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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/3-21G
Calculated values were scaled by 0.9649.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 371 171 0.538
CH3OH Methyl alcohol 12 A" 200 374 174 0.535
CH3OH Methyl alcohol 12 A" 200 371 171 0.538
CH3OH Methyl alcohol 12 A" 200 374 174 0.535
CH3CONH2 Acetamide 20 A 259 401 142 0.645
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.690
C2H6O2S Dimethyl sulfone 7 A1 703 532 -171 1.321
C2H6O2S Dimethyl sulfone 8 A1 496 380 -116 1.304
C2H6O2S Dimethyl sulfone 9 A1 294 229 -65 1.283
C2H6O2S Dimethyl sulfone 13 A2 326 191 -135 1.711
C2H6O2S Dimethyl sulfone 19 B1 396 265 -131 1.493
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.669
C2H6O2S Dimethyl sulfone 26 B2 771 597 -174 1.290
C2H6O2S Dimethyl sulfone 27 B2 465 300 -165 1.550
CH3COOH Acetic acid 11 A' 657 543 -114 1.209
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 830 -176 1.212
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 520 -152 1.293
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 286 -96 1.335
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 241 -67 1.280
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 540 -155 1.287
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 221 -112 1.505
CH3SCH3 Dimethyl sulfide 7 A1 282 230 -52 1.224
CHONH2 formamide 12 A" 289 480 191 0.601
HNCO Isocyanic acid 4 A' 777 575 -201 1.350
HNCO Isocyanic acid 5 A' 577 481 -96 1.200
CH3COCl Acetyl Chloride 9 A' 445 362 -83 1.229
CF3Cl Methane, chlorotrifluoro- 6 E 350 291 -59 1.203
CBr2F2 Methane, dibromodifluoro- 3 A1 140 292 152 0.479
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 519 -113 1.217
CCl2O Phosgene 5 B2 849 667 -182 1.272
CCl2O Phosgene 2 A1 567 452 -115 1.254
CFCl3 Trichloromonofluoromethane 2 A1 535 433 -102 1.235
CFCl3 Trichloromonofluoromethane 4 E 847 702 -145 1.206
CF2Cl2 difluorodichloromethane 3 A1 458 370 -88 1.237
CF2Cl2 difluorodichloromethane 6 B1 902 734 -168 1.228
CF2Cl2 difluorodichloromethane 7 B1 437 357 -80 1.223
CF2Cl2 difluorodichloromethane 9 B2 446 359 -87 1.242
CF3Cl Methane, chlorotrifluoro- 3 A1 476 373 -103 1.277
CHF2Cl difluorochloromethane 9 A" 366 299 -66 1.221
CHF2Cl difluorochloromethane 6 A' 413 328 -85 1.261
CHF2Cl difluorochloromethane 4 A' 812 659 -153 1.233
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COOCH3 methyl acetate 26 A" 136 68 -68 2.003
CH3COOCH3 methyl acetate 27 A" 110 60 -50 1.841
C6H5NO2 Nitrobenzene 2 A1 3080 1566 -1514 1.966
C6H5NO2 Nitrobenzene 3 A1 3050 1477 -1573 2.065
C6H5NO2 Nitrobenzene 4 A1 1588 1190 -398 1.334
C6H5NO2 Nitrobenzene 5 A1 1480 1151 -329 1.286
C6H5NO2 Nitrobenzene 6 A1 1348 1069 -279 1.262
C6H5NO2 Nitrobenzene 9 A1 1021 765 -256 1.335
C6H5NO2 Nitrobenzene 10 A1 1002 655 -347 1.529
C6H5NO2 Nitrobenzene 11 A1 851 391 -460 2.175
C6H5NO2 Nitrobenzene 14 A2 975 426 -549 2.286
C6H5NO2 Nitrobenzene 15 A2 838 83 -755 10.088
C6H5NO2 Nitrobenzene 18 B1 998 790 -208 1.263
C6H5NO2 Nitrobenzene 19 B1 936 709 -227 1.321
C6H5NO2 Nitrobenzene 20 B1 791 642 -149 1.233
C6H5NO2 Nitrobenzene 21 B1 704 443 -261 1.590
C6H5NO2 Nitrobenzene 22 B1 675 177 -498 3.804
C6H5NO2 Nitrobenzene 25 B2 3080 1575 -1505 1.955
C6H5NO2 Nitrobenzene 26 B2 3080 1463 -1617 2.105
C6H5NO2 Nitrobenzene 27 B2 1612 1331 -281 1.211
C6H5NO2 Nitrobenzene 31 B2 1308 1074 -234 1.218
C6H5NO2 Nitrobenzene 32 B2 1162 629 -533 1.846
C6H5NO2 Nitrobenzene 33 B2 1069 481 -588 2.221
C6H5NO2 Nitrobenzene 34 B2 613 252 -361 2.433
C3H6O 2-Propen-1-ol 22 A 377 302 -76 1.251
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.861
C2H2O2 Ethanedial 7 Au 127 198 71 0.641
CH3OCHO methyl formate 18 A" 130 58 -72 2.232
C5H8 Cyclopentene 18 A' 254 115 -139 2.200
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.316
C4H8 cyclobutane 6 A1 199 159 -40 1.253
CH2N4 1H-Tetrazole 11 A' 925 737 -188 1.255
C2H4O3 trioxolane124 21 B 193 159 -34 1.216
C2H2N4 sym-tetrazine 13 B2u 883 701 -182 1.260
N2H4 Hydrazine 6 A 780 621 -159 1.256
C4H6O2 2,3-Butanedione 16 Au 48 17 -31 2.854
C4H6O2 2,3-Butanedione 21 Bg 240 49 -191 4.940
COFCl Carbonic chloride fluoride 4 A' 501 408 -93 1.228
COFCl Carbonic chloride fluoride 5 A' 415 345 -70 1.203
C2N2 Cyanogen 4 Πg 503 762 259 0.660
C3H6O Oxetane 7 A1 1018 829 -189 1.229
C3H6O Oxetane 23 B2 1228 936 -292 1.311
Cl2CS Thiophosgene 2 A1 505 419 -86 1.206
Cl2CS Thiophosgene 5 B2 816 655 -161 1.247
C5H12 Propane, 2,2-dimethyl- 12 T1 203 316 113 0.643
C2H3NO3 Oxamic acid 3 A' 2600 3353 753 0.775
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.237
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.418
C3O2 Carbon suboxide 7 Πu 61 147 86 0.414
HCNO fulminic acid 5 Π 224 527 303 0.426
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 81 -21 1.255
C6H10 1,5-Hexadiene 14 Ag 351 264 -87 1.330
C6H10 1,5-Hexadiene 29 Bg 264 170 -94 1.551
CH2FCl fluorochloromethane 5 A' 760 602 -158 1.263
CH2FCl fluorochloromethane 6 A' 385 310 -75 1.243
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.531
COBr2 Carbonic dibromide 6 B2 512 320 -192 1.600
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.296
CH3SSCH3 Disulfide, dimethyl 10 A 509 406 -103 1.255
CH3SSCH3 Disulfide, dimethyl 11 A 240 185 -55 1.300
CH3SSCH3 Disulfide, dimethyl 12 A 134 108 -26 1.244
CH3SSCH3 Disulfide, dimethyl 13 A 117 70 -47 1.678
CH3SSCH3 Disulfide, dimethyl 23 B 274 214 -60 1.281
CH2D2 methane-d2 6 B1 3013 2248 -765 1.340
CH2D2 methane-d2 8 B2 2234 3039 805 0.735
C4N2 2-Butynedinitrile 6 Πg 504 912 408 0.553
C4N2 2-Butynedinitrile 8 Πu 472 689 217 0.685
GeO2 Germanium dioxide 3 Πu 196 -82 -277 -2.390
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.653
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.653
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
LiOH lithium hydroxide 3 Π 257 410 153 0.626
NaOH sodium hydroxide 3 Π 300 226 -74 1.327
CuO Copper Monoxide 1 Σ 640 926 285 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CCl2 dichloromethylene 3 B2 758 565 -193 1.341
CCl2 dichloromethylene 2 A1 335 267 -68 1.254
CH3OO methylperoxy radical 12 A" 170 129 -41 1.314
CH3 Methyl radical 2 A2" 606 476 -131 1.274
CH3 Methyl radical 2 A2" 606 476 -131 1.274
CH3 Methyl radical 2 A2" 606 476 -131 1.274
CH3 Methyl radical 2 A2" 606 476 -131 1.274
CH2OH Hydroxymethyl radical 9 A 234 417 183 0.561
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.312
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 148 -116 1.787
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.644
COHCl Formyl chloride 4 A' 739 603 -136 1.226
COHCl Formyl chloride 5 A' 457 367 -90 1.246
SF6 Sulfur Hexafluoride 1 A1g 774 633 -140 1.222
SF6 Sulfur Hexafluoride 4 T1u 616 423 -193 1.457
SF6 Sulfur Hexafluoride 5 T2g 525 355 -170 1.477
SF6 Sulfur Hexafluoride 6 T2u 347 227 -120 1.528
C6H8 1,3,5-Hexatriene, (Z)- 35 B2 479 686 207 0.699
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 351 108 0.691
SO2F2 Sulfuryl fluoride 1 A1 1269 1000 -269 1.269
SO2F2 Sulfuryl fluoride 2 A1 848 697 -151 1.216
SO2F2 Sulfuryl fluoride 3 A1 544 386 -158 1.408
SO2F2 Sulfuryl fluoride 4 A1 385 253 -132 1.520
SO2F2 Sulfuryl fluoride 5 A2 388 263 -125 1.475
SO2F2 Sulfuryl fluoride 7 B1 539 351 -188 1.537
SO2F2 Sulfuryl fluoride 8 B2 1502 1151 -351 1.305
SO2F2 Sulfuryl fluoride 9 B2 553 377 -176 1.466
CCl3 Trichloromethyl radical 3 E 898 722 -176 1.244
OH- hydroxide anion 1 Σ 3738 2596 -1143 1.440
OH Hydroxyl radical 1 Σ 3738 3138 -600 1.191
OH+ hydoxyl cation 1 Σ 3113 2572 -541 1.210
SiH2Cl2 dichlorosilane 9 B2 590 489 -101 1.207
SiH2Cl2 dichlorosilane 3 A1 527 431 -96 1.224
CCl+ carbon monochloride cation 1 Σ 1175 900 -275 1.306
CCl carbon monochloride 1 Σ 877 639 -238 1.372
NF2 Difluoroamino radical 2 A1 573 454 -119 1.262
C2Cl2 dichloroacetylene 4 Πg 333 583 250 0.572
HClO4 perchloric acid 5 A' 711 500 -211 1.423
HClO4 perchloric acid 6 A' 569 330 -239 1.726
HClO4 perchloric acid 7 A' 548 307 -241 1.785
HClO4 perchloric acid 8 A' 405 207 -198 1.960
HClO4 perchloric acid 9 A" 1242 821 -421 1.513
HClO4 perchloric acid 10 A" 576 336 -240 1.714
HClO4 perchloric acid 11 A" 408 233 -175 1.753
HClO4 perchloric acid 12 A" 191 -209 -400 -0.913
NH3 Ammonia 2 A1 950 737 -213 1.289
SO2 Sulfur dioxide 1 A1 1151 917 -234 1.255
SO2 Sulfur dioxide 2 A1 518 412 -106 1.257
SO2 Sulfur dioxide 3 B2 1362 1064 -298 1.280
SO3 Sulfur trioxide 1 A1' 1065 811 -254 1.314
SO3 Sulfur trioxide 2 A2" 498 301 -197 1.655
SO3 Sulfur trioxide 3 E' 1391 1069 -322 1.301
SO3 Sulfur trioxide 4 E' 530 387 -143 1.369
SeS- selenium monosulfide anion 1 Σ 469 377 -92 1.243
SeS Selenium monosulfide 1 Σ 556 440 -116 1.263
C2Cl2+ dichloroacetylene cation 4 Πg 318 608 290 0.523
HClO4 perchloric acid 2 A' 1307 1057 -250 1.236
HClO4 perchloric acid 3 A' 1180 817 -363 1.444
HClO4 perchloric acid 4 A' 1038 677 -361 1.534
ClFO3 Perchloryl fluoride 1 A1 1061 700 -361 1.516
ClFO3 Perchloryl fluoride 2 A1 715 527 -188 1.356
ClFO3 Perchloryl fluoride 3 A1 549 314 -235 1.747
ClFO3 Perchloryl fluoride 4 E 1315 843 -472 1.559
ClFO3 Perchloryl fluoride 5 E 589 337 -252 1.747
ClFO3 Perchloryl fluoride 6 E 405 220 -185 1.843
SiO2 silicon dioxide 3 Πu 273 116 -157 2.349
BF3+ boron trifluoride cation 3 E' 1662 929 -732 1.788
BF3+ boron trifluoride cation 4 E' 411 111 -300 3.714
HCl Hydrogen chloride 1 Σ 2991 2575 -416 1.161
HCl+ hydrogen chloride cation 1 Σ 2674 2234 -439 1.197
PF5 Phosphorus pentafluoride 4 A2" 575 455 -120 1.264
PF5 Phosphorus pentafluoride 6 E' 533 422 -111 1.264
PF5 Phosphorus pentafluoride 8 E" 520 392 -128 1.328
HF Hydrogen fluoride 1 Σ 4138 3501 -638 1.182
MgF2 Magnesium fluoride 3 Πu 165 103 -62 1.596
HNO3 Nitric acid 7 A' 579 474 -105 1.221
SOCl2 thionyl chloride 1 A' 1251 1026 -225 1.219
SOCl2 thionyl chloride 2 A' 492 364 -128 1.352
SOCl2 thionyl chloride 3 A' 344 235 -109 1.465
SOCl2 thionyl chloride 4 A' 194 108 -86 1.800
SOCl2 thionyl chloride 5 A" 455 360 -95 1.265
NF3 Nitrogen trifluoride 2 A1 647 522 -125 1.240
NF3 Nitrogen trifluoride 4 E 492 385 -107 1.279
SOCl2 thionyl chloride 6 A" 284 201 -83 1.414
PCl3 Phosphorus trichloride 1 A1 504 403 -101 1.249
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.407
PCl3 Phosphorus trichloride 3 E 482 396 -86 1.218
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.469
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
Cl2 Chlorine diatomic 1 Σg 560 452 -108 1.240
Cl2 Chlorine diatomic 1 Σg 560 452 -108 1.240
Cl2 Chlorine diatomic 1 Σg 560 452 -108 1.240
Cl2 Chlorine diatomic 1 Σg 560 452 -108 1.240
H2SO4 Sulfuric acid 4 A 831 652 -179 1.275
H2SO4 Sulfuric acid 5 A 548 399 -149 1.372
H2SO4 Sulfuric acid 6 A 422 343 -79 1.231
H2SO4 Sulfuric acid 7 A 379 248 -130 1.524
H2SO4 Sulfuric acid 8 A 224 151 -73 1.482
H2SO4 Sulfuric acid 10 B 1452 1200 -252 1.210
H2SO4 Sulfuric acid 12 B 882 735 -147 1.200
H2SO4 Sulfuric acid 13 B 558 369 -189 1.510
H2SO4 Sulfuric acid 14 B 506 355 -151 1.426
H2SO4 Sulfuric acid 15 B 288 193 -94 1.487
F2SO Thionyl Fluoride 1 A' 1335 1071 -264 1.247
F2SO Thionyl Fluoride 3 A' 530 389 -141 1.363
F2SO Thionyl Fluoride 4 A' 378 246 -132 1.538
F2SO Thionyl Fluoride 6 A" 393 295 -97 1.328
FOOF Perfluoroperoxide 1 A 1210 938 -272 1.290
FOOF Perfluoroperoxide 4 A 202 162 -40 1.245
FOOF Perfluoroperoxide 5 B 614 911 297 0.674
PF3 Phosphorus trifluoride 2 A1 487 394 -93 1.235
PF3 Phosphorus trifluoride 4 E 344 283 -61 1.216
SF4 Sulfur tetrafluoride 3 A1 532 397 -135 1.339
SF4 Sulfur tetrafluoride 4 A1 228 124 -104 1.834
SF4 Sulfur tetrafluoride 7 B1 353 275 -78 1.286
SF4 Sulfur tetrafluoride 9 B2 475 396 -79 1.201
AlF3 Aluminum trifluoride 2 A2" 297 245 -52 1.213
AlF3 Aluminum trifluoride 2 A2" 297 245 -52 1.213
AlF3 Aluminum trifluoride 2 A2" 297 245 -52 1.213
AlF3 Aluminum trifluoride 2 A2" 297 245 -52 1.213
AsH3+ Arsine cation 2 A1 452 651 199 0.694
BeF2 Beryllium fluoride 3 Πu 343 260 -82 1.317
HSO3F Fluorosulfonic acid 2 A 1486 1195 -291 1.244
HSO3F Fluorosulfonic acid 6 A 823 668 -155 1.233
HSO3F Fluorosulfonic acid 7 A 562 390 -172 1.441
HSO3F Fluorosulfonic acid 8 A 551 363 -188 1.518
HSO3F Fluorosulfonic acid 9 A 518 352 -166 1.470
HSO3F Fluorosulfonic acid 10 A 409 293 -116 1.396
HSO3F Fluorosulfonic acid 11 A 390 251 -139 1.553
HSO3F Fluorosulfonic acid 12 A 266 188 -78 1.417
F2O Difluorine monoxide 2 A1 461 383 -78 1.204
BrF5 bromine pentafluoride 3 A1 369 279 -90 1.322
BrF5 bromine pentafluoride 4 B1 312 234 -78 1.333
BrF5 bromine pentafluoride 6 B2 281 153 -128 1.840
BrF5 bromine pentafluoride 8 E 415 299 -116 1.386
BrF5 bromine pentafluoride 9 E 237 171 -66 1.384
ClF3 Chlorine trifluoride 1 A1 752 593 -159 1.269
ClF3 Chlorine trifluoride 3 A1 328 200 -128 1.638
ClF3 Chlorine trifluoride 4 B1 328 238 -90 1.379
ClF3 Chlorine trifluoride 6 B2 442 278 -164 1.592
ICl Iodine monochloride 1 Σ 384 320 -64 1.202
SO2Cl2 Sulfuryl chloride 1 A1 1205 912 -293 1.322
SO2Cl2 Sulfuryl chloride 2 A1 577 420 -157 1.374
SO2Cl2 Sulfuryl chloride 3 A1 408 257 -151 1.587
SO2Cl2 Sulfuryl chloride 4 A1 218 113 -105 1.937
SO2Cl2 Sulfuryl chloride 5 A2 282 153 -129 1.841
SO2Cl2 Sulfuryl chloride 6 B1 586 395 -191 1.484
SO2Cl2 Sulfuryl chloride 7 B1 388 228 -160 1.702
SO2Cl2 Sulfuryl chloride 8 B2 1434 1082 -352 1.325
SO2Cl2 Sulfuryl chloride 9 B2 362 209 -153 1.732
BrF3 Bromine trifluoride 1 A1 675 558 -117 1.211
BrF3 Bromine trifluoride 3 A1 242 168 -74 1.441
BrF3 Bromine trifluoride 6 B2 350 267 -83 1.313
KF Potassium Fluoride 1 Σ 428 341 -87 1.254
FNO Nitrosyl fluoride 1 A' 1844 1491 -353 1.237
FNO3 Fluorine nitrate 1 A' 1759 1453 -306 1.210
NCl3 nitrogen trichloride 4 E 257 209 -48 1.229
Cl3PO Phosphoryl chloride 2 A1 481 341 -140 1.409
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.466
Cl3PO Phosphoryl chloride 4 E 590 427 -163 1.383
Cl3PO Phosphoryl chloride 5 E 333 243 -90 1.371
Cl3PO Phosphoryl chloride 6 E 187 130 -57 1.437
SiCl4 Silane, tetrachloro- 1 A1 424 341 -83 1.245
SiCl4 Silane, tetrachloro- 4 T2 221 181 -40 1.219
O3 Ozone 2 A1 705 552 -153 1.277
HBr hydrogen bromide 1 Σ 2649 2187 -462 1.211
HBr+ hydrogen bromide cation 1 Σ 2442 2011 -431 1.214
OClO Chlorine dioxide 1 A1 946 660 -286 1.433
OClO Chlorine dioxide 2 A1 448 299 -148 1.495
OClO Chlorine dioxide 3 B2 1110 710 -400 1.563
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.265
NO2 Nitrogen dioxide 1 A1 1318 1092 -226 1.207
NO2 Nitrogen dioxide 3 B2 1618 1281 -337 1.263
S2Cl2 Disulfur dichloride 1 A 546 401 -145 1.363
S2Cl2 Disulfur dichloride 2 A 466 374 -92 1.247
S2Cl2 Disulfur dichloride 3 A 202 142 -60 1.424
S2Cl2 Disulfur dichloride 4 A 95 66 -29 1.449
S2Cl2 Disulfur dichloride 5 B 461 381 -80 1.210
S2Cl2 Disulfur dichloride 6 B 244 168 -76 1.452
SiHCl3 Trichlorosilane 2 A1 499 405 -94 1.232
SiHCl3 Trichlorosilane 3 A1 254 203 -51 1.251
N2O4 Dinitrogen tetroxide 9 B2u 265 181 -84 1.468
SCl2 Sulfur dichloride 1 A1 525 416 -109 1.261
SCl2 Sulfur dichloride 1 A1 525 416 -109 1.261
SCl2 Sulfur dichloride 1 A1 525 416 -109 1.261
SCl2 Sulfur dichloride 1 A1 525 416 -109 1.261
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.485
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.485
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.485
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.485
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.302
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.302
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.302
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.302
S8 Octasulfur 1 A1 475 381 -94 1.248
S8 Octasulfur 2 A1 218 155 -63 1.407
S8 Octasulfur 3 B1 411 300 -111 1.369
S8 Octasulfur 4 B2 243 172 -71 1.415
S8 Octasulfur 5 E1 471 377 -94 1.248
S8 Octasulfur 6 E1 191 139 -52 1.379
S8 Octasulfur 7 E2 475 381 -94 1.246
S8 Octasulfur 8 E2 152 108 -44 1.402
S8 Octasulfur 10 E3 437 339 -98 1.288
S8 Octasulfur 11 E3 248 177 -71 1.403
N2O4 Dinitrogen tetroxide 5 B1u 1261 1049 -213 1.203
N2O4 Dinitrogen tetroxide 8 B2u 1757 1454 -303 1.208
P4 Phosphorus tetramer 1 A1 601 491 -110 1.224
P4 Phosphorus tetramer 2 E 361 286 -75 1.261
P4 Phosphorus tetramer 3 T2 467 364 -103 1.283
NCl nitrogen monochloride 1 Σ 828 658 -170 1.258
Li2O dilithium oxide 3 Πu 112 71 -40 1.565
C3 carbon trimer 3 Πu 63 158 95 0.402
C3 carbon trimer 3 Πu 63 157 94 0.404
C3 carbon trimer 3 Πu 63 158 95 0.402
C3 carbon trimer 3 Πu 63 157 94 0.404
PS phosphorus sulfide 1 Σ 739 582 -158 1.271
PO2 Phosphorus dioxide 3 B2 1328 940 -387 1.412
P2H4 H2PPH2 6 A 437 358 -79 1.222
P2H4 H2PPH2 7 A 169 117 -52 1.446
PS+ phosphorus monosulfide cation 1 Σ 845 681 -163 1.240
S3- Sulfur trimer anion 3 B2 594 432 -162 1.374
S3 Sulfur trimer 1 A1 581 439 -142 1.323
S3 Sulfur trimer 2 A1 281 189 -92 1.490
S3 Sulfur trimer 3 B2 680 478 -202 1.423
ClNO2 Nitryl chloride 6 B2 408 331 -77 1.232
H2S2 HSSH 3 A 515 408 -106 1.260
H2S2 HSSH 4 A 417 311 -106 1.342
SiH3Cl chlorosilane 3 A1 551 443 -108 1.243
F3PO Phosphoryl fluoride 3 A1 472 389 -83 1.214
F3PO Phosphoryl fluoride 5 E 482 364 -118 1.325
F3PO Phosphoryl fluoride 6 E 336 266 -70 1.263
ND3 Ammonia-d3 2 A1 748 563 -185 1.329
SiCl2 Dichlorosilylene 1 A1 522 417 -104 1.250
SiCl2 Dichlorosilylene 2 A1 201 149 -51 1.343
SiCl2 Dichlorosilylene 3 B2 509 416 -94 1.226
DO Hydroxyl-d 1 Σ 2720 2284 -436 1.191
KrF2 Krypton difluoride 3 Πu 235 191 -44 1.232
NH Imidogen 1 Σ 3283 2808 -474 1.169
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
SF5Cl sulfur chloropentafluoride 3 A1 602 436 -166 1.380
SF5Cl sulfur chloropentafluoride 4 A1 402 274 -128 1.469
SF5Cl sulfur chloropentafluoride 5 B1 625 331 -294 1.888
SF5Cl sulfur chloropentafluoride 7 B2 505 206 -299 2.450
SF5Cl sulfur chloropentafluoride 9 E 579 389 -190 1.488
SF5Cl sulfur chloropentafluoride 10 E 441 278 -163 1.585
SF5Cl sulfur chloropentafluoride 11 E 397 151 -246 2.636
SO+ sulfur monoxide cation 1 Σ 1360 1117 -243 1.217
HOClO Chlorous acid 3 A 978 725 -253 1.349
NH2- amino anion 3 B2 3190 2564 -627 1.244
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1234 -289 1.234
PCl phosphorus chloride 1 Σ 577 419 -158 1.376
H3O+ hydronium 2 A1 954 462 -493 2.067
SF2 sulfur difluoride 2 A1 355 278 -77 1.275
NH2- amino anion 1 A1 3122 2536 -586 1.231
BCl boron monochloride 1 Σ 840 661 -179 1.271
ClOO chloroperoxy radical 2 A' 414 323 -90 1.279
ClOO chloroperoxy radical 3 A' 201 124 -77 1.625
HS2 Thiosulfeno radical 3 A' 596 439 -157 1.358
ClONO2 Chlorine nitrate 1 A' 1737 1423 -314 1.221
ClONO2 Chlorine nitrate 7 A' 273 214 -60 1.280
H2OH2O water dimer 6 A' 311 536 225 0.580
H2OH2O water dimer 7 A' 143 286 143 0.499
H2OH2O water dimer 7 A' 143 286 143 0.499
H2OH2O water dimer 8 A' 103 203 100 0.507
H2OH2O water dimer 8 A' 103 203 100 0.507
H2OH2O water dimer 10 A" 523 858 335 0.610
H2OH2O water dimer 10 A" 523 858 335 0.610
H2OH2O water dimer 11 A" 108 224 116 0.481
H2OH2O water dimer 11 A" 108 224 116 0.481
ClO Monochlorine monoxide 1 Σ 854 707 -146 1.207
ClO Monochlorine monoxide 1 Σ 854 707 -146 1.207
ClO Monochlorine monoxide 1 Σ 854 707 -146 1.207
ClO Monochlorine monoxide 1 Σ 854 707 -146 1.207
SCl sulfur monochloride 1 Σ 575 444 -131 1.295
SCl sulfur monochloride 1 Σ 575 444 -131 1.295
SCl sulfur monochloride 1 Σ 575 444 -131 1.295
SCl sulfur monochloride 1 Σ 575 444 -131 1.295
FO2 Dioxygen monofluoride 1 A' 1487 1086 -401 1.369
SSO Disulfur monoxide 1 A' 1166 939 -227 1.242
SSO Disulfur monoxide 2 A' 679 461 -218 1.471
SSO Disulfur monoxide 3 A' 380 268 -112 1.418
OBrO OBrO 1 A1 799 665 -134 1.202
OBrO OBrO 3 B2 849 702 -146 1.208
SiCl Clorosilylidyne 1 Σ 536 422 -114 1.270
S2 Sulfur diatomic 1 Σg 726 538 -188 1.350
SiCl3 trichlorosilyl radical 1 A1 470 367 -103 1.281
SiCl3 trichlorosilyl radical 3 E 582 468 -114 1.244
DF Hydrofluoric acid-d 1 Σ 2998 2538 -461 1.182
H2OH2O water dimer 3 A' 3601 3146 -455 1.145
H2OH2O water dimer 3 A' 3601 3146 -455 1.145
H2OH2O water dimer 6 A' 311 536 225 0.580
BBr Boron monobromide 1 Σ 684 543 -141 1.261
Mg2 Magnesium diatomic 1 Σg 51 38 -13 1.329
Mg2 Magnesium diatomic 1 Σg 51 38 -13 1.329
Mg2 Magnesium diatomic 1 Σg 51 38 -13 1.329
Mg2 Magnesium diatomic 1 Σg 51 38 -13 1.329
ClS2 Sulfur chloride 1 A' 662 475 -187 1.395
ClS2 Sulfur chloride 2 A' 450 354 -96 1.271
ClS2 Sulfur chloride 3 A' 196 150 -46 1.310
ZnCH3 Zinc monomethyl 6 E 315 636 321 0.495
H2POH Phosphinous acid 9 A" 375 205 -171 1.835
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.254
ONONO Nitrosyl nitrite 7 B2 1697 1409 -288 1.204
ONONO Nitrosyl nitrite 9 B2 380 587 207 0.647