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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 HF/SDD
Calculated values were scaled by 0.9004.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 292 92 0.684
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3OH Methyl alcohol 12 A" 200 292 92 0.684
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3COOH Acetic acid 11 A' 657 545 -112 1.205
CH3CONH2 Acetamide 20 A 259 402 143 0.644
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.653
CH3COCH3 Acetone 12 A2 77 27 -50 2.864
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 623 -383 1.616
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 543 -129 1.238
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 276 -106 1.386
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 234 -74 1.317
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 239 -94 1.394
CH3NH2 methyl amine 9 A' 780 587 -193 1.329
C2H6O2S Dimethyl sulfone 6 A1 1013 658 -355 1.540
C2H6O2S Dimethyl sulfone 7 A1 703 522 -181 1.346
HCN+ hydrogen cyanide cation 2 Σ 1800 1283 -517 1.403
C2H6O2S Dimethyl sulfone 8 A1 496 287 -209 1.729
C2H6O2S Dimethyl sulfone 9 A1 294 216 -78 1.361
C2H6O2S Dimethyl sulfone 13 A2 326 222 -104 1.466
C2H6O2S Dimethyl sulfone 18 B1 986 730 -256 1.350
C2H6O2S Dimethyl sulfone 19 B1 396 255 -141 1.551
C2H6O2S Dimethyl sulfone 20 B1 262 172 -90 1.520
C2H6O2S Dimethyl sulfone 27 B2 465 294 -171 1.584
CH3CH2NH2 Ethylamine 13 A' 773 589 -184 1.312
CHONH2 formamide 12 A" 289 512 224 0.563
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 223 -53 1.236
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 223 -53 1.236
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 223 -53 1.236
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 223 -53 1.236
N(CH3)3 Trimethylamine 22 E 281 225 -56 1.250
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 520 -112 1.215
CBr2F2 Methane, dibromodifluoro- 3 A1 140 309 169 0.453
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CH3NO2 Methane, nitro- 11 A" 1583 3049 1466 0.519
CH3COOCH3 methyl acetate 17 A' 303 249 -54 1.216
CH3COOCH3 methyl acetate 27 A" 110 90 -20 1.229
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 93 -25 1.267
C3H6O 2-Propen-1-ol 24 A 188 96 -92 1.965
CH3OCHO methyl formate 12 A' 318 262 -56 1.216
C4H8O Furan, tetrahydro- 17 A 286 218 -68 1.311
C5H12 Pentane 23 A2 131 99 -32 1.326
C3H6O3 1,3,5-Trioxane 7 A1 476 366 -110 1.300
C3H6O3 1,3,5-Trioxane 20 E 307 232 -75 1.323
C4H8O2 1,4-Dioxane 19 Au 288 223 -65 1.293
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 146 -47 1.319
CH3NHCH3 Dimethylamine 24 A" 257 195 -62 1.316
C5H8 Cyclopentene 18 A' 254 107 -147 2.364
C4H8 cyclobutane 6 A1 199 148 -51 1.346
C2H4O3 trioxolane124 11 A 352 288 -64 1.222
C2H4O3 trioxolane124 21 B 193 157 -36 1.228
C2H2N4 sym-tetrazine 18 B3u 254 387 133 0.657
N2H4 Hydrazine 6 A 780 608 -172 1.284
N2H4 Hydrazine 7 A 377 546 170 0.689
N2H4 Hydrazine 12 B 966 665 -301 1.452
C2H4S Thiirane 5 A1 627 510 -118 1.231
C4H6O2 2,3-Butanedione 21 Bg 240 109 -131 2.211
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.851
C2H3NO3 Oxamic acid 3 A' 2600 3458 858 0.752
C2H3NO3 Oxamic acid 15 A' 328 263 -65 1.245
C2H3NO3 Oxamic acid 16 A" 984 820 -164 1.200
C2H3NO3 Oxamic acid 17 A" 815 672 -143 1.212
C2H3NO3 Oxamic acid 18 A" 745 595 -150 1.252
C3H6O Oxetane 23 B2 1228 983 -245 1.249
C3O2 Carbon suboxide 7 Πu 61 144 83 0.425
HCNO fulminic acid 3 Σ 1254 865 -389 1.449
HCNO fulminic acid 5 Π 224 467 243 0.479
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 17 A 102 83 -19 1.235
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.375
C6H10 1,5-Hexadiene 29 Bg 264 156 -108 1.688
COBr2 Carbonic dibromide 4 B1 757 486 -271 1.556
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.494
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.244
CO+ carbon monoxide cation 1 Σ 2214 1796 -419 1.233
CO+ carbon monoxide cation 1 Σ 2214 1796 -419 1.233
CO+ carbon monoxide cation 1 Σ 2214 1796 -419 1.233
CO+ carbon monoxide cation 1 Σ 2214 1796 -419 1.233
C2F2 difluoroacetylene 4 Πg 270 473 203 0.571
CH3SSCH3 Disulfide, dimethyl 23 B 274 221 -53 1.241
CH3SSCH3 Disulfide, dimethyl 10 A 509 417 -92 1.220
CH3SSCH3 Disulfide, dimethyl 13 A 117 66 -51 1.772
CH2D2 methane-d2 6 B1 3013 2203 -810 1.368
CH2D2 methane-d2 8 B2 2234 2976 742 0.751
MgO magnesium oxide 1 Σ 785 557 -228 1.409
ZnS Zinc sulfide 1 Σ 459 366 -93 1.254
CuO Copper Monoxide 1 Σ 640 496 -145 1.292
SiF2 Silicon difluoride 2 A1 278 224 -54 1.241
C4N2 2-Butynedinitrile 3 Σg 692 576 -116 1.201
LiOH lithium hydroxide 3 Π 257 494 238 0.519
GeO2 Germanium dioxide 2 Σu 1062 803 -258 1.322
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.671
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.671
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C4H6O Cyclobutanone 13 A2 909 689 -220 1.320
C4H6O Cyclobutanone 12 A2 1163 963 -200 1.207
GeH3CH3 methyl germane 6 A2 157 119 -38 1.324
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.252
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.252
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.252
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 364 -92 1.252
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.503
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.507
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.503
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 113 -58 1.507
Si2H6 disilane 4 A1u 131 107 -24 1.229
OCSe Carbonyl selenide 2 Σ 644 507 -136 1.268
CCl2 dichloromethylene 1 A1 730 597 -133 1.222
CCl2 dichloromethylene 3 B2 758 619 -139 1.224
C2H5 Ethyl radical 9 A' 528 418 -110 1.264
CN Cyano radical 1 Σ 2069 1517 -552 1.364
C2H+ Ethynyl cation 2 Σ 1832 1525 -307 1.201
C2H+ Ethynyl cation 3 Π 550 834 285 0.659
CH3 Methyl radical 2 A2" 606 469 -138 1.293
CH3 Methyl radical 2 A2" 606 469 -138 1.293
CH3 Methyl radical 2 A2" 606 469 -138 1.293
CH3 Methyl radical 2 A2" 606 469 -138 1.293
C4H9N Cyclobutylamine 21 A' 174 117 -57 1.485
SF6 Sulfur Hexafluoride 1 A1g 774 608 -165 1.272
SF6 Sulfur Hexafluoride 4 T1u 616 437 -179 1.409
SF6 Sulfur Hexafluoride 5 T2g 525 369 -156 1.422
SF6 Sulfur Hexafluoride 6 T2u 347 249 -98 1.392
CH2OH Hydroxymethyl radical 9 A 234 340 106 0.688
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 859 -277 1.323
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 131 -133 2.022
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 93 -265 3.836
SO2F2 Sulfuryl fluoride 1 A1 1269 805 -464 1.576
SO2F2 Sulfuryl fluoride 2 A1 848 633 -215 1.340
SO2F2 Sulfuryl fluoride 3 A1 544 366 -178 1.487
SO2F2 Sulfuryl fluoride 4 A1 385 268 -117 1.435
SO2F2 Sulfuryl fluoride 5 A2 388 255 -133 1.521
SO2F2 Sulfuryl fluoride 7 B1 539 329 -210 1.639
SO2F2 Sulfuryl fluoride 8 B2 1502 813 -689 1.848
SO2F2 Sulfuryl fluoride 9 B2 553 361 -192 1.531
HO2 Hydroperoxy radical 3 A' 1098 911 -187 1.205
OH- hydroxide anion 1 Σ 3738 3275 -463 1.142
CCl carbon monochloride 1 Σ 877 616 -261 1.423
CCl+ carbon monochloride cation 1 Σ 1175 943 -232 1.246
SO2 Sulfur dioxide 1 A1 1151 956 -196 1.205
SO2 Sulfur dioxide 3 B2 1362 1051 -311 1.296
LiBr Lithium Bromide 1 Σ 563 467 -96 1.207
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.298
ClFO3 Perchloryl fluoride 1 A1 1061 718 -343 1.478
ClFO3 Perchloryl fluoride 2 A1 715 76 -639 9.421
ClFO3 Perchloryl fluoride 3 A1 549 50 -499 11.013
ClFO3 Perchloryl fluoride 4 E 1315 91 -1224 14.496
ClFO3 Perchloryl fluoride 5 E 589 57 -532 10.261
ClFO3 Perchloryl fluoride 6 E 405 22 -383 18.408
CH2CHO Vinyloxy radical 11 A" 557 801 244 0.695
HCl Hydrogen chloride 1 Σ 2991 2588 -403 1.156
HCl+ hydrogen chloride cation 1 Σ 2674 2257 -416 1.184
PF5 Phosphorus pentafluoride 1 A1' 816 675 -141 1.210
PF5 Phosphorus pentafluoride 4 A2" 575 451 -124 1.274
PF5 Phosphorus pentafluoride 6 E' 533 418 -115 1.276
PF5 Phosphorus pentafluoride 7 E' 174 141 -33 1.235
PF5 Phosphorus pentafluoride 8 E" 520 396 -124 1.312
SiH2Cl2 dichlorosilane 9 B2 590 478 -112 1.235
H2SO4 Sulfuric acid 10 B 1452 1139 -313 1.275
H2SO4 Sulfuric acid 11 B 1157 804 -353 1.439
H2SO4 Sulfuric acid 13 B 558 362 -196 1.543
H2SO4 Sulfuric acid 14 B 506 346 -160 1.462
H2SO4 Sulfuric acid 15 B 288 206 -82 1.398
SiH2Cl2 dichlorosilane 4 A1 188 156 -32 1.202
SiH2Cl2 dichlorosilane 3 A1 527 426 -101 1.237
CF Fluoromethylidyne 1 Σ 1308 1049 -259 1.247
SOCl2 thionyl chloride 1 A' 1251 802 -449 1.560
SOCl2 thionyl chloride 2 A' 492 393 -99 1.253
SOCl2 thionyl chloride 3 A' 344 260 -84 1.321
SOCl2 thionyl chloride 4 A' 194 145 -49 1.343
SOCl2 thionyl chloride 6 A" 284 214 -70 1.329
PCl3 Phosphorus trichloride 1 A1 504 402 -102 1.255
PCl3 Phosphorus trichloride 2 A1 252 197 -55 1.278
PCl3 Phosphorus trichloride 4 E 198 147 -51 1.349
SO3 Sulfur trioxide 1 A1' 1065 750 -315 1.420
KBr Potassium Bromide 1 Σ 213 170 -43 1.249
SO3 Sulfur trioxide 2 A2" 498 286 -212 1.739
SO3 Sulfur trioxide 3 E' 1391 878 -513 1.584
Cl2 Chlorine diatomic 1 Σg 560 465 -94 1.203
Cl2 Chlorine diatomic 1 Σg 560 465 -94 1.203
Cl2 Chlorine diatomic 1 Σg 560 465 -94 1.203
Cl2 Chlorine diatomic 1 Σg 560 465 -94 1.203
SO3 Sulfur trioxide 4 E' 530 349 -181 1.519
SeS- selenium monosulfide anion 1 Σ 469 262 -206 1.786
HN3 hydrogen azide 4 A' 1151 951 -200 1.210
HClO4 perchloric acid 3 A' 1180 652 -528 1.811
HClO4 perchloric acid 4 A' 1038 156 -882 6.660
HClO4 perchloric acid 5 A' 711 115 -596 6.204
HClO4 perchloric acid 6 A' 569 78 -491 7.318
HClO4 perchloric acid 7 A' 548 61 -487 8.914
HClO4 perchloric acid 8 A' 405 48 -357 8.458
HClO4 perchloric acid 9 A" 1242 168 -1074 7.371
HClO4 perchloric acid 10 A" 576 152 -424 3.779
HClO4 perchloric acid 11 A" 408 30 -378 13.779
HClO4 perchloric acid 12 A" 191 -75 -266 -2.540
SiO2 silicon dioxide 2 Σu 1416 1166 -251 1.215
F2SO Thionyl Fluoride 6 A" 393 295 -97 1.330
NaBr Sodium Bromide 1 Σ 302 245 -57 1.233
NH3 Ammonia 2 A1 950 528 -422 1.799
SF4 Sulfur tetrafluoride 3 A1 532 408 -124 1.304
SF4 Sulfur tetrafluoride 4 A1 228 147 -81 1.552
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.226
H2SO4 Sulfuric acid 3 A 1136 787 -349 1.443
H2SO4 Sulfuric acid 4 A 831 613 -218 1.356
H2SO4 Sulfuric acid 5 A 548 382 -166 1.434
H2SO4 Sulfuric acid 6 A 422 311 -111 1.357
H2SO4 Sulfuric acid 7 A 379 266 -112 1.421
MgCl2 Magnesium dichloride 3 Πu 110 86 -24 1.285
H2O2 Hydrogen peroxide 4 A 371 180 -191 2.067
HSO3F Fluorosulfonic acid 6 A 823 624 -199 1.319
HSO3F Fluorosulfonic acid 7 A 562 375 -187 1.499
HSO3F Fluorosulfonic acid 8 A 551 360 -191 1.533
HSO3F Fluorosulfonic acid 9 A 518 348 -170 1.491
HSO3F Fluorosulfonic acid 10 A 409 297 -112 1.375
HSO3F Fluorosulfonic acid 11 A 390 270 -120 1.442
HSO3F Fluorosulfonic acid 12 A 266 218 -48 1.218
CuCl Copper monochloride 1 Σ 418 330 -88 1.265
MgF2 Magnesium fluoride 3 Πu 165 129 -36 1.280
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.279
ClF3 Chlorine trifluoride 4 B1 328 249 -79 1.315
ClF3 Chlorine trifluoride 6 B2 442 341 -101 1.296
F2SO Thionyl Fluoride 1 A' 1335 896 -439 1.491
F2SO Thionyl Fluoride 3 A' 530 402 -128 1.319
F2SO Thionyl Fluoride 4 A' 378 293 -85 1.290
FOOF Perfluoroperoxide 1 A 1210 970 -240 1.248
FOOF Perfluoroperoxide 2 A 630 922 292 0.683
FOOF Perfluoroperoxide 4 A 202 168 -34 1.203
FOOF Perfluoroperoxide 5 B 614 950 336 0.646
PF3 Phosphorus trifluoride 2 A1 487 395 -92 1.234
SiF4 Silicon tetrafluoride 2 E 268 211 -57 1.271
SiF4 Silicon tetrafluoride 4 T2 389 319 -70 1.219
AlF3 Aluminum trifluoride 4 E' 263 217 -46 1.213
AlF3 Aluminum trifluoride 4 E' 263 217 -46 1.213
AlF3 Aluminum trifluoride 4 E' 263 217 -46 1.213
AlF3 Aluminum trifluoride 4 E' 263 217 -46 1.213
GeCl Germanium monochloride 1 Σ 408 321 -87 1.270
S2Cl2 Disulfur dichloride 1 A 546 432 -114 1.265
S2Cl2 Disulfur dichloride 2 A 466 385 -81 1.211
S2Cl2 Disulfur dichloride 3 A 202 144 -58 1.403
S2Cl2 Disulfur dichloride 4 A 95 57 -38 1.669
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.342
SiHCl3 Trichlorosilane 2 A1 499 406 -93 1.229
SiHCl3 Trichlorosilane 3 A1 254 211 -43 1.206
SiHCl3 Trichlorosilane 6 E 176 146 -30 1.203
BeF2 Beryllium fluoride 1 Σg 769 629 -140 1.223
SiCl4 Silane, tetrachloro- 1 A1 424 340 -84 1.247
SiCl4 Silane, tetrachloro- 2 E 150 122 -28 1.233
HSO3F Fluorosulfonic acid 2 A 1486 1117 -369 1.330
HSO3F Fluorosulfonic acid 3 A 1243 813 -430 1.529
HSO3F Fluorosulfonic acid 4 A 1150 791 -359 1.454
HSO3F Fluorosulfonic acid 5 A 896 745 -151 1.202
PCl5 Phosphorus pentachloride 8 E" 261 192 -69 1.362
FNO3 Fluorine nitrate 1 A' 1759 1464 -295 1.201
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.559
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.393
BrF5 bromine pentafluoride 8 E 415 342 -73 1.214
BrF5 bromine pentafluoride 9 E 237 196 -41 1.209
NO Nitric oxide 1 Σ 1904 1045 -859 1.822
SO2Cl2 Sulfuryl chloride 1 A1 1205 660 -545 1.827
BHCl2 Borane, dichloro- 2 A1 740 612 -128 1.208
S8 Octasulfur 1 A1 475 373 -102 1.273
S8 Octasulfur 2 A1 218 162 -56 1.345
S8 Octasulfur 4 B2 243 195 -48 1.246
S8 Octasulfur 5 E1 471 376 -95 1.251
S8 Octasulfur 6 E1 191 145 -46 1.321
S8 Octasulfur 8 E2 152 124 -28 1.228
S8 Octasulfur 9 E2 56 40 -16 1.393
S8 Octasulfur 11 E3 248 182 -66 1.364
SO2Cl2 Sulfuryl chloride 2 A1 577 408 -169 1.415
SO2Cl2 Sulfuryl chloride 3 A1 408 271 -137 1.506
SO2Cl2 Sulfuryl chloride 4 A1 218 142 -76 1.534
SO2Cl2 Sulfuryl chloride 5 A2 282 178 -104 1.585
SO2Cl2 Sulfuryl chloride 6 B1 586 455 -131 1.288
SO2Cl2 Sulfuryl chloride 7 B1 388 247 -141 1.573
SO2Cl2 Sulfuryl chloride 8 B2 1434 745 -689 1.925
SO2Cl2 Sulfuryl chloride 9 B2 362 231 -131 1.569
SCl2 Sulfur dichloride 1 A1 525 421 -104 1.246
SCl2 Sulfur dichloride 1 A1 525 421 -104 1.246
SCl2 Sulfur dichloride 1 A1 525 421 -104 1.246
SCl2 Sulfur dichloride 1 A1 525 421 -104 1.246
SCl2 Sulfur dichloride 2 A1 208 155 -53 1.346
SCl2 Sulfur dichloride 2 A1 208 155 -53 1.346
SCl2 Sulfur dichloride 2 A1 208 155 -53 1.346
SCl2 Sulfur dichloride 2 A1 208 155 -53 1.346
SCl2 Sulfur dichloride 3 B2 535 439 -96 1.219
SCl2 Sulfur dichloride 3 B2 535 439 -96 1.219
SCl2 Sulfur dichloride 3 B2 535 439 -96 1.219
SCl2 Sulfur dichloride 3 B2 535 439 -96 1.219
SiF silicon monofluoride 1 Σ 857 700 -157 1.224
H2CN H2CN 2 A1 1725 1435 -290 1.202
MgS magnesium sulfide 1 Σ 529 429 -100 1.232
NS Mononitrogen monosulfide 1 Σ 1219 413 -806 2.952
Li2O dilithium oxide 3 Πu 112 161 49 0.693
AsH3+ Arsine cation 2 A1 452 659 207 0.686
Cl3PO Phosphoryl chloride 2 A1 481 359 -122 1.339
Cl3PO Phosphoryl chloride 3 A1 266 197 -69 1.351
Cl3PO Phosphoryl chloride 4 E 590 461 -129 1.280
Cl3PO Phosphoryl chloride 5 E 333 250 -83 1.335
Cl3PO Phosphoryl chloride 6 E 187 142 -45 1.321
PCl5 Phosphorus pentachloride 1 A1' 395 293 -102 1.348
PCl5 Phosphorus pentachloride 2 A1' 370 238 -132 1.554
PCl5 Phosphorus pentachloride 3 A2" 465 386 -79 1.206
PCl5 Phosphorus pentachloride 4 A2" 299 225 -74 1.327
PCl5 Phosphorus pentachloride 5 E' 592 459 -133 1.291
PCl5 Phosphorus pentachloride 6 E' 273 199 -74 1.369
PCl5 Phosphorus pentachloride 7 E' 100 68 -32 1.477
PO2 Phosphorus dioxide 1 A1 1076 839 -237 1.283
PO2 Phosphorus dioxide 2 A1 397 316 -81 1.255
PO2 Phosphorus dioxide 3 B2 1328 922 -405 1.440
O3 Ozone 3 B2 1042 804 -238 1.295
AlS Aluminum sulfide 1 Σ 617 376 -241 1.641
OClO Chlorine dioxide 1 A1 946 552 -394 1.714
CP Carbon monophosphide 1 Σ 1240 846 -394 1.465
OClO Chlorine dioxide 2 A1 448 251 -197 1.786
OClO Chlorine dioxide 3 B2 1110 738 -373 1.505
GeCl2 Germanium dichloride 1 A1 409 339 -70 1.208
S3- Sulfur trimer anion 3 B2 594 -299 -894 -1.985
GeCl2 Germanium dichloride 2 A1 160 130 -30 1.235
N2O4 Dinitrogen tetroxide 3 Ag 265 388 123 0.682
N2O4 Dinitrogen tetroxide 4 Au 82 57 -25 1.436
N2O3 Dinitrogen trioxide 6 A' 241 386 145 0.625
N2O3 Dinitrogen trioxide 7 A' 205 299 94 0.685
N2O3 Dinitrogen trioxide 9 A" 63 111 48 0.568
GeS2 Germanium disulfide 1 Σg 475 382 -93 1.243
GeS2 Germanium disulfide 2 Σu 653 504 -149 1.296
FO Oxygen monofluoride 1 Σ 1053 2 -1051 604.297
C3 carbon trimer 3 Πu 63 302 238 0.210
C3 carbon trimer 3 Πu 63 302 238 0.210
C3 carbon trimer 3 Πu 63 302 238 0.210
C3 carbon trimer 3 Πu 63 302 238 0.210
Fe(CO)5 Iron pentacarbonyl 12 E' 543 419 -123 1.294
Fe(CO)5 Iron pentacarbonyl 13 E' 474 344 -131 1.381
Fe(CO)5 Iron pentacarbonyl 14 E' 105 85 -20 1.230
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -49 -123 -1.518
Fe(CO)5 Iron pentacarbonyl 17 E" 375 270 -105 1.389
N2O Nitrous oxide 2 Σ 1285 868 -417 1.481
Cl3PO Phosphoryl chloride 1 A1 1322 965 -357 1.370
SiH3Cl chlorosilane 3 A1 551 432 -119 1.276
CuF Copper monofluoride 1 Σ 623 516 -106 1.206
MgOH magnesium hydroxide 3 Π 188 477 289 0.394
CaOH Calcium monohydroxide 2 Σ 353 575 222 0.614
C4 Carbon tetramer 4 Πg 323 481 158 0.671
P4 Phosphorus tetramer 1 A1 601 479 -121 1.253
P4 Phosphorus tetramer 2 E 361 275 -86 1.314
P4 Phosphorus tetramer 3 T2 467 359 -108 1.300
SiCl2 Dichlorosilylene 1 A1 522 411 -111 1.270
SiCl2 Dichlorosilylene 2 A1 201 159 -41 1.258
SiCl2 Dichlorosilylene 3 B2 509 404 -105 1.261
Cu2 Copper dimer 1 Σg 265 186 -79 1.424
NCl nitrogen monochloride 1 Σ 828 22 -806 37.211
PS phosphorus sulfide 1 Σ 739 246 -493 3.004
AlCl Aluminum monochloride 1 Σ 482 376 -106 1.281
S3 Sulfur trimer 1 A1 581 454 -127 1.280
S3 Sulfur trimer 2 A1 281 195 -86 1.443
S3 Sulfur trimer 3 B2 680 459 -221 1.483
P2H4 H2PPH2 6 A 437 360 -77 1.212
SiH- silicon monohydride anion 1 Σ 2175 1620 -555 1.343
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
SiH- silicon monohydride anion 1 Σ 2175 1620 -555 1.343
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
GaCl3 Gallium trichloride 1 A1' 382 313 -69 1.219
Fe(CO)5 Iron pentacarbonyl 3 A1' 443 358 -85 1.239
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 209 -204 1.976
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 503 -115 1.229
SF2 sulfur difluoride 2 A1 355 291 -64 1.220
BeCl beryllium chloride 1 Σ 847 686 -161 1.235
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 278 -151 1.544
Fe(CO)5 Iron pentacarbonyl 11 E' 645 526 -119 1.226
F3PO Phosphoryl fluoride 1 A1 1417 1063 -354 1.333
F3PO Phosphoryl fluoride 2 A1 873 709 -164 1.232
F3PO Phosphoryl fluoride 3 A1 472 379 -93 1.244
F3PO Phosphoryl fluoride 5 E 482 355 -127 1.357
SiCl Clorosilylidyne 1 Σ 536 395 -140 1.355
NF nitrogen fluoride 1 Σ 1141 926 -215 1.232
F3PO Phosphoryl fluoride 6 E 336 257 -79 1.309
CuH Copper monohydride 1 Σ 1941 1570 -371 1.237
CuH Copper monohydride 1 Σ 1941 1570 -371 1.237
CuH Copper monohydride 1 Σ 1941 1570 -371 1.237
CuH Copper monohydride 1 Σ 1941 1570 -371 1.237
ND3 Ammonia-d3 2 A1 748 404 -344 1.850
HS2 Thiosulfeno radical 3 A' 596 329 -267 1.811
BF Boron monofluoride 1 Σ 1402 1094 -308 1.282
SCl sulfur monochloride 1 Σ 575 61 -514 9.448
SCl sulfur monochloride 1 Σ 575 61 -514 9.448
SCl sulfur monochloride 1 Σ 575 61 -514 9.448
SCl sulfur monochloride 1 Σ 575 61 -514 9.448
BrO Bromine monoxide 1 Σ 726 -1 -727 -952.745
AlF2Cl Aluminum chloride difluoride 3 A1 250 207 -43 1.209
PF phosphorus monofluoride 1 Σ 847 702 -145 1.206
GaCl Gallium monochloride 1 Σ 365 293 -72 1.246
CHBr bromomethylene 3 A' 676 543 -133 1.246
AlF2Cl Aluminum chloride difluoride 6 B2 200 165 -35 1.215
PCl phosphorus chloride 1 Σ 577 374 -203 1.541
H2S2 HSSH 3 A 515 417 -98 1.234
H2S2 HSSH 4 A 417 300 -117 1.389
SiCl3 trichlorosilyl radical 1 A1 470 377 -93 1.248
SiCl3 trichlorosilyl radical 3 E 582 481 -101 1.211
NBr nitrogen monobromide 1 Σ 692 14 -678 48.830
H3O+ hydronium 2 A1 954 632 -322 1.510
PO Phosphorus monoxide 1 Σ 1233 653 -581 1.890
PO Phosphorus monoxide 1 Σ 1233 652 -581 1.890
PO Phosphorus monoxide 1 Σ 1233 653 -581 1.890
PO Phosphorus monoxide 1 Σ 1233 652 -581 1.890
AlO Aluminum monoxide 1 Σ 979 655 -325 1.496
BBr Boron monobromide 1 Σ 684 537 -147 1.274
BCl boron monochloride 1 Σ 840 607 -233 1.384
ClONO2 Chlorine nitrate 1 A' 1737 1431 -306 1.214
SSO Disulfur monoxide 1 A' 1166 924 -243 1.263
SSO Disulfur monoxide 2 A' 679 482 -197 1.409
SSO Disulfur monoxide 3 A' 380 292 -88 1.303
ClONO2 Chlorine nitrate 9 A" 124 86 -38 1.443
S2 Sulfur diatomic 1 Σg 726 583 -143 1.245
AlN Aluminum nitride 1 Σ 747 571 -176 1.309
GeF Germanium monofluoride 1 Σ 666 551 -114 1.207
SF5Cl sulfur chloropentafluoride 2 A1 707 561 -146 1.261
SF5Cl sulfur chloropentafluoride 3 A1 602 466 -136 1.291
SF5Cl sulfur chloropentafluoride 4 A1 402 306 -96 1.314
SF5Cl sulfur chloropentafluoride 5 B1 625 351 -274 1.780
SF5Cl sulfur chloropentafluoride 7 B2 505 244 -261 2.072
SF5Cl sulfur chloropentafluoride 9 E 579 412 -167 1.406
SF5Cl sulfur chloropentafluoride 10 E 441 302 -139 1.462
SF5Cl sulfur chloropentafluoride 11 E 397 184 -213 2.161
SCN thiocyanato radical 2 Σ 762 628 -134 1.213
PF+ phosphorus monofluoride cation 1 Σ 1053 845 -209 1.247
Mg2 Magnesium diatomic 1 Σg 51 4 -48 14.471
Mg2 Magnesium diatomic 1 Σg 51 4 -48 14.471
Mg2 Magnesium diatomic 1 Σg 51 4 -48 14.471
Mg2 Magnesium diatomic 1 Σg 51 4 -48 14.471
OBrO OBrO 1 A1 799 576 -224 1.388
OBrO OBrO 2 A1 312 221 -91 1.412
OBrO OBrO 3 B2 849 686 -162 1.236
NCO isocyanato radical 1 Σ 1921 1574 -347 1.221
NCO isocyanato radical 2 Σ 1267 1035 -232 1.224
F3- trifluoride anion 2 Σu 550 227 -323 2.428
Al2 Aluminum diatomic 1 Σg 286 208 -78 1.375
HNB hydrogen nitrogen boron 3 Π 433 644 211 0.672
GeH2 germylene 1 A1 1856 926 -930 2.004
H2OH2O water dimer 8 A' 103 183 80 0.562
H2OH2O water dimer 11 A" 108 174 66 0.620
H2POH Phosphinous acid 9 A" 375 253 -123 1.486
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
NNS Nitrogen sulfide 2 Σ 752 350 -402 2.150
ONONO Nitrosyl nitrite 9 B2 380 651 271 0.584