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Bad vibrational frequency predictions

19 02 11 15 45

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/CEP-31G
Calculated values were scaled by 0.9684.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
C4H10O Ethoxy ethane 12 A1 240 177 -63 1.355
C4H10O Ethoxy ethane 20 A2 137 87 -50 1.577
C4H10O Ethoxy ethane 28 B1 126 98 -28 1.292
CH3CONH2 Acetamide 20 A 259 407 149 0.635
CH3OH Methyl alcohol 12 torsion A" 200 310 110 0.644
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 702 -304 1.432
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 274 -108 1.393
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 225 -83 1.369
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 233 -100 1.426
C2H6O2S Dimethyl sulfone 6 A1 1013 713 -300 1.421
C2H6O2S Dimethyl sulfone 7 A1 703 531 -172 1.323
C2H6O2S Dimethyl sulfone 8 A1 496 292 -204 1.697
C2H6O2S Dimethyl sulfone 9 A1 294 196 -98 1.503
C2H6O2S Dimethyl sulfone 13 A2 326 205 -121 1.587
C2H6O2S Dimethyl sulfone 17 B1 1269 1003 -266 1.266
C2H6O2S Dimethyl sulfone 19 B1 396 245 -151 1.615
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.813
C2H6O2S Dimethyl sulfone 26 B2 771 612 -159 1.261
C2H6O2S Dimethyl sulfone 27 B2 465 287 -178 1.618
C2H4+ Ethylene cation 4 torsion Au 84 -363 -447 -0.231
CH3NH2 methyl amine 9 A' 780 536 -244 1.455
CH3SH+ Methanethiol cation 8 A' 687 549 -138 1.250
CH3CH2NH2 Ethylamine 13 A' 773 563 -210 1.373
CH2I2 Diiodomethane 3 A1 704 448 -256 1.571
CH2I2 Diiodomethane 4 A1 285 113 -172 2.528
CH2I2 Diiodomethane 7 B1 896 722 -174 1.241
CH2I2 Diiodomethane 9 B2 738 521 -217 1.418
CHONH2 formamide 12 torsion A" 289 500 211 0.577
HNCO Isocyanic acid 4 A' 777 541 -235 1.435
HNCO Isocyanic acid 5 A' 577 318 -259 1.813
CH3SCH3+ dimethyl sulfide cation 7 A1 284 229 -55 1.239
CH3SCH3+ dimethyl sulfide cation 15 B1 172 69 -103 2.506
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 218 -58 1.264
SiCl3CH3 methyltrichlorosilane 4 A1 458 362 -96 1.266
C2F6 hexafluoroethane 4 torsion A1u 68 49 -19 1.382
C3F8 perfluoropropane 13 A2 276 201 -75 1.373
CH3COOCH3 methyl acetate 26 torsion A" 136 101 -35 1.340
CH3COOCH3 methyl acetate 27 torsion A" 110 53 -57 2.087
C2Br4 tetrabromoethene 4 Au 66 51 -15 1.302
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.256
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 68 -23 1.333
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 100 -33 1.329
CH3CH2CH2CH3 Butane 5 Ag 1442 403 -1039 3.577
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.420
CH3CH2CH2CH3 Butane 35 Bu 964 3008 2044 0.320
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 97 -28 1.294
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.877
CH2ClCHO chloroacetaldehyde 15 torsion A 27 63 36 0.432
CH2ClCHO chloroacetaldehyde 15 A" 59 137 78 0.430
C5H12 Pentane 23 A2 131 101 -30 1.299
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 153 -40 1.262
C3F6 hexafluoropropene 21 A" 60 20 -40 3.016
C4H9N Pyrrolidine 36 A" 65 31 -34 2.124
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.304
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.242
C5H8 Cyclopentene 18 torsion A' 254 160 -94 1.592
KCN Potassium cyanide 3 A' 139 78 -61 1.779
HNCNH diiminomethane 8 B 890 694 -196 1.282
C4H8 cyclobutane 6 torsion A1 199 152 -47 1.310
C2H4O3 trioxolane124 21 B 193 131 -62 1.475
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 489 -229 1.469
N2H4 Hydrazine 6 A 780 600 -180 1.300
N2H4 Hydrazine 12 B 966 555 -411 1.742
CF3CHF2 pentafluoroethane 18 torsion A" 75 54 -21 1.390
CHF2CHF2 1,1,2,2-tetrafluoroethane 10 Au 82 62 -20 1.325
CH3CHFCH3 2-Fluoropropane 27 A" 243 193 -50 1.257
C4H6O2 2,3-Butanedione 21 torsion Bg 240 88 -152 2.731
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 934 -457 1.489
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.695
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.311
C2H3NO3 Oxamic acid 16 A" 984 764 -220 1.287
C2H3NO3 Oxamic acid 17 A" 815 638 -177 1.277
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.419
C3H6O Oxetane 23 B2 1228 955 -273 1.285
C3O2 Carbon suboxide 7 Πu 61 172 111 0.355
HCNO fulminic acid 5 torsion Π 224 354 130 0.633
CH3OC2H5 Ethane, methoxy- 29 A" 248 189 -59 1.311
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 666 -2413 4.621
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
P(CH3)3 trimethylphosphine 22 E 259 176 -83 1.470
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.300
CH3SSCH3 Disulfide, dimethyl 11 A 240 191 -49 1.259
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 74 -43 1.585
CH3SSCH3 Disulfide, dimethyl 23 B 274 215 -59 1.273
C6H6 Benzvalene 10 A1 996 735 -261 1.355
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 111 -27 1.243
H2CS- thioformaldehyde anion 4 B1 450 230 -220 1.956
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 228 -54 1.240
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 201 -136 1.680
CH3SiH3 methyl silane 6 torsion A2 187 148 -39 1.264
CaO Calcium monoxide 1 Σ 723 553 -169 1.306
LiOH lithium hydroxide 3 Π 257 479 222 0.536
SiF2 Silicon difluoride 2 A1 345 276 -69 1.249
SiF2 Silicon difluoride 2 A1 278 189 -89 1.471
SiF2+ Silicon difluoride cation 2 A1 350 215 -135 1.631
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
Si2H6 disilane 4 torsion A1u 131 102 -29 1.284
CCl2 dichloromethylene 2 A1 335 269 -66 1.246
CFCl2 dichlorofluoromethyl radical 2 A' 747 541 -206 1.381
FCO+ Carbonyl fluoride cation 3 Π 650 494 -156 1.317
C2H Ethynyl radical 3 torsion Π 372 753 382 0.493
CH3OO methylperoxy radical 12 torsion A" 170 104 -66 1.629
C4H9N Cyclobutylamine 21 A' 174 137 -37 1.273
SF6 Sulfur Hexafluoride 1 A1g 774 535 -239 1.446
SF6 Sulfur Hexafluoride 2 Eg 642 509 -133 1.261
SF6 Sulfur Hexafluoride 4 T1u 616 367 -249 1.677
SF6 Sulfur Hexafluoride 5 T2g 525 313 -212 1.675
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.634
CH2OH Hydroxymethyl radical 9 torsion A 234 351 117 0.667
ClCO carbonyl monochloride 3 A' 335 238 -97 1.407
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 165 -99 1.598
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 111 -247 3.236
HCCN cyanomethylene 5 Π 129 -168 -297 -0.768
SO2F2 Sulfuryl fluoride 1 A1 1269 813 -456 1.561
SO2F2 Sulfuryl fluoride 2 A1 848 592 -256 1.431
SO2F2 Sulfuryl fluoride 3 A1 544 301 -243 1.805
SO2F2 Sulfuryl fluoride 4 A1 385 208 -177 1.848
SO2F2 Sulfuryl fluoride 5 A2 388 205 -183 1.892
SO2F2 Sulfuryl fluoride 6 B1 885 624 -261 1.419
SO2F2 Sulfuryl fluoride 7 B1 539 281 -258 1.918
SO2F2 Sulfuryl fluoride 8 B2 1502 907 -595 1.656
SO2F2 Sulfuryl fluoride 9 B2 553 301 -252 1.836
HCCF Fluoroacetylene 5 Π 367 292 -75 1.257
H2CCCCH2 Butatriene 16 B3g 330 163 -167 2.021
CH3SO2NH2 methanesulfonamide 10 A' 778 581 -197 1.339
CH3SO2NH2 methanesulfonamide 11 A' 689 506 -183 1.361
CH3SO2NH2 methanesulfonamide 12 A' 533 313 -220 1.704
CH3SO2NH2 methanesulfonamide 13 A' 493 287 -206 1.719
CH3SO2NH2 methanesulfonamide 14 A' 318 210 -108 1.514
CH3SO2NH2 methanesulfonamide 21 A" 429 270 -159 1.589
SiH2Cl2 dichlorosilane 4 A1 188 150 -38 1.252
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.292
CH2Cl chloromethyl radical 4 B1 402 194 -208 2.076
HCP+ Phosphaethyne cation 2 Σ 1282 1033 -249 1.241
TeO2 Tellurium Dioxide 1 A1 823 229 -594 3.589
SeO2 Selenium dioxide 2 A1 373 285 -88 1.308
SO2 Sulfur dioxide 1 A1 1151 846 -306 1.362
SO2 Sulfur dioxide 2 A1 518 362 -155 1.428
SO2 Sulfur dioxide 3 B2 1362 920 -442 1.481
SO3 Sulfur trioxide 1 A1' 1065 702 -363 1.516
SO3 Sulfur trioxide 2 A2" 498 247 -251 2.016
SO3 Sulfur trioxide 3 E' 1391 881 -510 1.578
SO3 Sulfur trioxide 4 E' 530 300 -230 1.768
C2Cl2 dichloroacetylene 4 Πg 333 193 -140 1.726
HClO4 perchloric acid 2 A' 1307 999 -308 1.308
HClO4 perchloric acid 3 A' 1180 672 -508 1.755
HClO4 perchloric acid 4 A' 1038 592 -446 1.754
HClO4 perchloric acid 5 A' 711 449 -262 1.583
HClO4 perchloric acid 6 A' 569 267 -302 2.133
HClO4 perchloric acid 7 A' 548 255 -293 2.148
HClO4 perchloric acid 8 A' 405 192 -213 2.108
HClO4 perchloric acid 9 A" 1242 670 -572 1.855
HClO4 perchloric acid 10 A" 576 267 -309 2.160
HClO4 perchloric acid 11 A" 408 198 -210 2.065
HClO4 perchloric acid 12 A" 191 44 -147 4.379
ClFO3 Perchloryl fluoride 1 A1 1061 614 -447 1.728
ClFO3 Perchloryl fluoride 2 A1 715 480 -235 1.490
ClFO3 Perchloryl fluoride 3 A1 549 254 -295 2.164
ClFO3 Perchloryl fluoride 4 E 1315 687 -628 1.914
ClFO3 Perchloryl fluoride 5 E 589 270 -319 2.182
ClFO3 Perchloryl fluoride 6 E 405 185 -220 2.186
BF3+ boron trifluoride cation 5 B2 1791 445 -1346 4.029
PF5 Phosphorus pentafluoride 1 A1' 816 586 -230 1.392
PF5 Phosphorus pentafluoride 4 A2" 575 407 -168 1.412
PF5 Phosphorus pentafluoride 5 E' 1024 802 -222 1.277
PF5 Phosphorus pentafluoride 6 E' 533 371 -162 1.435
PF5 Phosphorus pentafluoride 7 torsion E' 174 107 -67 1.634
PF5 Phosphorus pentafluoride 8 E" 520 355 -165 1.463
NH3 Ammonia 2 torsion A1 950 417 -533 2.277
H2SO4 Sulfuric acid 3 A 1136 773 -363 1.469
H2SO4 Sulfuric acid 4 A 831 566 -266 1.470
H2SO4 Sulfuric acid 5 A 548 313 -235 1.753
H2SO4 Sulfuric acid 6 A 422 283 -139 1.492
H2SO4 Sulfuric acid 7 A 379 223 -155 1.696
H2SO4 Sulfuric acid 8 A 224 175 -49 1.277
H2SO4 Sulfuric acid 10 B 1452 1114 -338 1.304
H2SO4 Sulfuric acid 11 B 1157 851 -306 1.359
H2SO4 Sulfuric acid 12 B 882 612 -270 1.440
H2SO4 Sulfuric acid 13 B 558 301 -257 1.852
H2SO4 Sulfuric acid 14 B 506 288 -218 1.756
H2SO4 Sulfuric acid 15 torsion B 288 193 -95 1.491
H2SO4 Sulfuric acid 15 torsion B 288 193 -95 1.491
SOCl2 thionyl chloride 1 A' 1251 912 -339 1.372
SOCl2 thionyl chloride 2 A' 492 370 -122 1.329
SOCl2 thionyl chloride 3 A' 344 244 -100 1.412
SOCl2 thionyl chloride 4 A' 194 122 -72 1.596
SOCl2 thionyl chloride 5 A" 455 362 -93 1.256
SOCl2 thionyl chloride 6 A" 284 205 -79 1.382
PCl3 Phosphorus trichloride 2 A1 252 189 -63 1.334
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.431
H2O2 Hydrogen peroxide 4 torsion A 371 71 -300 5.249
KBr Potassium Bromide 1 Σ 211 171 -41 1.239
HN3 hydrogen azide 6 A" 607 486 -121 1.248
MgF2 Magnesium fluoride 3 Πu 165 116 -49 1.426
F2SO Thionyl Fluoride 1 A' 1335 955 -380 1.398
F2SO Thionyl Fluoride 2 A' 808 625 -183 1.294
F2SO Thionyl Fluoride 3 A' 530 335 -196 1.584
F2SO Thionyl Fluoride 4 A' 378 213 -165 1.774
F2SO Thionyl Fluoride 5 A" 747 590 -157 1.266
F2SO Thionyl Fluoride 6 A" 393 254 -138 1.545
FOOF Perfluoroperoxide 1 A 1210 936 -274 1.293
PF3 Phosphorus trifluoride 1 A1 892 706 -186 1.264
PF3 Phosphorus trifluoride 2 A1 487 337 -150 1.445
PF3 Phosphorus trifluoride 3 E 860 694 -166 1.240
PF3 Phosphorus trifluoride 4 E 344 247 -97 1.392
SF4 Sulfur tetrafluoride 1 A1 892 669 -223 1.333
SF4 Sulfur tetrafluoride 3 A1 532 332 -200 1.601
SF4 Sulfur tetrafluoride 4 A1 228 102 -126 2.226
SF4 Sulfur tetrafluoride 5 A2 412 316 -96 1.304
SF4 Sulfur tetrafluoride 6 B1 865 667 -197 1.296
SF4 Sulfur tetrafluoride 7 B1 353 237 -116 1.492
SF4 Sulfur tetrafluoride 9 B2 475 350 -125 1.355
SiF4 Silicon tetrafluoride 1 A1 800 625 -175 1.280
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.370
SiF4 Silicon tetrafluoride 4 T2 389 300 -89 1.296
IF5 pentafluoroiodine 1 A1 710 543 -167 1.307
IF5 pentafluoroiodine 3 A1 318 239 -79 1.328
IF5 pentafluoroiodine 4 B1 276 202 -74 1.367
IF5 pentafluoroiodine 5 B2 604 486 -118 1.242
IF5 pentafluoroiodine 9 E 189 144 -45 1.316
SeF6 Selenium hexafluoride 1 A1g 707 528 -179 1.338
SeF6 Selenium hexafluoride 4 T1u 437 310 -127 1.410
SeF6 Selenium hexafluoride 5 T2g 405 283 -122 1.433
SeF6 Selenium hexafluoride 6 T2u 264 192 -72 1.374
AsF3 Arsenic trifluoride 2 A1 337 266 -71 1.268
AsF3 Arsenic trifluoride 4 E 262 209 -53 1.254
AsF3 Arsenic trifluoride 4 E 262 209 -53 1.254
AsF5 Arsenic pentafluoride 1 A1' 734 569 -165 1.291
AsF5 Arsenic pentafluoride 6 E' 372 293 -79 1.271
AsF5 Arsenic pentafluoride 7 E' 123 96 -27 1.278
AsF5 Arsenic pentafluoride 8 E" 386 306 -80 1.260
BrF3 Bromine trifluoride 3 A1 242 161 -81 1.503
BrF3 Bromine trifluoride 6 B2 350 253 -97 1.381
HSO3F Fluorosulfonic acid 2 A 1486 1103 -383 1.348
HSO3F Fluorosulfonic acid 3 A 1243 884 -359 1.407
HSO3F Fluorosulfonic acid 4 A 1150 794 -356 1.448
HSO3F Fluorosulfonic acid 5 A 896 611 -285 1.467
HSO3F Fluorosulfonic acid 6 A 823 575 -248 1.432
HSO3F Fluorosulfonic acid 7 A 562 306 -256 1.834
HSO3F Fluorosulfonic acid 8 A 551 296 -255 1.864
HSO3F Fluorosulfonic acid 9 A 518 288 -230 1.797
HSO3F Fluorosulfonic acid 10 A 409 251 -158 1.626
HSO3F Fluorosulfonic acid 11 A 390 220 -170 1.773
HSO3F Fluorosulfonic acid 12 A 266 149 -117 1.786
BrF5 bromine pentafluoride 1 A1 683 521 -162 1.312
BrF5 bromine pentafluoride 2 A1 587 464 -123 1.266
BrF5 bromine pentafluoride 3 A1 369 245 -124 1.507
BrF5 bromine pentafluoride 4 B1 312 219 -93 1.424
BrF5 bromine pentafluoride 8 E 415 271 -144 1.531
BrF5 bromine pentafluoride 9 E 237 167 -70 1.423
CaBr2 Calcium dibromide 3 Πu 72 49 -23 1.465
PBr3 Phosphorus tribromide 2 A1 162 125 -37 1.294
PBr3 Phosphorus tribromide 4 E 116 87 -29 1.329
ClF3 Chlorine trifluoride 1 A1 752 596 -156 1.262
ClF3 Chlorine trifluoride 3 A1 328 185 -143 1.775
ClF3 Chlorine trifluoride 4 B1 328 224 -104 1.465
ClF3 Chlorine trifluoride 6 B2 442 279 -163 1.586
SO2Cl2 Sulfuryl chloride 1 A1 1205 783 -422 1.538
SO2Cl2 Sulfuryl chloride 2 A1 577 378 -199 1.528
SO2Cl2 Sulfuryl chloride 3 A1 408 247 -161 1.651
SO2Cl2 Sulfuryl chloride 4 A1 218 123 -95 1.766
SO2Cl2 Sulfuryl chloride 5 A2 282 165 -117 1.709
SO2Cl2 Sulfuryl chloride 6 B1 586 399 -187 1.469
SO2Cl2 Sulfuryl chloride 7 B1 388 228 -160 1.705
SO2Cl2 Sulfuryl chloride 8 B2 1434 886 -548 1.619
SO2Cl2 Sulfuryl chloride 9 B2 362 218 -144 1.664
HeH+ Helium hydride cation 1 Σ 2911 5190 2279 0.561
CaBr Calcium monobromide 1 Σ 284 219 -65 1.297
N2O Nitrous oxide 3 Π 589 433 -156 1.360
ClSSCl Disulfur dichloride 1 A 546 438 -108 1.247
ClSSCl Disulfur dichloride 3 A 202 151 -51 1.334
ClSSCl Disulfur dichloride 4 torsion A 95 73 -22 1.303
ClSSCl Disulfur dichloride 6 B 244 177 -67 1.377
SiHCl3 Trichlorosilane 2 A1 499 399 -100 1.251
SiHCl3 Trichlorosilane 3 A1 254 199 -55 1.273
SiHCl3 Trichlorosilane 6 E 176 140 -36 1.262
Cl3PO Phosphoryl chloride 1 A1 1322 969 -353 1.364
Cl3PO Phosphoryl chloride 2 A1 481 354 -127 1.357
Cl3PO Phosphoryl chloride 3 A1 266 185 -81 1.441
Cl3PO Phosphoryl chloride 4 E 590 447 -143 1.320
Cl3PO Phosphoryl chloride 5 E 333 229 -104 1.455
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.428
SiCl4 Silane, tetrachloro- 1 A1 424 328 -96 1.292
SiCl4 Silane, tetrachloro- 2 E 150 115 -35 1.300
SiCl4 Silane, tetrachloro- 4 T2 221 173 -48 1.277
PCl5 Phosphorus pentachloride 1 A1' 394 292 -102 1.349
PCl5 Phosphorus pentachloride 3 A2" 465 373 -92 1.246
PCl5 Phosphorus pentachloride 4 A2" 299 221 -78 1.351
PCl5 Phosphorus pentachloride 5 E' 592 437 -155 1.353
PCl5 Phosphorus pentachloride 6 E' 273 195 -78 1.397
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.683
PCl5 Phosphorus pentachloride 8 E" 282 189 -93 1.492
GeCl4 Germanium Tetrachloride 1 A1 396 313 -83 1.265
GeCl4 Germanium Tetrachloride 2 E 134 105 -29 1.279
OClO- Chlorine dioxide anion 1 A1 790 545 -245 1.449
OClO- Chlorine dioxide anion 2 A1 418 223 -195 1.875
OClO- Chlorine dioxide anion 3 B2 823 575 -248 1.430
OClO Chlorine dioxide 1 A1 946 665 -280 1.422
OClO Chlorine dioxide 2 A1 448 266 -182 1.684
OClO Chlorine dioxide 3 B2 1110 682 -428 1.627
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.253
NO2+ Nitrogen dioxide cation 3 Πu 639 456 -183 1.401
BCl3+ Boron Trichloride cation 3 E' 1104 689 -415 1.603
S8 Octasulfur 2 A1 218 167 -51 1.305
S8 Octasulfur 3 B1 411 316 -95 1.301
S8 Octasulfur 4 B2 243 189 -54 1.287
S8 Octasulfur 6 E1 191 150 -41 1.273
S8 Octasulfur 8 E2 152 115 -37 1.317
S8 Octasulfur 10 E3 437 352 -85 1.240
S8 Octasulfur 11 E3 248 191 -57 1.297
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.244
N2O3 Dinitrogen trioxide 9 torsion A" 63 122 59 0.516
SCl2 Sulfur dichloride 2 A1 208 151 -57 1.378
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.257
SF5 Sulfur pentafluoride 1 A1 892 681 -211 1.310
SF5 Sulfur pentafluoride 2 A1 633 472 -161 1.340
SF5 Sulfur pentafluoride 3 A1 554 264 -289 2.094
SF5 Sulfur pentafluoride 7 E 818 606 -212 1.349
SF5 Sulfur pentafluoride 8 E 525 282 -243 1.863
SF5 Sulfur pentafluoride 9 E 387 191 -196 2.026
C3O Tricarbon monoxide 5 Π 109 259 150 0.422
SiF silicon monofluoride 1 Σ 848 678 -170 1.251
Li2O dilithium oxide 3 Πu 112 172 60 0.649
SiC2 Silicon dicarbide 2 A1 841 666 -174 1.262
SiC2 Silicon dicarbide 3 B2 196 -358 -555 -0.548
C3 carbon trimer 3 Πu 63 330 267 0.192
MgOH magnesium hydroxide 3 torsion Π 188 340 152 0.553
PO2 Phosphorus dioxide 1 A1 1076 801 -275 1.343
PO2 Phosphorus dioxide 2 A1 397 302 -95 1.316
PO2 Phosphorus dioxide 3 B2 1328 745 -582 1.781
CaOH Calcium monohydroxide 3 Π 353 621 268 0.569
C4 Carbon tetramer 4 Πg 323 483 160 0.668
P4 Phosphorus tetramer 2 E 361 291 -70 1.240
P4 Phosphorus tetramer 3 T2 467 376 -91 1.242
S3- Sulfur trimer anion 3 B2 594 457 -137 1.299
S3 Sulfur trimer 2 A1 281 478 197 0.588
P2H4 Diphosphine 7 A 169 132 -37 1.283
PI3 Phosphorus triiodide 4 E 79 62 -17 1.265
Fe(CO)5 Iron pentacarbonyl 15 E' 74 47 -27 1.584
H2S2 Disulfane 4 torsion A 417 321 -97 1.302
SeF4 Selenium tetrafluoride 1 A1 747 590 -157 1.267
SeF4 Selenium tetrafluoride 3 A1 361 264 -97 1.367
SeF4 Selenium tetrafluoride 4 A1 156 105 -51 1.488
SeF4 Selenium tetrafluoride 6 B1 733 587 -146 1.248
SeF4 Selenium tetrafluoride 7 B1 250 188 -62 1.332
SeF4 Selenium tetrafluoride 9 B2 409 304 -105 1.343
SiHF3 trifluorosilane 3 A1 425 331 -94 1.286
SiHF3 trifluorosilane 6 E 306 234 -72 1.310
SiH3Cl chlorosilane 3 A1 551 443 -108 1.243
F3PO Phosphoryl fluoride 1 A1 1417 1049 -368 1.351
F3PO Phosphoryl fluoride 2 A1 873 624 -249 1.400
F3PO Phosphoryl fluoride 3 A1 472 327 -145 1.442
F3PO Phosphoryl fluoride 4 E 991 751 -240 1.320
F3PO Phosphoryl fluoride 5 E 482 306 -176 1.573
F3PO Phosphoryl fluoride 6 E 336 218 -118 1.543
AlFCl2 Aluminum dichloride fluoride 2 A1 450 361 -89 1.246
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.320
AlCl Aluminum monochloride 1 Σ 478 381 -96 1.253
FSSF Difluorodisulfane 2 A 615 453 -162 1.358
FSSF Difluorodisulfane 3 A 301 197 -104 1.528
FSSF Difluorodisulfane 4 torsion A 183 135 -48 1.358
FSSF Difluorodisulfane 6 B 320 227 -93 1.412
XeF2 Xenon difluoride 1 Σg 517 411 -105 1.257
XeF2 Xenon difluoride 3 Πu 213 168 -45 1.268
XeF4 Xenon tetrafluoride 1 A1g 554 424 -131 1.308
XeF4 Xenon tetrafluoride 2 A2u 291 209 -82 1.390
XeF4 Xenon tetrafluoride 3 B1g 524 403 -121 1.299
XeF4 Xenon tetrafluoride 4 B2g 218 152 -66 1.431
XeF4 Xenon tetrafluoride 5 B2u 216 125 -91 1.721
XeF4 Xenon tetrafluoride 7 Eu 161 112 -49 1.440
KrF2 Krypton difluoride 3 Πu 235 172 -63 1.367
SiH2D2 silane-d2 6 B1 2183 1519 -664 1.437
SiH2D2 silane-d2 8 B2 1601 2102 501 0.762
SiH2D2 silane-d2 9 B2 862 676 -186 1.275
SF5Cl sulfur chloropentafluoride 1 A1 851 679 -172 1.254
SF5Cl sulfur chloropentafluoride 2 A1 705 508 -197 1.387
SF5Cl sulfur chloropentafluoride 3 A1 603 400 -203 1.507
SF5Cl sulfur chloropentafluoride 4 A1 404 276 -128 1.462
SF5Cl sulfur chloropentafluoride 5 B1 504 300 -205 1.683
SF5Cl sulfur chloropentafluoride 6 B2 622 491 -132 1.268
SF5Cl sulfur chloropentafluoride 9 E 592 349 -243 1.697
SF5Cl sulfur chloropentafluoride 10 E 441 266 -175 1.660
SF5Cl sulfur chloropentafluoride 11 E 273 165 -108 1.659
SF2 sulfur difluoride 2 A1 355 244 -111 1.455
AlF2Cl Aluminum chloride difluoride 3 A1 250 201 -49 1.242
AlF2Cl Aluminum chloride difluoride 6 B2 200 158 -42 1.270
HPO Hydrogen phosphorus oxide 2 A' 1188 944 -244 1.258
SiH2F2 difluorosilane 4 A1 323 248 -75 1.304
SO Sulfur monoxide 1 Σ 1138 918 -220 1.240
H3PO Phosphine oxide 3 A1 1144 847 -297 1.351
H3PO Phosphine oxide 6 E 853 677 -176 1.259
HSSSH trisulfane 5 A' 240 157 -83 1.526
PF2 Phosphorus difluoride 2 A1 366 262 -104 1.399
PF2 Phosphorus difluoride 3 B2 848 682 -166 1.244
PF2+ Phosphorus difluoride cation 1 A1 1012 767 -245 1.320
PF2+ Phosphorus difluoride cation 3 B2 1049 776 -273 1.352
HOClO Chlorous acid 3 A 978 693 -285 1.411
HSiCl Chlorosilylene 3 A' 523 416 -106 1.255
SiCl Clorosilylidyne 1 Σ 531 422 -109 1.259
H3O+ hydronium cation 2 A1 954 662 -292 1.441
SeCl2 Selenium Dichloride 2 A1 153 122 -31 1.253
C2H4O4 Formic acid dimer 13 Au 69 99 30 0.699
HS2 Thiosulfeno radical 3 A' 596 476 -120 1.253
ClONO2 Chlorine nitrate 7 A' 273 207 -67 1.322
IO Iodine monoxide 1 Σ 681 544 -137 1.252
NH4 Ammonium radical 2 E 1581 1264 -317 1.250
SiF3 Silicon trifluoride radical 1 A1 835 659 -176 1.266
SiF3 Silicon trifluoride radical 2 A1 406 308 -98 1.317
SiF3 Silicon trifluoride radical 4 E 290 215 -75 1.347
GeF Germanium monofluoride 1 Σ 809 566 -244 1.431
PF phosphorus monofluoride 1 Σ 838 676 -162 1.239
PF+ phosphorus monofluoride cation 1 Σ 1043 786 -257 1.327
PCl phosphorus chloride 1 Σ 547 441 -106 1.240
ClOO chloroperoxy radical 2 A' 414 182 -232 2.279
ClOO chloroperoxy radical 3 A' 201 87 -115 2.324
AsCl Arsenic monochloride 1 Σ 439 354 -85 1.240
B4H10 Tetraborane(10) 10 A1 827 661 -166 1.251
B4H10 Tetraborane(10) 11 A1 785 513 -272 1.530
B4H10 Tetraborane(10) 12 A1 559 219 -340 2.556
B4H10 Tetraborane(10) 19 A2 662 389 -273 1.703
FSN Thiazyl fluoride 1 A' 1372 1068 -304 1.285
FSN Thiazyl fluoride 3 A' 366 274 -92 1.335
BH3PH3 borane phosphine 5 A1 572 373 -199 1.533
BH3PH3 borane phosphine 12 E 447 338 -109 1.322
B5H9 pentaborane9 13 B1 240 602 362 0.398
B5H9 pentaborane9 16 B2 1036 745 -291 1.391
B5H9 pentaborane9 18 B2 600 399 -201 1.506
B5H9 pentaborane9 22 E 1409 1034 -375 1.363
CaS Calcium sulfide 1 Σ 459 342 -117 1.341
SSO Disulfur monoxide 1 A' 1166 850 -317 1.373
SSO Disulfur monoxide 2 A' 679 525 -154 1.293
SSO Disulfur monoxide 3 A' 380 276 -104 1.377
OBrO Bromine dioxide radical 1 A1 799 618 -181 1.293
OBrO Bromine dioxide radical 2 A1 312 222 -90 1.407
OBrO Bromine dioxide radical 3 B2 849 589 -260 1.442
OPCl Phosphorus oxychloride 1 A' 1263 1003 -260 1.259
OPCl Phosphorus oxychloride 3 A' 492 239 -253 2.062
H3AlO3 Aluminum hydroxide 8 E' 655 397 -258 1.650
SeBr2 Selenium dibromide 2 A1 105 83 -22 1.259
S2N2 Disulfur dinitride 1 Ag 913 736 -177 1.241
S2N2 Disulfur dinitride 2 Ag 632 502 -130 1.260
S2N2 Disulfur dinitride 4 B2u 790 520 -270 1.520
S2N2 Disulfur dinitride 6 B3u 474 295 -179 1.608
H2POH Phosphinous acid 6 A' 797 631 -166 1.263
H2POH Phosphinous acid 9 A" 375 248 -128 1.516
Mg2 Magnesium diatomic 1 Σg 48 36 -12 1.330
ClOF3 Chlorine trifluoride oxide 1 A' 1222 762 -460 1.604
ClOF3 Chlorine trifluoride oxide 2 A' 694 509 -185 1.362
ClOF3 Chlorine trifluoride oxide 3 A' 489 394 -95 1.240
ClOF3 Chlorine trifluoride oxide 4 A' 482 271 -211 1.778
ClOF3 Chlorine trifluoride oxide 5 A' 319 181 -138 1.758
ClOF3 Chlorine trifluoride oxide 6 A' 224 119 -105 1.881
ClOF3 Chlorine trifluoride oxide 8 A" 499 293 -206 1.701
ClOF3 Chlorine trifluoride oxide 9 A" 412 238 -174 1.730
SF3 Sulfur trifluoride 1 A' 844 678 -165 1.244
CHFCl Chlorofluoromethyl radical 6 A 540 351 -189 1.537
ClS2 Sulfur chloride 1 A' 662 523 -139 1.265
ClS2 Sulfur chloride 2 A' 450 355 -95 1.268
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.536
H2CNCN cyanamide, methylene 3 A' 2208 2999 791 0.736
H2CNCN cyanamide, methylene 4 A' 1621 2114 493 0.767
ClSO Sulfur chloride oxide 1 A' 1163 845 -318 1.376
C2H3NO Nitrosoethylene 11 A' 490 324 -166 1.511
SNO Nitrogen oxide sulfide 3 A' 792 447 -345 1.772
ONNO NO dimer 2 A1 239 386 146 0.621
ONNO NO dimer 3 A1 135 253 119 0.531
ONNO NO dimer 4 torsion A2 117 176 59 0.666
ONNO NO dimer 6 B2 429 641 212 0.670
INO Nitrosyl iodide 2 A' 216 482 266 0.448
INO Nitrosyl iodide 3 A' 470 242 -228 1.945
SSCl2 Thiothionyl chloride 1 A' 699 552 -147 1.265
SSCl2 Thiothionyl chloride 2 A' 403 325 -78 1.242
AlNC Aluminum isocyanide 3 Π 100 183 83 0.546
HOSH hydrogen thioperoxide 6 A 445 342 -103 1.301
SOH+ Sulfur Monoxide, protonated 2 A' 1150 917 -233 1.254
SFCl Sulfur chloride fluoride 3 A' 277 196 -81 1.414
ClONO chlorine nitrite 5 A' 270 172 -98 1.572
C60 Buckminsterfullerene 3 Au 1078 816 -262 1.320
C60 Buckminsterfullerene 13 T2g 668 535 -133 1.248
C60 Buckminsterfullerene 14 T2g 614 257 -357 2.389
C60 Buckminsterfullerene 23 Gg 758 564 -194 1.343
C60 Buckminsterfullerene 30 Gu 707 347 -360 2.038
NSO sulfinyl amidogen 1 A' 1202 775 -427 1.551
NSO sulfinyl amidogen 2 A' 1010 560 -450 1.805