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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/SDD
Calculated values were scaled by 0.9613.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
CH3CONH2 Acetamide 20 A 259 416 157 0.623
CH3COOH Acetic acid 11 A' 657 533 -124 1.234
CH3COOH Acetic acid 18 A" 93 71 -22 1.319
CH3OH Methyl alcohol 12 A" 200 316 116 0.632
CH3OH Methyl alcohol 12 A" 200 318 118 0.628
CH3OH Methyl alcohol 12 A" 200 316 116 0.632
CH3OH Methyl alcohol 12 A" 200 318 118 0.628
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 713 -293 1.411
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 542 -130 1.239
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 288 -94 1.327
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 230 -78 1.339
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 574 -121 1.212
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.352
C2H6O2S Dimethyl sulfone 6 A1 1013 744 -269 1.362
C2H6O2S Dimethyl sulfone 7 A1 703 523 -180 1.345
C2H6O2S Dimethyl sulfone 8 A1 496 319 -177 1.553
C2H6O2S Dimethyl sulfone 9 A1 294 203 -91 1.445
C2H6O2S Dimethyl sulfone 13 A2 326 218 -108 1.498
C2H6O2S Dimethyl sulfone 17 B1 1269 1033 -236 1.228
C2H6O2S Dimethyl sulfone 19 B1 396 260 -136 1.524
C2H6O2S Dimethyl sulfone 20 B1 262 169 -93 1.554
C2H6O2S Dimethyl sulfone 26 B2 771 597 -174 1.291
C2H6O2S Dimethyl sulfone 27 B2 465 308 -157 1.510
CH3NH2 methyl amine 9 A' 780 554 -226 1.409
CH3CH2NH2 Ethylamine 13 A' 773 602 -171 1.285
CHONH2 formamide 12 A" 289 512 224 0.563
HNCO Isocyanic acid 4 A' 777 562 -214 1.381
HNCO Isocyanic acid 5 A' 577 317 -260 1.822
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 213 -63 1.293
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 214 -62 1.293
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 213 -63 1.293
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 214 -62 1.293
N(CH3)3 Trimethylamine 7 A1 367 304 -62 1.205
N(CH3)3 Trimethylamine 22 E 281 231 -50 1.216
CH3NO2 Methane, nitro- 11 A" 1583 3080 1497 0.514
CBr2F2 Methane, dibromodifluoro- 3 A1 140 296 156 0.473
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.349
CF4 Carbon tetrafluoride 2 E 435 359 -76 1.212
C3F8 perfluoropropane 13 A2 276 201 -75 1.371
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 188 -39 1.211
CH3COOCH3 methyl acetate 26 A" 136 98 -38 1.387
CH3COOCH3 methyl acetate 27 A" 110 31 -79 3.540
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 97 -21 1.221
C3H6O 2-Propen-1-ol 22 A 377 314 -63 1.202
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.830
CH3OCHO methyl formate 12 A' 318 262 -56 1.214
CH3OCHO methyl formate 18 A" 130 85 -45 1.536
C5H12 Pentane 23 A2 131 99 -32 1.328
C4H8O Furan, tetrahydro- 17 A 286 236 -50 1.213
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 144 -49 1.337
CH3CH2CHO Propanal 24 A" 135 107 -28 1.260
C4H9N Pyrrolidine 19 A' 299 246 -53 1.213
C4H9N Pyrrolidine 36 A" 65 28 -37 2.297
C2Cl4 Tetrachloroethylene 4 Au 110 88 -22 1.256
C5H8 Cyclopentene 18 A' 254 112 -142 2.265
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.317
CH3NHCH3 Dimethylamine 24 A" 257 209 -48 1.233
C4H8 cyclobutane 6 A1 199 143 -56 1.388
C2H4O3 trioxolane124 21 B 193 139 -54 1.392
N2H4 Hydrazine 12 B 966 562 -404 1.718
N2H4 Hydrazine 6 A 780 604 -176 1.291
C4H6O2 2,3-Butanedione 21 Bg 240 89 -151 2.691
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.210
Cl2CS Thiophosgene 5 B2 816 669 -147 1.220
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C2H3NO3 Oxamic acid 12 A' 687 564 -123 1.217
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.283
C2H3NO3 Oxamic acid 16 A" 984 778 -206 1.266
C2H3NO3 Oxamic acid 17 A" 815 644 -171 1.265
C2H3NO3 Oxamic acid 18 A" 745 616 -129 1.210
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.302
C3H6O Oxetane 7 A1 1018 838 -180 1.214
C3H6O Oxetane 23 B2 1228 953 -275 1.289
C3O2 Carbon suboxide 7 Πu 61 131 70 0.467
HCNO fulminic acid 5 Π 224 332 108 0.675
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
C5H8 1,4-Pentadiene 17 A 102 83 -19 1.230
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.372
C6H10 1,5-Hexadiene 29 Bg 264 175 -89 1.509
COBr2 Carbonic dibromide 4 B1 757 473 -284 1.601
COBr2 Carbonic dibromide 6 B2 512 323 -189 1.584
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.256
CH2D2 methane-d2 6 B1 3013 2253 -760 1.337
CH2D2 methane-d2 8 B2 2234 3045 811 0.734
CH3ONO Methyl nitrite 15 A" 186 149 -37 1.247
CH3SSCH3 Disulfide, dimethyl 10 A 509 401 -108 1.270
CH3SSCH3 Disulfide, dimethyl 11 A 240 193 -47 1.244
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.624
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.269
SiF2 Silicon difluoride 2 A1 345 285 -60 1.210
SiF2 Silicon difluoride 3 B2 870 724 -146 1.202
C4H6O Cyclobutanone 12 A2 1163 929 -234 1.252
C4H6O Cyclobutanone 13 A2 909 651 -258 1.397
C4H6O Cyclobutanone 20 B1 63 27 -36 2.304
GeO2 Germanium dioxide 3 Πu 196 155 -40 1.258
LiOH lithium hydroxide 3 Π 257 452 195 0.568
SiF2 Silicon difluoride 2 A1 278 206 -72 1.351
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" 456 352 -104 1.294
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.294
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.241
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.240
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.241
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.240
GeH3CH3 methyl germane 6 A2 157 123 -34 1.277
CCl2 dichloromethylene 2 A1 335 265 -70 1.264
CCl2 dichloromethylene 3 B2 758 595 -163 1.274
CH3OO methylperoxy radical 12 A" 170 109 -61 1.559
CF2 Difluoromethylene 2 A1 667 548 -119 1.218
C4H9N Cyclobutylamine 21 A' 174 122 -52 1.428
SF6 Sulfur Hexafluoride 1 A1g 774 535 -238 1.445
SF6 Sulfur Hexafluoride 2 Eg 642 503 -138 1.275
SF6 Sulfur Hexafluoride 3 T1u 948 736 -211 1.287
SF6 Sulfur Hexafluoride 4 T1u 616 378 -238 1.629
SF6 Sulfur Hexafluoride 5 T2g 525 322 -203 1.633
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.634
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 107 -251 3.361
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 155 -109 1.708
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.312
SO2F2 Sulfuryl fluoride 9 B2 553 329 -224 1.679
SO2F2 Sulfuryl fluoride 8 B2 1502 995 -507 1.509
SO2F2 Sulfuryl fluoride 7 B1 539 310 -229 1.738
SO2F2 Sulfuryl fluoride 6 B1 885 623 -262 1.420
SO2F2 Sulfuryl fluoride 5 A2 388 225 -163 1.723
SO2F2 Sulfuryl fluoride 4 A1 385 222 -163 1.734
SO2F2 Sulfuryl fluoride 3 A1 544 340 -204 1.602
SO2F2 Sulfuryl fluoride 2 A1 848 590 -258 1.437
SO2F2 Sulfuryl fluoride 1 A1 1269 875 -394 1.451
CCl3 Trichloromethyl radical 3 E 898 745 -153 1.205
OH- hydroxide anion 1 Σ 3738 3207 -531 1.166
NF2 Difluoroamino radical 2 A1 573 463 -110 1.238
CF Fluoromethylidyne 1 Σ 1308 1057 -251 1.238
CCl carbon monochloride 1 Σ 877 675 -201 1.298
CCl+ carbon monochloride cation 1 Σ 1175 922 -253 1.274
SiH2Cl2 dichlorosilane 3 A1 527 426 -101 1.238
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.229
SiH2Cl2 dichlorosilane 9 B2 590 481 -109 1.226
CH2CHO Vinyloxy radical 11 A" 557 811 254 0.687
C4H6 Methylenecyclopropane 17 B1 360 299 -61 1.206
SeO2 Selenium dioxide 1 A1 922 764 -158 1.207
SeO2 Selenium dioxide 2 A1 373 287 -86 1.300
SeO2 Selenium dioxide 3 B2 966 789 -176 1.224
SO2 Sulfur dioxide 1 A1 1151 868 -284 1.327
SO2 Sulfur dioxide 2 A1 518 386 -131 1.340
SO2 Sulfur dioxide 3 B2 1362 954 -407 1.427
SO3 Sulfur trioxide 1 A1' 1065 740 -325 1.440
SO3 Sulfur trioxide 2 A2" 498 279 -219 1.783
SO3 Sulfur trioxide 3 E' 1391 944 -447 1.474
SO3 Sulfur trioxide 4 E' 530 343 -187 1.544
SeS- selenium monosulfide anion 1 Σ 469 364 -105 1.289
SeS Selenium monosulfide 1 Σ 556 443 -113 1.255
C2Cl2+ dichloroacetylene cation 5 Πu 233 173 -60 1.348
ClFO3 Perchloryl fluoride 1 A1 1061 585 -476 1.813
ClFO3 Perchloryl fluoride 2 A1 715 458 -257 1.562
ClFO3 Perchloryl fluoride 3 A1 549 260 -289 2.108
ClFO3 Perchloryl fluoride 4 E 1315 659 -656 1.997
ClFO3 Perchloryl fluoride 5 E 589 278 -311 2.122
ClFO3 Perchloryl fluoride 6 E 405 180 -225 2.249
SiO2 silicon dioxide 3 Πu 273 196 -77 1.392
HCl Hydrogen chloride 1 Σ 2991 2572 -419 1.163
HCl+ hydrogen chloride cation 1 Σ 2674 2242 -432 1.193
PF5 Phosphorus pentafluoride 1 A1' 816 623 -193 1.309
PF5 Phosphorus pentafluoride 4 A2" 575 422 -153 1.361
PF5 Phosphorus pentafluoride 5 E' 1024 840 -184 1.219
PF5 Phosphorus pentafluoride 6 E' 533 386 -147 1.381
PF5 Phosphorus pentafluoride 7 E' 174 129 -45 1.351
PF5 Phosphorus pentafluoride 8 E" 520 368 -152 1.413
HF Hydrogen fluoride 1 Σ 4138 3681 -458 1.124
NH3 Ammonia 2 A1 950 396 -554 2.397
H2SO4 Sulfuric acid 3 A 1136 835 -301 1.361
H2SO4 Sulfuric acid 4 A 831 559 -272 1.486
H2SO4 Sulfuric acid 5 A 548 347 -201 1.578
H2SO4 Sulfuric acid 6 A 422 304 -118 1.389
H2SO4 Sulfuric acid 7 A 379 240 -138 1.576
H2SO4 Sulfuric acid 8 A 224 177 -47 1.263
H2SO4 Sulfuric acid 10 B 1452 1128 -324 1.288
H2SO4 Sulfuric acid 11 B 1157 924 -233 1.252
H2SO4 Sulfuric acid 12 B 882 612 -270 1.441
H2SO4 Sulfuric acid 13 B 558 335 -223 1.664
H2SO4 Sulfuric acid 14 B 506 317 -189 1.599
H2SO4 Sulfuric acid 15 B 288 193 -94 1.488
SOCl2 thionyl chloride 1 A' 1251 953 -298 1.313
SOCl2 thionyl chloride 2 A' 492 364 -128 1.351
SOCl2 thionyl chloride 3 A' 344 237 -107 1.450
BF3+ boron trifluoride cation 4 E' 411 -289 -700 -1.422
BF3+ boron trifluoride cation 3 E' 1662 747 -914 2.224
HClO4 perchloric acid 12 A" 191 82 -109 2.333
HClO4 perchloric acid 11 A" 408 193 -215 2.110
HClO4 perchloric acid 10 A" 576 271 -305 2.126
HClO4 perchloric acid 9 A" 1242 639 -603 1.943
HClO4 perchloric acid 8 A' 405 186 -219 2.175
HClO4 perchloric acid 7 A' 548 258 -290 2.121
HClO4 perchloric acid 6 A' 569 271 -298 2.098
HClO4 perchloric acid 5 A' 711 433 -278 1.640
HClO4 perchloric acid 4 A' 1038 565 -473 1.836
HClO4 perchloric acid 3 A' 1180 641 -539 1.840
HClO4 perchloric acid 2 A' 1307 964 -343 1.356
SOCl2 thionyl chloride 4 A' 194 108 -86 1.792
SOCl2 thionyl chloride 5 A" 455 366 -89 1.242
SOCl2 thionyl chloride 6 A" 284 203 -81 1.396
PCl3 Phosphorus trichloride 1 A1 504 397 -107 1.269
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.407
PCl3 Phosphorus trichloride 3 E 482 395 -87 1.221
PCl3 Phosphorus trichloride 4 E 198 130 -68 1.519
H2O2 Hydrogen peroxide 4 A 371 176 -195 2.103
Cl2 Chlorine diatomic 1 Σg 560 453 -107 1.236
Cl2 Chlorine diatomic 1 Σg 560 453 -107 1.236
Cl2 Chlorine diatomic 1 Σg 560 453 -107 1.236
Cl2 Chlorine diatomic 1 Σg 560 453 -107 1.236
NF3 Nitrogen trifluoride 2 A1 647 533 -114 1.214
NF3 Nitrogen trifluoride 4 E 492 398 -94 1.235
PF3 Phosphorus trifluoride 1 A1 892 735 -157 1.213
PF3 Phosphorus trifluoride 2 A1 487 354 -133 1.376
PF3 Phosphorus trifluoride 3 E 860 716 -144 1.201
PF3 Phosphorus trifluoride 4 E 344 257 -87 1.337
SiF4 Silicon tetrafluoride 1 A1 800 654 -146 1.224
SiF4 Silicon tetrafluoride 2 E 268 204 -64 1.317
SiF4 Silicon tetrafluoride 4 T2 389 308 -81 1.262
HSO3F Fluorosulfonic acid 2 A 1486 1112 -374 1.336
HSO3F Fluorosulfonic acid 3 A 1243 962 -281 1.292
HSO3F Fluorosulfonic acid 4 A 1150 855 -295 1.345
HSO3F Fluorosulfonic acid 5 A 896 613 -283 1.462
HSO3F Fluorosulfonic acid 6 A 823 570 -253 1.444
HSO3F Fluorosulfonic acid 7 A 562 346 -216 1.625
HSO3F Fluorosulfonic acid 8 A 551 326 -225 1.690
HSO3F Fluorosulfonic acid 9 A 518 319 -199 1.624
HSO3F Fluorosulfonic acid 10 A 409 269 -140 1.521
HSO3F Fluorosulfonic acid 11 A 390 239 -151 1.633
HSO3F Fluorosulfonic acid 12 A 266 148 -118 1.798
BrF5 bromine pentafluoride 1 A1 683 529 -154 1.291
BrF5 bromine pentafluoride 2 A1 587 475 -112 1.236
BrF5 bromine pentafluoride 3 A1 369 243 -126 1.521
BrF5 bromine pentafluoride 4 B1 312 220 -92 1.421
BrF5 bromine pentafluoride 6 B2 281 150 -131 1.871
BrF5 bromine pentafluoride 8 E 415 272 -143 1.528
BrF5 bromine pentafluoride 9 E 237 165 -72 1.433
ClF3 Chlorine trifluoride 1 A1 752 564 -188 1.333
ClF3 Chlorine trifluoride 2 A1 529 416 -113 1.272
ClF3 Chlorine trifluoride 3 A1 328 170 -158 1.935
ClF3 Chlorine trifluoride 4 B1 328 228 -100 1.441
ClF3 Chlorine trifluoride 6 B2 442 264 -178 1.671
ICl Iodine monochloride 1 Σ 384 318 -66 1.208
Cl2O Dichlorine monoxide 2 A1 296 240 -56 1.234
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.437
SO2Cl2 Sulfuryl chloride 2 A1 577 395 -182 1.461
SO2Cl2 Sulfuryl chloride 3 A1 408 251 -157 1.626
SO2Cl2 Sulfuryl chloride 4 A1 218 111 -107 1.959
SO2Cl2 Sulfuryl chloride 5 A2 282 160 -122 1.760
SO2Cl2 Sulfuryl chloride 6 B1 586 404 -182 1.449
SO2Cl2 Sulfuryl chloride 7 B1 388 230 -158 1.689
SO2Cl2 Sulfuryl chloride 8 B2 1434 955 -479 1.501
SO2Cl2 Sulfuryl chloride 9 B2 362 212 -150 1.704
ZnCl Zinc monochloride 1 Σ 391 321 -69 1.215
IBr Iodine monobromide 1 Σ 269 221 -47 1.213
FNO3 Fluorine nitrate 7 A' 303 244 -59 1.242
BrF3 Bromine trifluoride 6 B2 350 251 -99 1.395
BrF3 Bromine trifluoride 3 A1 242 158 -84 1.528
BrF3 Bromine trifluoride 1 A1 675 550 -125 1.227
Cl3PO Phosphoryl chloride 1 A1 1322 1038 -284 1.274
Cl3PO Phosphoryl chloride 2 A1 481 334 -147 1.440
Cl3PO Phosphoryl chloride 3 A1 266 179 -87 1.486
Cl3PO Phosphoryl chloride 4 E 590 429 -161 1.375
Cl3PO Phosphoryl chloride 5 E 333 234 -99 1.425
Cl3PO Phosphoryl chloride 6 E 187 125 -62 1.495
SiCl4 Silane, tetrachloro- 1 A1 424 330 -94 1.285
SiCl4 Silane, tetrachloro- 2 E 150 116 -34 1.290
SiCl4 Silane, tetrachloro- 4 T2 221 179 -42 1.236
PCl5 Phosphorus pentachloride 1 A1' 395 278 -117 1.422
PCl5 Phosphorus pentachloride 2 A1' 370 231 -139 1.599
PCl5 Phosphorus pentachloride 3 A2" 465 377 -88 1.234
PCl5 Phosphorus pentachloride 4 A2" 299 211 -88 1.417
PCl5 Phosphorus pentachloride 5 E' 592 424 -168 1.396
PCl5 Phosphorus pentachloride 6 E' 273 187 -86 1.456
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.628
PCl5 Phosphorus pentachloride 8 E" 261 179 -82 1.457
MgCl2 Magnesium dichloride 3 Πu 110 85 -25 1.289
AsH3+ Arsine cation 2 A1 452 680 228 0.664
AsF5 Arsenic pentafluoride 8 E" 386 308 -78 1.251
AsF5 Arsenic pentafluoride 6 E' 372 298 -74 1.250
OClO Chlorine dioxide 1 A1 946 622 -323 1.519
OClO Chlorine dioxide 2 A1 448 268 -179 1.668
OClO Chlorine dioxide 3 B2 1110 626 -484 1.773
GeCl2 Germanium dichloride 2 A1 160 120 -40 1.339
AsF5 Arsenic pentafluoride 5 E' 811 675 -136 1.201
AsF5 Arsenic pentafluoride 4 A2" 400 328 -72 1.218
AsF5 Arsenic pentafluoride 1 A1' 734 586 -148 1.253
AlF3 Aluminum trifluoride 4 E' 263 218 -45 1.208
AlF3 Aluminum trifluoride 4 E' 263 218 -45 1.208
AlF3 Aluminum trifluoride 4 E' 263 218 -45 1.208
AlF3 Aluminum trifluoride 4 E' 263 218 -45 1.208
SF4 Sulfur tetrafluoride 9 B2 475 356 -119 1.336
S8 Octasulfur 10 E3 437 329 -108 1.329
S8 Octasulfur 11 E3 248 178 -70 1.395
SF4 Sulfur tetrafluoride 7 B1 353 237 -116 1.489
SF4 Sulfur tetrafluoride 6 B1 865 666 -199 1.299
SF4 Sulfur tetrafluoride 5 A2 412 321 -91 1.285
SF4 Sulfur tetrafluoride 4 A1 228 104 -124 2.202
SF4 Sulfur tetrafluoride 3 A1 532 339 -193 1.571
SF4 Sulfur tetrafluoride 2 A1 558 458 -100 1.219
SF4 Sulfur tetrafluoride 1 A1 892 668 -223 1.334
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.510
FOOF Perfluoroperoxide 1 A 1210 932 -278 1.299
F2SO Thionyl Fluoride 6 A" 393 266 -127 1.478
F2SO Thionyl Fluoride 5 A" 747 571 -176 1.308
F2SO Thionyl Fluoride 4 A' 378 217 -161 1.742
F2SO Thionyl Fluoride 3 A' 530 348 -183 1.525
F2SO Thionyl Fluoride 2 A' 808 609 -200 1.328
F2SO Thionyl Fluoride 1 A' 1335 1003 -332 1.331
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.300
C3 carbon trimer 3 Πu 63 266 203 0.238
C3 carbon trimer 3 Πu 63 266 203 0.238
C3 carbon trimer 3 Πu 63 266 203 0.238
C3 carbon trimer 3 Πu 63 266 203 0.238
CaF2 Calcium difluoride 2 A1 120 55 -65 2.178
PO2 Phosphorus dioxide 1 A1 1076 846 -230 1.271
PO2 Phosphorus dioxide 2 A1 397 322 -75 1.233
PO2 Phosphorus dioxide 3 B2 1328 865 -462 1.534
S2Cl2 Disulfur dichloride 1 A 546 395 -151 1.384
S2Cl2 Disulfur dichloride 2 A 466 372 -94 1.253
S2Cl2 Disulfur dichloride 3 A 202 141 -61 1.431
S2Cl2 Disulfur dichloride 4 A 95 64 -31 1.494
S2Cl2 Disulfur dichloride 5 B 461 378 -83 1.219
S2Cl2 Disulfur dichloride 6 B 244 166 -78 1.466
NCl nitrogen monochloride 1 Σ 828 648 -180 1.278
AlS Aluminum sulfide 1 Σ 617 508 -109 1.215
SiHCl3 Trichlorosilane 2 A1 499 400 -99 1.249
PS+ phosphorus monosulfide cation 1 Σ 845 681 -164 1.241
SiHCl3 Trichlorosilane 3 A1 254 205 -49 1.241
SiHCl3 Trichlorosilane 5 E 600 496 -104 1.210
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.250
NCl3 nitrogen trichloride 2 A1 349 287 -62 1.214
NCl3 nitrogen trichloride 4 E 257 209 -48 1.227
Si2 Silicon diatomic 1 Σg 511 404 -107 1.266
S8 Octasulfur 1 A1 475 372 -103 1.278
S8 Octasulfur 2 A1 218 156 -62 1.401
S8 Octasulfur 3 B1 411 287 -124 1.430
S8 Octasulfur 4 B2 243 173 -70 1.407
S8 Octasulfur 5 E1 471 369 -102 1.277
S8 Octasulfur 6 E1 191 139 -52 1.377
Fe(CO)5 Iron pentacarbonyl 6 A2" 2034 594 -1440 3.425
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 464 -155 1.333
Fe(CO)5 Iron pentacarbonyl 15 E' 74 50 -25 1.497
S8 Octasulfur 7 E2 475 373 -102 1.273
S8 Octasulfur 8 E2 152 108 -44 1.406
H2S2 HSSH 3 A 515 404 -110 1.272
H2S2 HSSH 4 A 417 312 -105 1.337
SiH3Cl chlorosilane 3 A1 551 440 -111 1.253
F3PO Phosphoryl fluoride 1 A1 1417 1100 -317 1.288
F3PO Phosphoryl fluoride 2 A1 873 665 -208 1.314
F3PO Phosphoryl fluoride 3 A1 472 348 -124 1.357
F3PO Phosphoryl fluoride 4 E 991 789 -202 1.257
F3PO Phosphoryl fluoride 5 E 482 325 -157 1.483
F3PO Phosphoryl fluoride 6 E 336 233 -103 1.442
N2O4 Dinitrogen tetroxide 9 B2u 265 210 -55 1.264
SiCl2 Dichlorosilylene 1 A1 522 416 -106 1.254
SiCl2 Dichlorosilylene 2 A1 201 147 -54 1.366
SiCl2 Dichlorosilylene 3 B2 509 413 -96 1.233
MgOH magnesium hydroxide 3 Π 188 365 177 0.515
AlCl Aluminum monochloride 1 Σ 482 397 -85 1.215
CaOH Calcium monohydroxide 2 Σ 353 622 269 0.567
CaOH Calcium monohydroxide 3 Π 609 461 -148 1.321
BF Boron monofluoride 1 Σ 1402 1125 -277 1.246
P4 Phosphorus tetramer 1 A1 601 477 -123 1.258
P4 Phosphorus tetramer 2 E 361 278 -83 1.297
SiH- silicon monohydride anion 1 Σ 2175 1650 -525 1.318
SiH- silicon monohydride anion 1 Σ 2175 1650 -525 1.319
SiH- silicon monohydride anion 1 Σ 2175 1650 -525 1.318
SiH- silicon monohydride anion 1 Σ 2175 1650 -525 1.319
P4 Phosphorus tetramer 3 T2 467 357 -110 1.306
PS phosphorus sulfide 1 Σ 739 588 -151 1.258
S3- Sulfur trimer anion 3 B2 594 434 -160 1.369
S3 Sulfur trimer 1 A1 581 437 -144 1.328
S3 Sulfur trimer 2 A1 281 189 -92 1.489
S3 Sulfur trimer 3 B2 680 481 -199 1.414
SF2 sulfur difluoride 1 A1 839 683 -156 1.228
SF2 sulfur difluoride 2 A1 355 250 -105 1.421
SF2 sulfur difluoride 3 B2 813 663 -150 1.227
AlF2Cl Aluminum chloride difluoride 3 A1 250 207 -43 1.206
HPO HPO 2 A' 1188 980 -208 1.212
SO Sulfur monoxide 1 Σ 1151 927 -224 1.241
SO Sulfur monoxide 1 Σ 1151 927 -224 1.241
SO Sulfur monoxide 1 Σ 1151 927 -224 1.241
SO Sulfur monoxide 1 Σ 1151 927 -224 1.241
BrCl Bromine monochloride 1 Σ 444 365 -80 1.219
P2H4 H2PPH2 6 A 437 350 -87 1.250
P2H4 H2PPH2 7 A 169 125 -44 1.357
SiCl Clorosilylidyne 1 Σ 536 420 -116 1.276
H3O+ hydronium 2 A1 954 620 -335 1.540
GaCl3 Gallium trichloride 1 A1' 382 310 -72 1.234
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.274
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.274
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.274
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.274
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.481
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.481
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.481
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.481
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.303
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.303
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.303
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.303
SiF silicon monofluoride 1 Σ 857 709 -148 1.209
GeS2 Germanium disulfide 1 Σg 475 392 -83 1.212
SCl sulfur monochloride 1 Σ 575 444 -130 1.293
SCl sulfur monochloride 1 Σ 575 444 -130 1.293
SCl sulfur monochloride 1 Σ 575 444 -130 1.293
SCl sulfur monochloride 1 Σ 575 444 -130 1.293
PF phosphorus monofluoride 1 Σ 847 701 -146 1.209
PF+ phosphorus monofluoride cation 1 Σ 1053 828 -225 1.272
PCl phosphorus chloride 1 Σ 577 423 -154 1.364
SF5Cl sulfur chloropentafluoride 1 A1 855 663 -192 1.289
SF5Cl sulfur chloropentafluoride 2 A1 707 501 -206 1.412
SF5Cl sulfur chloropentafluoride 3 A1 602 403 -199 1.493
SF5Cl sulfur chloropentafluoride 4 A1 402 265 -137 1.519
SF5Cl sulfur chloropentafluoride 5 B1 625 305 -320 2.049
SF5Cl sulfur chloropentafluoride 7 B2 505 203 -302 2.484
SF5Cl sulfur chloropentafluoride 8 E 909 700 -209 1.299
SF5Cl sulfur chloropentafluoride 9 E 579 355 -224 1.630
SF5Cl sulfur chloropentafluoride 10 E 441 262 -179 1.683
SF5Cl sulfur chloropentafluoride 11 E 397 157 -240 2.523
SO+ sulfur monoxide cation 1 Σ 1360 1087 -273 1.252
HOClO Chlorous acid 3 A 978 665 -313 1.471
HOClO Chlorous acid 4 A 592 469 -122 1.260
GeF2 Germanium difluoride 2 A1 263 215 -48 1.224
BBr Boron monobromide 1 Σ 684 565 -119 1.211
BCl boron monochloride 1 Σ 840 642 -198 1.309
SSO Disulfur monoxide 1 A' 1166 870 -297 1.341
SSO Disulfur monoxide 2 A' 679 471 -208 1.441
SSO Disulfur monoxide 3 A' 380 271 -109 1.402
OBrO OBrO 1 A1 799 621 -179 1.288
OBrO OBrO 2 A1 312 222 -90 1.404
OBrO OBrO 3 B2 849 608 -240 1.395
HS2 Thiosulfeno radical 3 A' 596 438 -158 1.360
S2 Sulfur diatomic 1 Σg 726 540 -186 1.344
ND3 Ammonia-d3 2 A1 748 304 -444 2.464
ClONO2 Chlorine nitrate 7 A' 273 205 -68 1.332
ClO Monochlorine monoxide 1 Σ 854 673 -181 1.269
ClO Monochlorine monoxide 1 Σ 854 673 -181 1.269
ClO Monochlorine monoxide 1 Σ 854 673 -181 1.269
ClO Monochlorine monoxide 1 Σ 854 673 -181 1.269
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.716
ClOO chloroperoxy radical 2 A' 414 239 -174 1.728
ClOO chloroperoxy radical 3 A' 201 113 -88 1.783
ClS2 Sulfur chloride 1 A' 662 476 -186 1.392
ClS2 Sulfur chloride 2 A' 450 353 -97 1.274
ClS2 Sulfur chloride 3 A' 196 150 -46 1.307
SiCl3 trichlorosilyl radical 1 A1 470 359 -111 1.310
SiCl3 trichlorosilyl radical 3 E 582 460 -122 1.264
H2POH Phosphinous acid 6 A' 797 651 -146 1.224
H2POH Phosphinous acid 9 A" 375 242 -134 1.554
SF3 Sulfur trifluoride 1 A' 844 679 -165 1.243
SF3 Sulfur trifluoride 5 A" 682 534 -148 1.276
Al2 Aluminum diatomic 1 Σg 286 206 -80 1.385
H2OH2O water dimer 7 A' 143 233 90 0.615
H2OH2O water dimer 8 A' 103 205 102 0.502
H2OH2O water dimer 10 A" 523 805 282 0.650
H2OH2O water dimer 11 A" 108 179 71 0.603
H2OH2O water dimer 12 A" 88 163 75 0.539
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522