 1.592
SO2F2 Sulfuryl fluoride 4 A1 385 220 -165 1.752
SO2F2 Sulfuryl fluoride 5 A2 388 222 -166 1.747
SO2F2 Sulfuryl fluoride 6 B1 885 696 -189 1.271
CCl carbon monochloride 1 Σ 877 703 -174 1.248
SO2F2 Sulfuryl fluoride 7 B1 539 315 -224 1.712
SO2F2 Sulfuryl fluoride 8 B2 1502 1016 -486 1.478
SO2F2 Sulfuryl fluoride 9 B2 553 332 -221 1.663
SO2F2 Sulfuryl fluoride 1 A1 1269 895 -374 1.417
C4H6 Methylenecyclopropane 17 B1 360 296 -64 1.218
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.227
SO2 Sulfur dioxide 3 B2 1362 978 -384 1.392
SO3 Sulfur trioxide 3 E' 1391 967 -424 1.438
SO3 Sulfur trioxide 4 E' 530 337 -193 1.571
SeS- selenium monosulfide anion 1 Σ 469 383 -85 1.223
SeS Selenium monosulfide 1 Σ 556 461 -95 1.206
OH- hydroxide anion 1 Σ 3738 3105 -633 1.204
SiO2 silicon dioxide 3 Πu 273 177 -95 1.536
HF Hydrogen fluoride 1 Σ 4138 3632 -507 1.140
SeO2 Selenium dioxide 2 A1 373 308 -65 1.210
SO2 Sulfur dioxide 1 A1 1151 879 -273 1.310
SO2 Sulfur dioxide 2 A1 518 377 -141 1.374
SO3 Sulfur trioxide 1 A1' 1065 755 -310 1.410
SO3 Sulfur trioxide 2 A2" 498 280 -218 1.776
PCl3 Phosphorus trichloride 4 E 198 141 -57 1.402
C2Cl2+ dichloroacetylene cation 5 Πu 233 165 -68 1.410
HClO4 perchloric acid 2 A' 1307 1021 -286 1.280
HClO4 perchloric acid 3 A' 1180 755 -425 1.563
HClO4 perchloric acid 4 A' 1038 649 -389 1.600
HClO4 perchloric acid 5 A' 711 475 -236 1.495
HClO4 perchloric acid 6 A' 569 298 -271 1.907
HClO4 perchloric acid 7 A' 548 285 -263 1.925
HClO4 perchloric acid 8 A' 405 195 -210 2.076
HClO4 perchloric acid 9 A" 1242 753 -489 1.649
HClO4 perchloric acid 10 A" 576 301 -275 1.915
HClO4 perchloric acid 11 A" 408 206 -202 1.984
HClO4 perchloric acid 12 A" 191 -82 -273 -2.331
ClFO3 Perchloryl fluoride 1 A1 1061 668 -393 1.587
ClFO3 Perchloryl fluoride 2 A1 715 514 -201 1.391
ClFO3 Perchloryl fluoride 3 A1 549 286 -263 1.917
ClFO3 Perchloryl fluoride 4 E 1315 772 -543 1.704
ClFO3 Perchloryl fluoride 5 E 589 302 -287 1.950
ClFO3 Perchloryl fluoride 6 E 405 193 -212 2.097
BF3+ boron trifluoride cation 3 E' 1662 766 -896 2.169
BF3+ boron trifluoride cation 4 E' 411 -206 -617 -2.000
AlCl3 Aluminum trichloride 4 E' 150 125 -25 1.202
SOCl2 thionyl chloride 6 A" 284 208 -76 1.367
PCl3 Phosphorus trichloride 1 A1 504 418 -86 1.205
PCl3 Phosphorus trichloride 2 A1 252 195 -57 1.293
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.219
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.219
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.219
Cl2 Chlorine diatomic 1 Σg 560 459 -101 1.219
PF3 Phosphorus trifluoride 2 A1 487 350 -137 1.391
PF3 Phosphorus trifluoride 4 E 344 247 -97 1.395
PF5 Phosphorus pentafluoride 1 A1' 816 644 -172 1.267
PF5 Phosphorus pentafluoride 4 A2" 575 414 -161 1.389
PF5 Phosphorus pentafluoride 6 E' 533 383 -150 1.393
PF5 Phosphorus pentafluoride 7 E' 174 139 -35 1.254
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.462
NH3 Ammonia 2 A1 950 378 -572 2.510
H2SO4 Sulfuric acid 3 A 1136 852 -284 1.333
H2SO4 Sulfuric acid 4 A 831 604 -228 1.377
H2SO4 Sulfuric acid 5 A 548 348 -200 1.575
H2SO4 Sulfuric acid 6 A 422 278 -144 1.520
H2SO4 Sulfuric acid 7 A 379 214 -165 1.771
H2SO4 Sulfuric acid 8 A 224 143 -81 1.570
H2SO4 Sulfuric acid 10 B 1452 1155 -297 1.258
H2SO4 Sulfuric acid 11 B 1157 944 -213 1.225
H2SO4 Sulfuric acid 12 B 882 665 -217 1.326
H2SO4 Sulfuric acid 13 B 558 329 -229 1.694
H2SO4 Sulfuric acid 14 B 506 311 -195 1.629
H2SO4 Sulfuric acid 15 B 288 177 -111 1.625
BrF3 Bromine trifluoride 3 A1 242 186 -56 1.298
BrF3 Bromine trifluoride 4 B1 242 197 -45 1.229
BrF3 Bromine trifluoride 6 B2 350 273 -77 1.282
HSO3F Fluorosulfonic acid 2 A 1486 1132 -354 1.313
HSO3F Fluorosulfonic acid 3 A 1243 976 -267 1.273
HSO3F Fluorosulfonic acid 4 A 1150 872 -278 1.318
HSO3F Fluorosulfonic acid 5 A 896 680 -216 1.318
HSO3F Fluorosulfonic acid 6 A 823 623 -200 1.322
HSO3F Fluorosulfonic acid 7 A 562 344 -218 1.634
HSO3F Fluorosulfonic acid 8 A 551 324 -227 1.702
HSO3F Fluorosulfonic acid 9 A 518 322 -196 1.608
HSO3F Fluorosulfonic acid 10 A 409 264 -145 1.548
HSO3F Fluorosulfonic acid 11 A 390 219 -171 1.777
HSO3F Fluorosulfonic acid 12 A 266 154 -112 1.722
SOCl2 thionyl chloride 1 A' 1251 958 -293 1.306
SOCl2 thionyl chloride 2 A' 492 371 -121 1.327
SOCl2 thionyl chloride 3 A' 344 244 -100 1.411
SOCl2 thionyl chloride 4 A' 194 121 -73 1.599
SOCl2 thionyl chloride 5 A" 455 360 -95 1.264
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.461
F2SO Thionyl Fluoride 1 A' 1335 1002 -333 1.333
F2SO Thionyl Fluoride 2 A' 808 669 -139 1.208
F2SO Thionyl Fluoride 3 A' 530 356 -174 1.489
F2SO Thionyl Fluoride 4 A' 378 221 -157 1.713
F2SO Thionyl Fluoride 6 A" 393 263 -129 1.490
FOOF Perfluoroperoxide 1 A 1210 916 -294 1.321
ClF3 Chlorine trifluoride 3 A1 328 200 -128 1.638
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.418
ClF3 Chlorine trifluoride 6 B2 442 287 -155 1.542
SO2Cl2 Sulfuryl chloride 1 A1 1205 844 -361 1.428
SO2Cl2 Sulfuryl chloride 2 A1 577 396 -181 1.457
SO2Cl2 Sulfuryl chloride 3 A1 408 259 -149 1.578
SO2Cl2 Sulfuryl chloride 4 A1 218 124 -94 1.764
SO2Cl2 Sulfuryl chloride 5 A2 282 168 -114 1.677
SO2Cl2 Sulfuryl chloride 6 B1 586 404 -182 1.451
SO2Cl2 Sulfuryl chloride 7 B1 388 236 -152 1.643
SO2Cl2 Sulfuryl chloride 8 B2 1434 986 -448 1.454
SO2Cl2 Sulfuryl chloride 9 B2 362 221 -141 1.639
NF3 Nitrogen trifluoride 4 E 492 400 -92 1.228
SF4 Sulfur tetrafluoride 1 A1 892 709 -182 1.257
SF4 Sulfur tetrafluoride 3 A1 532 367 -165 1.449
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.485
SF4 Sulfur tetrafluoride 5 A2 412 339 -73 1.216
SF4 Sulfur tetrafluoride 7 B1 353 269 -84 1.310
SF4 Sulfur tetrafluoride 9 B2 475 371 -104 1.281
SiF4 Silicon tetrafluoride 1 A1 800 665 -135 1.203
SiF4 Silicon tetrafluoride 2 E 268 204 -64 1.311
SiF4 Silicon tetrafluoride 4 T2 389 311 -78 1.250
AsF5 Arsenic pentafluoride 6 E' 372 307 -65 1.211
AsF5 Arsenic pentafluoride 8 E" 386 319 -67 1.208
BrF5 bromine pentafluoride 2 A1 587 473 -114 1.241
BrF5 bromine pentafluoride 3 A1 369 270 -99 1.367
BrF5 bromine pentafluoride 4 B1 312 223 -89 1.397
BrF5 bromine pentafluoride 6 B2 281 174 -107 1.615
BrF5 bromine pentafluoride 8 E 415 302 -113 1.372
BrF5 bromine pentafluoride 9 E 237 160 -77 1.484
ClF3 Chlorine trifluoride 1 A1 752 618 -134 1.218
Cl2O Dichlorine monoxide 2 A1 296 247 -49 1.200
ZnCN Zinc monocyanide 3 Π 212 146 -66 1.456
S8 Octasulfur 3 B1 411 315 -96 1.306
S8 Octasulfur 4 B2 243 191 -52 1.274
S8 Octasulfur 5 E1 471 390 -81 1.208
S8 Octasulfur 6 E1 191 154 -37 1.244
S8 Octasulfur 7 E2 475 396 -79 1.201
S8 Octasulfur 8 E2 152 117 -35 1.299
S8 Octasulfur 10 E3 437 352 -85 1.240
S8 Octasulfur 11 E3 248 194 -54 1.279
N2O Nitrous oxide 3 Π 589 446 -143 1.321
SiHCl3 Trichlorosilane 2 A1 499 413 -86 1.210
SiHCl3 Trichlorosilane 3 A1 254 205 -49 1.238
SiHCl3 Trichlorosilane 6 E 176 142 -34 1.239
BrF5 bromine pentafluoride 1 A1 683 546 -137 1.251
PCl5 Phosphorus pentachloride 2 A1' 370 236 -134 1.568
PCl5 Phosphorus pentachloride 3 A2" 465 376 -89 1.237
PCl5 Phosphorus pentachloride 4 A2" 299 228 -71 1.310
PCl5 Phosphorus pentachloride 5 E' 592 455 -137 1.302
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.368
PCl5 Phosphorus pentachloride 7 E' 100 63 -37 1.576
NS Mononitrogen monosulfide 1 Σ 1219 1015 -203 1.200
PCl5 Phosphorus pentachloride 8 E" 261 194 -67 1.345
OClO Chlorine dioxide 1 A1 946 684 -261 1.382
OClO Chlorine dioxide 2 A1 448 287 -160 1.558
OClO Chlorine dioxide 3 B2 1110 716 -394 1.550
GeCl2 Germanium dichloride 2 A1 160 133 -27 1.207
C4 Carbon tetramer 4 Πg 323 261 -62 1.240
Cu2 Copper dimer 1 Σg 265 381 116 0.694
S8 Octasulfur 1 A1 475 393 -82 1.209
S8 Octasulfur 2 A1 218 170 -48 1.280
S2Cl2 Disulfur dichloride 1 A 546 436 -110 1.252
S2Cl2 Disulfur dichloride 2 A 466 382 -84 1.220
S2Cl2 Disulfur dichloride 3 A 202 155 -47 1.303
S2Cl2 Disulfur dichloride 4 A 95 75 -20 1.274
S2Cl2 Disulfur dichloride 5 B 461 383 -78 1.204
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.342
NCl3 nitrogen trichloride 4 E 257 214 -43 1.201
Cl3PO Phosphoryl chloride 1 A1 1322 1021 -301 1.295
Cl3PO Phosphoryl chloride 2 A1 481 364 -117 1.320
Cl3PO Phosphoryl chloride 3 A1 266 195 -71 1.365
Cl3PO Phosphoryl chloride 4 E 590 454 -136 1.299
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.384
Cl3PO Phosphoryl chloride 6 E 187 135 -52 1.389
SiCl4 Silane, tetrachloro- 1 A1 424 345 -79 1.230
SiCl4 Silane, tetrachloro- 2 E 150 118 -32 1.274
SiCl4 Silane, tetrachloro- 4 T2 221 180 -41 1.231
PCl5 Phosphorus pentachloride 1 A1' 395 302 -93 1.307
PO2 Phosphorus dioxide 1 A1 1076 836 -240 1.287
PO2 Phosphorus dioxide 2 A1 397 316 -81 1.255
PO2 Phosphorus dioxide 3 B2 1328 874 -453 1.519
CaOH Calcium monohydroxide 2 Σ 353 574 221 0.615
CaOH Calcium monohydroxide 3 Π 609 450 -159 1.354
P4 Phosphorus tetramer 1 A1 601 500 -100 1.200
F3PO Phosphoryl fluoride 6 E 336 226 -110 1.486
AlFCl2 Aluminum dichloride fluoride 2 A1 450 371 -79 1.214
P4 Phosphorus tetramer 2 E 361 300 -61 1.203
P4 Phosphorus tetramer 3 T2 467 386 -81 1.210
NCl nitrogen monochloride 1 Σ 828 683 -145 1.213
AlCl Aluminum monochloride 1 Σ 482 395 -87 1.220
S3 Sulfur trimer 1 A1 581 478 -103 1.217
S3 Sulfur trimer 2 A1 281 204 -77 1.381
N2O4 Dinitrogen tetroxide 9 B2u 265 209 -56 1.270
S3 Sulfur trimer 3 B2 680 529 -151 1.286
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
SCl2 Sulfur dichloride 1 A1 525 430 -95 1.221
SCl2 Sulfur dichloride 1 A1 525 430 -95 1.221
SCl2 Sulfur dichloride 1 A1 525 430 -95 1.221
SCl2 Sulfur dichloride 1 A1 525 430 -95 1.221
SCl2 Sulfur dichloride 2 A1 208 153 -55 1.361
SCl2 Sulfur dichloride 2 A1 208 153 -55 1.361
SCl2 Sulfur dichloride 2 A1 208 153 -55 1.361
SCl2 Sulfur dichloride 2 A1 208 153 -55 1.361
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
C3 carbon trimer 3 Πu 63 194 131 0.327
C3 carbon trimer 3 Πu 63 194 131 0.327
C3 carbon trimer 3 Πu 63 194 131 0.327
C3 carbon trimer 3 Πu 63 194 131 0.327
H2S2 HSSH 3 A 515 425 -89 1.209
H2S2 HSSH 4 A 417 340 -78 1.228
MgOH magnesium hydroxide 3 Π 188 337 149 0.557
SiH3Cl chlorosilane 3 A1 551 459 -92 1.201
F3PO Phosphoryl fluoride 1 A1 1417 1113 -304 1.273
F3PO Phosphoryl fluoride 2 A1 873 686 -187 1.273
F3PO Phosphoryl fluoride 3 A1 472 344 -128 1.371
F3PO Phosphoryl fluoride 5 E 482 327 -155 1.476
SO+ sulfur monoxide cation 1 Σ 1360 1070 -290 1.271
ND3 Ammonia-d3 2 A1 748 290 -458 2.579
SiCl2 Dichlorosilylene 1 A1 522 432 -90 1.208
SiCl2 Dichlorosilylene 2 A1 201 152 -48 1.316
SiCl Clorosilylidyne 1 Σ 536 435 -101 1.232
NBr nitrogen monobromide 1 Σ 692 574 -117 1.204
ZnH2 Zinc hydride 3 Πu 633 489 -143 1.293
KrF2 Krypton difluoride 3 Πu 235 174 -61 1.352
SiH- silicon monohydride anion 1 Σ 2175 1622 -553 1.341
SiH- silicon monohydride anion 1 Σ 2175 1622 -553 1.341
SiH- silicon monohydride anion 1 Σ 2175 1622 -553 1.341
SiH- silicon monohydride anion 1 Σ 2175 1622 -553 1.341
SCl sulfur monochloride 1 Σ 575 464 -110 1.237
SCl sulfur monochloride 1 Σ 575 464 -110 1.237
SCl sulfur monochloride 1 Σ 575 464 -110 1.237
SCl sulfur monochloride 1 Σ 575 464 -110 1.237
FO2 Dioxygen monofluoride 2 A' 579 366 -213 1.584
FO2 Dioxygen monofluoride 3 A' 376 196 -180 1.918
CaCl calcium monochloride 1 Σ 368 293 -75 1.256
SF5Cl sulfur chloropentafluoride 2 A1 707 558 -149 1.266
SF5Cl sulfur chloropentafluoride 3 A1 602 414 -188 1.454
SF5Cl sulfur chloropentafluoride 4 A1 402 282 -120 1.424
SF5Cl sulfur chloropentafluoride 5 B1 625 305 -320 2.052
SF5Cl sulfur chloropentafluoride 7 B2 505 211 -294 2.391
SF5Cl sulfur chloropentafluoride 9 E 579 358 -221 1.616
SF5Cl sulfur chloropentafluoride 10 E 441 268 -173 1.647
SF5Cl sulfur chloropentafluoride 11 E 397 163 -234 2.433
SF2 sulfur difluoride 2 A1 355 250 -105 1.420
HPO HPO 2 A' 1188 970 -218 1.224
PCl phosphorus chloride 1 Σ 577 443 -134 1.302
ClOO chloroperoxy radical 2 A' 414 266 -148 1.556
ClOO chloroperoxy radical 3 A' 201 117 -84 1.714
SO Sulfur monoxide 1 Σ 1151 942 -209 1.222
SO Sulfur monoxide 1 Σ 1151 942 -209 1.222
SO Sulfur monoxide 1 Σ 1151 942 -209 1.222
SO Sulfur monoxide 1 Σ 1151 942 -209 1.222
PO Phosphorus monoxide 1 Σ 1233 1022 -212 1.207
BCl boron monochloride 1 Σ 840 683 -157 1.230
SSO Disulfur monoxide 1 A' 1166 890 -277 1.311
SSO Disulfur monoxide 2 A' 679 524 -155 1.296
SSO Disulfur monoxide 3 A' 380 281 -99 1.350
S2 Sulfur diatomic 1 Σg 726 592 -134 1.226
PF+ phosphorus monofluoride cation 1 Σ 1053 850 -203 1.239
CHBr bromomethylene 3 A' 676 555 -121 1.218
H2POH Phosphinous acid 9 A" 375 234 -141 1.602
HOClO Chlorous acid 3 A 978 736 -243 1.330
SiCl3 trichlorosilyl radical 1 A1 470 379 -91 1.239
H3O+ hydronium 2 A1 954 615 -340 1.553
PO+ phosphorus monoxide cation 1 Σ 1405 1163 -242 1.208
HS2 Thiosulfeno radical 3 A' 596 474 -122 1.257
ClONO2 Chlorine nitrate 7 A' 273 207 -66 1.317
GeH2 germylene 1 A1 1856 915 -941 2.029
GeH2 germylene 2 A1 916 1784 868 0.513
H2OH2O water dimer 7 A' 143 226 83 0.633
H2OH2O water dimer 8 A' 103 165 62 0.624
H2OH2O water dimer 10 A" 523 767 244 0.682
H2OH2O water dimer 11 A" 108 161 53 0.670
H2OH2O water dimer 12 A" 88 134 46 0.659
Mg2 Magnesium diatomic 1 Σg 51 73 22 0.696
Mg2 Magnesium diatomic 1 Σg 51 73 22 0.696
Mg2 Magnesium diatomic 1 Σg 51 73 22 0.696
Mg2 Magnesium diatomic 1 Σg 51 73 22 0.696
ClS2 Sulfur chloride 1 A' 662 526 -136 1.258
ClS2 Sulfur chloride 2 A' 450 354 -96 1.269
ClS2 Sulfur chloride 3 A' 196 163 -33 1.206
OBrO OBrO 1 A1 799 634 -165 1.261
OBrO OBrO 2 A1 312 247 -66 1.266
OBrO OBrO 3 B2 849 642 -206 1.321
ZnCH3 Zinc monomethyl 6 E 315 626 311 0.503