return to home page

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 LSDA/6-31G
Calculated values were scaled by 0.9797.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 64 -29 1.450
C3H4O2 β–Propiolactone 21 A" 113 183 70 0.616
C2H6O2S Dimethyl sulfone 19 B1 396 265 -131 1.496
C2H6O2S Dimethyl sulfone 20 B1 262 163 -99 1.608
C2H6O2S Dimethyl sulfone 27 B2 465 304 -161 1.528
CH3OH Methyl alcohol 12 A" 200 348 148 0.574
CH3OH Methyl alcohol 12 A" 200 348 148 0.575
CH3OH Methyl alcohol 12 A" 200 348 148 0.574
CH3OH Methyl alcohol 12 A" 200 348 148 0.575
CH3CONH2 Acetamide 20 A 259 421 162 0.614
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 293 -89 1.306
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 235 -73 1.309
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 221 -112 1.510
CH3NH2 methyl amine 9 A' 780 433 -347 1.800
C2H6O2S Dimethyl sulfone 6 A1 1013 842 -171 1.203
C2H6O2S Dimethyl sulfone 7 A1 703 572 -131 1.229
C2H6O2S Dimethyl sulfone 8 A1 496 352 -144 1.407
C2H6O2S Dimethyl sulfone 9 A1 294 210 -84 1.403
C2H6O2S Dimethyl sulfone 13 A2 326 192 -134 1.697
CH3CH2NH2 Ethylamine 13 A' 773 508 -265 1.522
HNCO Isocyanic acid 4 A' 777 536 -240 1.448
HNCO Isocyanic acid 5 A' 577 433 -144 1.333
HNCO Isocyanic acid 6 A" 656 540 -116 1.215
CHONH2 formamide 12 A" 289 550 262 0.525
CH3SCH3 Dimethyl sulfide 7 A1 282 233 -49 1.211
N(CH3)3 Trimethylamine 7 A1 367 297 -70 1.236
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.290
CBr2F2 Methane, dibromodifluoro- 3 A1 140 312 172 0.448
C3F8 perfluoropropane 13 A2 276 202 -74 1.365
C2F6 hexafluoroethane 4 A1u 68 45 -23 1.499
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 53 -22 1.414
C3H6O 2-Propen-1-ol 22 A 377 305 -72 1.237
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
CH3OCHO methyl formate 18 A" 130 32 -98 4.062
C4H9N Pyrrolidine 36 A" 65 54 -11 1.207
CO2 Carbon dioxide 3 Πu 667 544 -123 1.226
C5H8 Cyclopentene 18 A' 254 148 -106 1.720
C4H4N2 Pyridazine 13 A2 421 345 -76 1.220
C4H4N2 Pyrazine 7 Au 350 283 -67 1.238
C2H2N4 sym-tetrazine 5 Au 335 262 -73 1.280
C2H2N4 sym-tetrazine 18 B3u 254 -89 -343 -2.851
N2H4 Hydrazine 7 A 377 184 -193 2.053
N2H4 Hydrazine 12 B 966 184 -782 5.261
C4H6O2 2,3-Butanedione 13 Au 1111 923 -188 1.204
C4H6O2 2,3-Butanedione 16 Au 48 -31 -79 -1.532
C4H6O2 2,3-Butanedione 21 Bg 240 45 -195 5.344
C5H12 Propane, 2,2-dimethyl- 12 T1 203 319 116 0.637
C2H3NO3 Oxamic acid 3 A' 2600 3419 819 0.760
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.250
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 21 A" 162 96 -66 1.691
C3O2 Carbon suboxide 7 Πu 61 151 90 0.404
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.505
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.545
C6H10 1,5-Hexadiene 14 Ag 351 275 -76 1.276
C6H10 1,5-Hexadiene 29 Bg 264 208 -56 1.271
CH3ONO Methyl nitrite 15 A" 186 87 -99 2.130
CH2D2 methane-d2 6 B1 3013 2276 -737 1.324
CH2D2 methane-d2 8 B2 2234 3077 843 0.726
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 173 -54 1.313
CH3SSCH3 Disulfide, dimethyl 11 A 240 192 -48 1.248
CH3SSCH3 Disulfide, dimethyl 13 A 117 76 -41 1.549
CH3SSCH3 Disulfide, dimethyl 23 B 274 226 -48 1.212
C2F2 difluoroacetylene 4 Πg 270 142 -128 1.906
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 139 -31 1.224
CaO Calcium monoxide 1 Σ 732 567 -165 1.292
LiOH lithium hydroxide 3 Π 257 431 174 0.596
NaOH sodium hydroxide 3 Π 300 155 -145 1.941
GeO2 Germanium dioxide 3 Πu 196 135 -61 1.453
SiF2 Silicon difluoride 2 A1 345 264 -81 1.307
SiF2 Silicon difluoride 2 A1 278 214 -64 1.297
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.650
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.650
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CCl2 dichloromethylene 2 A1 335 279 -57 1.203
CCl2 dichloromethylene 3 B2 758 620 -138 1.223
SF6 Sulfur Hexafluoride 4 T1u 616 372 -243 1.653
SF6 Sulfur Hexafluoride 5 T2g 525 311 -214 1.685
SF6 Sulfur Hexafluoride 6 T2u 347 202 -145 1.719
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 887 -249 1.281
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 165 -99 1.597
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 110 -248 3.251
CH3OO methylperoxy radical 12 A" 170 130 -40 1.307
SF6 Sulfur Hexafluoride 1 A1g 774 604 -169 1.280
CH2+ methylene cation 2 A1 968 797 -171 1.215
C4H9N Cyclobutylamine 19 A' 606 471 -135 1.288
SO2F2 Sulfuryl fluoride 1 A1 1269 941 -328 1.348
SO2F2 Sulfuryl fluoride 2 A1 848 655 -193 1.294
SO2F2 Sulfuryl fluoride 3 A1 544 344 -200 1.579
SO2F2 Sulfuryl fluoride 4 A1 385 208 -177 1.849
SO2F2 Sulfuryl fluoride 5 A2 388 219 -169 1.771
SO2F2 Sulfuryl fluoride 6 B1 885 710 -175 1.246
SO2F2 Sulfuryl fluoride 7 B1 539 318 -221 1.694
SO2F2 Sulfuryl fluoride 8 B2 1502 1083 -419 1.386
SO2F2 Sulfuryl fluoride 9 B2 553 330 -223 1.676
OH- hydroxide anion 1 Σ 3738 3139 -599 1.191
OH Hydroxyl radical 1 Σ 3738 3321 -417 1.126
OH+ hydoxyl cation 1 Σ 3113 2706 -408 1.151
NF2 Difluoroamino radical 2 A1 573 469 -104 1.222
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.230
C4H6 Methylenecyclopropane 17 B1 360 293 -67 1.229
SeO2 Selenium dioxide 2 A1 373 304 -69 1.227
SO2 Sulfur dioxide 1 A1 1151 876 -276 1.315
SO2 Sulfur dioxide 2 A1 518 370 -147 1.398
SO2 Sulfur dioxide 3 B2 1362 976 -386 1.395
SO3 Sulfur trioxide 1 A1' 1065 774 -291 1.376
SO3 Sulfur trioxide 2 A2" 498 293 -205 1.700
SO3 Sulfur trioxide 3 E' 1391 998 -393 1.394
SO3 Sulfur trioxide 4 E' 530 345 -185 1.536
AlCl3 Aluminum trichloride 4 E' 150 125 -25 1.203
C2Cl2+ dichloroacetylene cation 5 Πu 233 162 -71 1.434
HClO4 perchloric acid 2 A' 1307 977 -330 1.338
HClO4 perchloric acid 3 A' 1180 832 -348 1.419
HClO4 perchloric acid 4 A' 1038 711 -327 1.460
HClO4 perchloric acid 5 A' 711 496 -215 1.432
HClO4 perchloric acid 6 A' 569 313 -256 1.816
HClO4 perchloric acid 7 A' 548 300 -248 1.826
HClO4 perchloric acid 8 A' 405 192 -213 2.115
HClO4 perchloric acid 9 A" 1242 836 -406 1.485
HClO4 perchloric acid 10 A" 576 314 -262 1.832
HClO4 perchloric acid 11 A" 408 207 -201 1.974
HClO4 perchloric acid 12 A" 191 -85 -276 -2.252
ClFO3 Perchloryl fluoride 5 E 589 853 264 0.691
ClFO3 Perchloryl fluoride 6 E 405 189 -216 2.144
SiO2 silicon dioxide 3 Πu 273 185 -88 1.475
BF3+ boron trifluoride cation 3 E' 1662 1079 -583 1.540
BF3+ boron trifluoride cation 4 E' 411 230 -181 1.786
PF5 Phosphorus pentafluoride 1 A1' 816 659 -157 1.237
PF5 Phosphorus pentafluoride 4 A2" 575 409 -166 1.405
PF5 Phosphorus pentafluoride 6 E' 533 378 -155 1.410
PF5 Phosphorus pentafluoride 7 E' 174 138 -36 1.258
PF5 Phosphorus pentafluoride 8 E" 520 350 -170 1.485
HF Hydrogen fluoride 1 Σ 4138 3609 -530 1.147
NH3 Ammonia 2 A1 950 235 -715 4.041
H2SO4 Sulfuric acid 3 A 1136 899 -237 1.264
H2SO4 Sulfuric acid 4 A 831 609 -222 1.365
H2SO4 Sulfuric acid 5 A 548 350 -198 1.564
H2SO4 Sulfuric acid 6 A 422 276 -146 1.530
H2SO4 Sulfuric acid 7 A 379 199 -180 1.902
H2SO4 Sulfuric acid 8 A 224 102 -122 2.194
H2SO4 Sulfuric acid 10 B 1452 1152 -300 1.260
H2SO4 Sulfuric acid 12 B 882 676 -206 1.304
H2SO4 Sulfuric acid 13 B 558 332 -226 1.680
H2SO4 Sulfuric acid 14 B 506 303 -203 1.668
H2SO4 Sulfuric acid 15 B 288 187 -101 1.542
PCl3 Phosphorus trichloride 4 E 198 136 -62 1.455
H2O2 Hydrogen peroxide 4 A 371 37 -334 10.036
F2O Difluorine monoxide 2 A1 461 383 -78 1.205
NF3 Nitrogen trifluoride 4 E 492 392 -100 1.255
PF3 Phosphorus trifluoride 2 A1 487 338 -149 1.439
PF3 Phosphorus trifluoride 4 E 344 235 -109 1.461
SiF4 Silicon tetrafluoride 2 E 268 200 -68 1.340
SiF4 Silicon tetrafluoride 4 T2 389 306 -83 1.273
HSO3F Fluorosulfonic acid 2 A 1486 1129 -357 1.316
HSO3F Fluorosulfonic acid 3 A 1243 1008 -235 1.233
HSO3F Fluorosulfonic acid 4 A 1150 920 -230 1.251
HSO3F Fluorosulfonic acid 5 A 896 694 -202 1.291
HSO3F Fluorosulfonic acid 6 A 823 630 -193 1.307
HSO3F Fluorosulfonic acid 7 A 562 347 -215 1.619
HSO3F Fluorosulfonic acid 8 A 551 325 -226 1.695
HSO3F Fluorosulfonic acid 9 A 518 321 -197 1.616
HSO3F Fluorosulfonic acid 10 A 409 267 -142 1.529
HSO3F Fluorosulfonic acid 11 A 390 206 -184 1.894
HSO3F Fluorosulfonic acid 12 A 266 143 -123 1.859
SOCl2 thionyl chloride 6 A" 284 208 -76 1.367
SOCl2 thionyl chloride 5 A" 455 376 -79 1.209
SOCl2 thionyl chloride 4 A' 194 116 -78 1.678
SOCl2 thionyl chloride 3 A' 344 239 -105 1.442
SOCl2 thionyl chloride 2 A' 492 383 -109 1.286
SOCl2 thionyl chloride 1 A' 1251 973 -278 1.286
F2SO Thionyl Fluoride 6 A" 393 257 -135 1.525
F2SO Thionyl Fluoride 4 A' 378 201 -177 1.883
F2SO Thionyl Fluoride 3 A' 530 345 -185 1.536
F2SO Thionyl Fluoride 1 A' 1335 1024 -311 1.304
BrF3 Bromine trifluoride 1 A1 675 555 -120 1.217
BrF3 Bromine trifluoride 3 A1 242 145 -97 1.674
BrF3 Bromine trifluoride 4 B1 242 198 -44 1.225
BrF3 Bromine trifluoride 6 B2 350 234 -116 1.498
AsF5 Arsenic pentafluoride 8 E" 386 313 -73 1.234
AsF5 Arsenic pentafluoride 6 E' 372 301 -71 1.237
SF4 Sulfur tetrafluoride 9 B2 475 353 -122 1.345
SF4 Sulfur tetrafluoride 7 B1 353 251 -102 1.406
SF4 Sulfur tetrafluoride 5 A2 412 320 -92 1.289
SF4 Sulfur tetrafluoride 4 A1 228 89 -139 2.566
SF4 Sulfur tetrafluoride 3 A1 532 345 -187 1.542
SF4 Sulfur tetrafluoride 1 A1 892 715 -177 1.247
MgF2 Magnesium fluoride 3 Πu 165 107 -58 1.547
FNO3 Fluorine nitrate 7 A' 303 244 -59 1.240
ClF3 Chlorine trifluoride 1 A1 752 603 -149 1.248
ClF3 Chlorine trifluoride 3 A1 328 86 -242 3.826
ClF3 Chlorine trifluoride 4 B1 328 250 -78 1.312
ClF3 Chlorine trifluoride 6 B2 442 216 -226 2.043
Cl2O Dichlorine monoxide 2 A1 296 243 -53 1.219
SO2Cl2 Sulfuryl chloride 1 A1 1205 882 -323 1.366
SO2Cl2 Sulfuryl chloride 2 A1 577 403 -174 1.431
SO2Cl2 Sulfuryl chloride 3 A1 408 269 -139 1.519
SO2Cl2 Sulfuryl chloride 4 A1 218 120 -98 1.820
SO2Cl2 Sulfuryl chloride 5 A2 282 167 -115 1.685
SO2Cl2 Sulfuryl chloride 6 B1 586 413 -173 1.420
SO2Cl2 Sulfuryl chloride 7 B1 388 244 -144 1.592
SO2Cl2 Sulfuryl chloride 8 B2 1434 1040 -394 1.378
SO2Cl2 Sulfuryl chloride 9 B2 362 220 -142 1.642
ZnCN Zinc monocyanide 3 Π 212 73 -139 2.910
PCl5 Phosphorus pentachloride 4 A2" 299 231 -68 1.292
BrF5 bromine pentafluoride 1 A1 683 555 -128 1.230
BrF5 bromine pentafluoride 3 A1 369 231 -138 1.598
BrF5 bromine pentafluoride 4 B1 312 206 -106 1.514
BrF5 bromine pentafluoride 6 B2 281 155 -126 1.812
BrF5 bromine pentafluoride 8 E 415 275 -140 1.511
BrF5 bromine pentafluoride 9 E 237 143 -94 1.661
PCl5 Phosphorus pentachloride 5 E' 592 474 -118 1.249
N2O Nitrous oxide 3 Π 589 466 -123 1.265
S2Cl2 Disulfur dichloride 2 A 466 377 -89 1.235
S2Cl2 Disulfur dichloride 3 A 202 161 -41 1.254
S2Cl2 Disulfur dichloride 4 A 95 74 -21 1.285
S2Cl2 Disulfur dichloride 5 B 461 378 -83 1.219
S2Cl2 Disulfur dichloride 6 B 244 175 -69 1.394
PCl5 Phosphorus pentachloride 6 E' 273 202 -71 1.349
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.571
PCl5 Phosphorus pentachloride 8 E" 261 197 -64 1.326
SiHCl3 Trichlorosilane 3 A1 254 205 -49 1.236
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.247
NCl3 nitrogen trichloride 2 A1 349 289 -60 1.206
NCl3 nitrogen trichloride 4 E 257 207 -50 1.242
Cl3PO Phosphoryl chloride 1 A1 1322 1057 -265 1.250
Cl3PO Phosphoryl chloride 2 A1 481 377 -104 1.276
Cl3PO Phosphoryl chloride 3 A1 266 195 -71 1.361
Cl3PO Phosphoryl chloride 4 E 590 468 -122 1.259
Cl3PO Phosphoryl chloride 5 E 333 244 -89 1.367
Cl3PO Phosphoryl chloride 6 E 187 132 -55 1.412
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.279
SiCl4 Silane, tetrachloro- 4 T2 221 180 -41 1.227
PCl5 Phosphorus pentachloride 1 A1' 395 317 -78 1.246
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.496
N2O4 Dinitrogen tetroxide 9 B2u 265 201 -64 1.317
OClO Chlorine dioxide 1 A1 946 705 -241 1.342
OClO Chlorine dioxide 2 A1 448 293 -154 1.527
OClO Chlorine dioxide 3 B2 1110 753 -358 1.475
GeCl2 Germanium dichloride 2 A1 160 133 -27 1.205
SCl2 Sulfur dichloride 2 A1 208 148 -60 1.401
SCl2 Sulfur dichloride 2 A1 208 148 -60 1.401
SCl2 Sulfur dichloride 2 A1 208 148 -60 1.401
SCl2 Sulfur dichloride 2 A1 208 148 -60 1.401
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.226
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.226
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.226
SCl2 Sulfur dichloride 3 B2 535 436 -99 1.226
S3- Sulfur trimer anion 3 B2 594 467 -127 1.271
S8 Octasulfur 2 A1 218 175 -43 1.245
S8 Octasulfur 3 B1 411 278 -133 1.479
S8 Octasulfur 4 B2 243 179 -64 1.355
S8 Octasulfur 6 E1 191 156 -35 1.224
S8 Octasulfur 8 E2 152 109 -43 1.395
S8 Octasulfur 10 E3 437 340 -97 1.285
S8 Octasulfur 11 E3 248 196 -52 1.268
C3 carbon trimer 3 Πu 63 160 97 0.396
C3 carbon trimer 3 Πu 63 160 97 0.396
MgOH magnesium hydroxide 3 Π 188 313 125 0.601
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.426
C3 carbon trimer 3 Πu 63 160 97 0.396
C3 carbon trimer 3 Πu 63 160 97 0.396
S3 Sulfur trimer 3 B2 680 528 -152 1.288
S3 Sulfur trimer 1 A1 581 481 -100 1.208
S3 Sulfur trimer 2 A1 281 201 -80 1.400
PO2 Phosphorus dioxide 1 A1 1076 847 -229 1.271
PO2 Phosphorus dioxide 2 A1 397 317 -80 1.252
PO2 Phosphorus dioxide 3 B2 1328 993 -335 1.337
P2H4 H2PPH2 7 A 169 130 -39 1.300
KrF2 Krypton difluoride 3 Πu 235 174 -61 1.350
ND3 Ammonia-d3 2 A1 748 181 -567 4.130
F3PO Phosphoryl fluoride 6 E 336 220 -116 1.527
SiCl2 Dichlorosilylene 2 A1 201 149 -51 1.344
HPO HPO 2 A' 1188 975 -213 1.219
SO+ sulfur monoxide cation 1 Σ 1360 1051 -309 1.293
F3PO Phosphoryl fluoride 1 A1 1417 1157 -260 1.224
F3PO Phosphoryl fluoride 2 A1 873 699 -174 1.249
F3PO Phosphoryl fluoride 3 A1 472 338 -134 1.397
F3PO Phosphoryl fluoride 5 E 482 324 -158 1.487
SiH- silicon monohydride anion 1 Σ 2175 1636 -539 1.330
SiH- silicon monohydride anion 1 Σ 2175 1635 -540 1.330
SiH- silicon monohydride anion 1 Σ 2175 1636 -539 1.330
SiH- silicon monohydride anion 1 Σ 2175 1635 -540 1.330
SF2 sulfur difluoride 2 A1 355 242 -113 1.469
SO Sulfur monoxide 1 Σ 1151 938 -213 1.227
SO Sulfur monoxide 1 Σ 1151 938 -213 1.227
SO Sulfur monoxide 1 Σ 1151 938 -213 1.227
SO Sulfur monoxide 1 Σ 1151 938 -213 1.227
PO Phosphorus monoxide 1 Σ 1233 1015 -219 1.216
PO Phosphorus monoxide 1 Σ 1233 1015 -219 1.216
PO Phosphorus monoxide 1 Σ 1233 1015 -219 1.216
PO Phosphorus monoxide 1 Σ 1233 1015 -219 1.216
SF5Cl sulfur chloropentafluoride 2 A1 707 575 -132 1.230
SF5Cl sulfur chloropentafluoride 3 A1 602 408 -194 1.475
SF5Cl sulfur chloropentafluoride 4 A1 402 292 -110 1.379
SF5Cl sulfur chloropentafluoride 5 B1 625 297 -328 2.105
SF5Cl sulfur chloropentafluoride 7 B2 505 204 -301 2.469
SF5Cl sulfur chloropentafluoride 9 E 579 350 -229 1.655
SF5Cl sulfur chloropentafluoride 10 E 441 262 -179 1.685
SF5Cl sulfur chloropentafluoride 11 E 397 157 -240 2.528
HS2 Thiosulfeno radical 1 A' 2688 2265 -423 1.187
HS2 Thiosulfeno radical 3 A' 596 495 -101 1.204
ClONO2 Chlorine nitrate 7 A' 273 207 -67 1.322
PCl phosphorus chloride 1 Σ 577 469 -108 1.230
H3O+ hydronium 2 A1 954 682 -272 1.399
PO+ phosphorus monoxide cation 1 Σ 1405 1148 -257 1.224
GeH2 germylene 1 A1 1856 897 -959 2.068
GeH2 germylene 2 A1 916 1773 857 0.517
ZnH2 Zinc hydride 3 Πu 633 485 -147 1.304
GeF2 Germanium difluoride 2 A1 263 219 -44 1.200
H2POH Phosphinous acid 9 A" 375 225 -150 1.669
ClOO chloroperoxy radical 3 A' 201 313 111 0.644
Mg2 Magnesium diatomic 1 Σg 51 114 63 0.448
Mg2 Magnesium diatomic 1 Σg 51 114 63 0.448
Mg2 Magnesium diatomic 1 Σg 51 114 63 0.448
Mg2 Magnesium diatomic 1 Σg 51 114 63 0.448
SSO Disulfur monoxide 1 A' 1166 896 -270 1.302
SSO Disulfur monoxide 2 A' 679 521 -158 1.303
SSO Disulfur monoxide 3 A' 380 276 -104 1.377
OBrO OBrO 1 A1 799 654 -145 1.222
OBrO OBrO 2 A1 312 250 -62 1.249
OBrO OBrO 3 B2 849 683 -166 1.243
S2 Sulfur diatomic 1 Σg 726 592 -133 1.225
PF+ phosphorus monofluoride cation 1 Σ 1053 860 -193 1.225
B2H6 Diborane 14 B2u 368 304 -64 1.212
ClS2 Sulfur chloride 2 A' 450 364 -86 1.236
ClS2 Sulfur chloride 3 A' 196 158 -38 1.239
H2OH2O water dimer 3 A' 3601 3189 -412 1.129
H2OH2O water dimer 6 A' 311 493 182 0.631
H2OH2O water dimer 7 A' 143 304 161 0.471
H2OH2O water dimer 10 A" 523 887 364 0.590
H2OH2O water dimer 11 A" 108 176 68 0.614
H2OH2O water dimer 12 A" 88 -50 -138 -1.759
SiCl3 trichlorosilyl radical 1 A1 470 389 -81 1.208
ZnCH3 Zinc monomethyl 6 E 315 627 312 0.502