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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 MP2/6-31G
Calculated values were scaled by 0.9568.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 216 71 0.672
C3H4O2 β–Propiolactone 21 A" 113 166 53 0.681
C4H10O Ethoxy ethane 12 A1 240 179 -61 1.339
C4H10O Ethoxy ethane 20 A2 137 89 -48 1.546
C4H10O Ethoxy ethane 28 B1 126 92 -34 1.369
CH3CONH2 Acetamide 20 A 259 372 113 0.696
CH3OH Methyl alcohol 12 torsion A" 200 333 133 0.600
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 798 -208 1.260
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 290 -92 1.318
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 233 -75 1.321
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 217 -116 1.538
C2H6O2S Dimethyl sulfone 8 A1 496 364 -132 1.363
C2H6O2S Dimethyl sulfone 9 A1 294 215 -79 1.368
C2H6O2S Dimethyl sulfone 13 A2 326 211 -115 1.548
C2H6O2S Dimethyl sulfone 19 B1 396 275 -121 1.441
C2H6O2S Dimethyl sulfone 20 B1 262 174 -88 1.510
C2H6O2S Dimethyl sulfone 27 B2 465 319 -146 1.459
C6H6 Benzene 8 B2g 703 475 -228 1.479
C2H4+ Ethylene cation 4 torsion Au 84 -206 -290 -0.408
C2H2 Acetylene 4 Πg 612 377 -235 1.623
HCN+ hydrogen cyanide cation 1 Σ 3050 3895 845 0.783
HCN+ hydrogen cyanide cation 2 Σ 1800 2866 1066 0.628
CH3CN Acetonitrile 8 E 362 282 -80 1.285
CHONH2 formamide 12 torsion A" 289 439 150 0.658
HNCO Isocyanic acid 6 A" 656 501 -156 1.311
CH3SCH3+ dimethyl sulfide cation 15 B1 172 104 -68 1.662
C3F8 perfluoropropane 13 A2 276 211 -65 1.310
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.287
CH3COCH2CH3 2-Butanone 33 torsion A" 87 54 -33 1.605
CH3COOCH3 methyl acetate 27 torsion A" 110 79 -31 1.401
C13H10 Fluorene 29 A2 566 348 -218 1.629
C13H10 Fluorene 30 A2 430 278 -152 1.549
C10H8 naphthalene 12 Au 581 430 -151 1.350
C10H8 naphthalene 27 B2g 770 408 -362 1.887
C10H8 naphthalene 28 B2g 461 -383 -844 -1.203
C9H8 Indene 40 A" 690 492 -198 1.402
C9H8 Indene 41 A" 549 406 -143 1.353
C6H5CN phenyl cyanide 19 B1 688 509 -179 1.353
C6H5CHO benzaldehyde 32 A" 688 461 -227 1.492
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 532 -155 1.292
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 93 -29 1.310
C6H4O2 parabenzoquinone 16 B2g 794 589 -205 1.349
C6H4O2 parabenzoquinone 17 B2g 241 184 -57 1.307
CH3CH2CH2CH3 Butane 5 Ag 1442 418 -1024 3.451
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.401
CH3CH2CH2CH3 Butane 36 Bu 271 3003 2732 0.090
CHCCH2CH3 1-Butyne 15 A' 197 141 -55 1.389
CHCCH2CH3 1-Butyne 24 torsion A" 213 143 -70 1.492
C2H5CN ethyl cyanide 13 A' 226 180 -46 1.255
C3H3N acrylonitrile 15 A" 362 265 -97 1.367
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.912
CH2ClCHO chloroacetaldehyde 15 torsion A 27 61 34 0.441
CH2ClCHO chloroacetaldehyde 15 A" 59 131 72 0.450
C6H5Cl chlorobenzene 18 B1 685 505 -180 1.356
C3H2N2 Malononitrile 6 A1 167 125 -42 1.337
C3H2N2 Malononitrile 8 A2 367 288 -79 1.276
C3H2N2 Malononitrile 11 B1 337 266 -71 1.265
C3H2N2 Malononitrile 15 B2 366 290 -76 1.262
C4H4N2 Succinonitrile 17 Bg 387 277 -110 1.396
C3F6 hexafluoropropene 21 A" 60 19 -41 3.085
C4H9N Pyrrolidine 36 A" 65 8 -57 7.945
CO2 Carbon dioxide 3 Πu 667 498 -169 1.339
C5H8 Cyclopentene 18 torsion A' 254 115 -139 2.205
C8H8 cubane 8 Eu 617 382 -235 1.613
C2H2N2O Furazan 15 B2 888 641 -247 1.385
CH2N4 1H-Tetrazole 11 A' 925 735 -190 1.259
C2H4O3 trioxolane124 21 B 193 149 -44 1.298
N3P3 1,3,5,2,4,6-Triazatriphosphorine 5 E' 1141 863 -278 1.322
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 436 -282 1.646
CH2NN diazomethane 6 B1 406 226 -180 1.798
CF3CN Acetonitrile, trifluoro- 8 E 196 145 -51 1.353
C6F6 hexafluorobenzene 7 B2g 719 210 -509 3.427
C6F6 hexafluorobenzene 8 B2g 205 90 -115 2.278
SiC silicon monocarbide 1 Σ 953 735 -219 1.298
HOCN cyanic acid 5 A' 460 322 -138 1.428
C4H6O2 2,3-Butanedione 21 torsion Bg 240 116 -124 2.072
CH(CN)3 tricyanomethane 12 E 149 115 -34 1.298
C4H2 Diacetylene 7 Πg 482 -847 -1329 -0.569
C4H2 Diacetylene 8 Πu 630 436 -194 1.445
C4H2 Diacetylene 9 Πu 231 91 -140 2.530
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 961 -430 1.448
C2N2 Cyanogen 4 Πg 503 401 -102 1.254
C2N2 Cyanogen 5 Πu 234 179 -55 1.308
F2CCCF2 tetrafluoroallene 11 E 90 64 -26 1.416
C6H5F Fluorobenzene 18 B1 685 457 -228 1.498
OCS Carbonyl sulfide 3 Π 520 399 -121 1.304
C2H3NO3 Oxamic acid 3 A' 2600 3435 835 0.757
C2H3NO3 Oxamic acid 16 A" 984 730 -254 1.348
C2H3NO3 Oxamic acid 17 A" 815 630 -185 1.294
C2H3NO3 Oxamic acid 18 A" 745 584 -161 1.276
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.449
C3H6O Oxetane 7 A1 1018 798 -220 1.276
C3H6O Oxetane 18 B1 90 -81 -170 -1.115
C3H6O Oxetane 23 B2 1228 936 -292 1.312
C3O2 Carbon suboxide 6 Πu 550 318 -232 1.727
C3O2 Carbon suboxide 7 Πu 61 -208 -269 -0.293
ClCN chlorocyanogen 3 Π 378 299 -79 1.263
HCNO fulminic acid 5 torsion Π 224 -415 -639 -0.540
C6H4F2 1,4-difluorobenzene 16 B2g 692 438 -254 1.581
CH3OC2H5 Ethane, methoxy- 29 A" 248 192 -56 1.289
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 520 -152 1.292
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 712 -2367 4.326
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
HCCCl Chloroacetylene 5 Π 326 229 -97 1.424
P(CH3)3 trimethylphosphine 22 E 259 176 -83 1.472
CH3SSCH3 Disulfide, dimethyl 10 A 509 399 -110 1.276
CH3SSCH3 Disulfide, dimethyl 11 A 240 191 -49 1.259
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 74 -43 1.580
C6H8 1,4-Cyclohexadiene 19 B1u 108 47 -61 2.320
C6H6 Benzvalene 10 A1 996 770 -226 1.294
C4H2N2 Fumaronitrile 12 Bg 383 283 -100 1.351
H2CS- thioformaldehyde anion 4 B1 450 39 -411 11.637
CH2ClCCCl 1,3-dichloropropyne 8 A' 424 325 -99 1.305
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 204 -78 1.379
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 183 -154 1.841
C4H6O Cyclobutanone 13 A2 909 695 -214 1.308
GeO2 Germanium dioxide 3 Πu 196 99 -97 1.978
LiOH lithium hydroxide 3 Π 257 451 195 0.569
SiF2+ Silicon difluoride cation 2 A1 350 256 -94 1.366
FCN Cyanogen fluoride 3 Π 451 310 -141 1.455
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 331 -125 1.379
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.778
CCl2 dichloromethylene 3 B2 758 568 -190 1.335
CFCl2 dichlorofluoromethyl radical 2 A' 747 540 -207 1.383
FCO Carbonyl fluoride 1 A' 1862 2367 505 0.787
FCO+ Carbonyl fluoride cation 3 Π 650 428 -222 1.520
CH2NH+ Methanimine cation 4 A' 1370 1776 406 0.772
HCCl Chloromethylene 3 A' 812 636 -176 1.276
C2H Ethynyl radical 3 torsion Π 372 774 403 0.480
CH3OO methylperoxy radical 12 torsion A" 170 117 -53 1.459
CH3 Methyl radical 2 torsion A2" 606 461 -146 1.316
CNN Diazocarbene 3 Π 396 264 -132 1.498
SF6 Sulfur Hexafluoride 1 A1g 774 570 -203 1.356
SF6 Sulfur Hexafluoride 4 T1u 616 384 -231 1.602
SF6 Sulfur Hexafluoride 5 T2g 525 324 -201 1.622
SF6 Sulfur Hexafluoride 6 T2u 347 211 -136 1.645
CH2OH Hydroxymethyl radical 8 torsion A 482 690 208 0.698
CH2OH Hydroxymethyl radical 9 torsion A 234 422 188 0.555
HCO Formyl radical 1 A' 2434 3149 714 0.773
HCO Formyl radical 2 A' 1868 2329 461 0.802
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.318
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 108 -156 2.451
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 83 -275 4.313
HCCN cyanomethylene 5 Π 129 -599 -728 -0.215
SO2F2 Sulfuryl fluoride 1 A1 1269 999 -270 1.270
SO2F2 Sulfuryl fluoride 2 A1 848 629 -219 1.347
SO2F2 Sulfuryl fluoride 3 A1 544 366 -178 1.487
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.723
SO2F2 Sulfuryl fluoride 5 A2 388 229 -159 1.695
SO2F2 Sulfuryl fluoride 6 B1 885 661 -224 1.339
SO2F2 Sulfuryl fluoride 7 B1 539 330 -209 1.631
SO2F2 Sulfuryl fluoride 8 B2 1502 1154 -348 1.302
SO2F2 Sulfuryl fluoride 9 B2 553 353 -200 1.569
HNCS Isothiocyanic acid 6 A" 539 374 -165 1.442
CH3SO2NH2 methanesulfonamide 11 A' 689 546 -143 1.263
CH3SO2NH2 methanesulfonamide 12 A' 533 374 -159 1.423
CH3SO2NH2 methanesulfonamide 13 A' 493 333 -160 1.482
CH3SO2NH2 methanesulfonamide 14 A' 318 224 -94 1.421
CH3SO2NH2 methanesulfonamide 21 A" 429 296 -133 1.449
C6H6 Trimethylenecycopropane 10 A2" 212 162 -50 1.307
C6H6 Trimethylenecycopropane 20 E" 340 191 -149 1.783
CHCl2 dichloromethyl radical 4 A' 190 274 84 0.693
CCl carbon monochloride 1 Σ 866 670 -196 1.293
CBr2 dibromomethylene 3 B2 660 502 -158 1.316
C4H6 Methylenecyclopropane 17 B1 360 269 -91 1.338
CH2Cl chloromethyl radical 4 B1 402 -259 -661 -1.555
SO2 Sulfur dioxide 1 A1 1151 918 -233 1.254
SO2 Sulfur dioxide 2 A1 518 383 -134 1.350
SO3 Sulfur trioxide 1 A1' 1065 845 -220 1.260
SO3 Sulfur trioxide 2 A2" 498 292 -206 1.708
SO3 Sulfur trioxide 4 E' 530 362 -168 1.463
SeS- selenium monosulfide anion 1 Σ 466 345 -121 1.350
C2Cl2 dichloroacetylene 4 Πg 333 235 -98 1.418
HClO4 perchloric acid 2 A' 1307 972 -335 1.345
HClO4 perchloric acid 3 A' 1180 760 -420 1.552
HClO4 perchloric acid 4 A' 1038 692 -346 1.500
HClO4 perchloric acid 5 A' 711 443 -268 1.605
HClO4 perchloric acid 6 A' 569 340 -229 1.673
HClO4 perchloric acid 7 A' 548 293 -255 1.872
HClO4 perchloric acid 8 A' 405 211 -194 1.920
HClO4 perchloric acid 9 A" 1242 751 -491 1.653
HClO4 perchloric acid 10 A" 576 347 -229 1.659
HClO4 perchloric acid 11 A" 408 225 -183 1.812
HClO4 perchloric acid 12 A" 191 -59 -250 -3.241
ClFO3 Perchloryl fluoride 1 A1 1061 818 -243 1.296
ClFO3 Perchloryl fluoride 2 A1 715 386 -329 1.853
ClFO3 Perchloryl fluoride 3 A1 549 252 -297 2.174
ClFO3 Perchloryl fluoride 4 E 1315 832 -483 1.580
ClFO3 Perchloryl fluoride 5 E 589 343 -246 1.718
ClFO3 Perchloryl fluoride 6 E 405 189 -216 2.137
SiO2 silicon dioxide 3 Πu 273 135 -138 2.022
BF3+ boron trifluoride cation 5 B2 1791 3086 1295 0.580
PF5 Phosphorus pentafluoride 1 A1' 816 649 -167 1.258
PF5 Phosphorus pentafluoride 4 A2" 575 429 -146 1.342
PF5 Phosphorus pentafluoride 6 E' 533 396 -137 1.345
PF5 Phosphorus pentafluoride 8 E" 520 368 -152 1.413
NH3 Ammonia 2 torsion A1 950 675 -275 1.407
H2SO4 Sulfuric acid 4 A 831 592 -239 1.404
H2SO4 Sulfuric acid 5 A 548 373 -176 1.471
H2SO4 Sulfuric acid 6 A 422 295 -127 1.429
H2SO4 Sulfuric acid 7 A 379 228 -150 1.658
H2SO4 Sulfuric acid 8 A 224 148 -76 1.516
H2SO4 Sulfuric acid 12 B 882 640 -241 1.377
H2SO4 Sulfuric acid 13 B 558 345 -213 1.617
H2SO4 Sulfuric acid 14 B 506 331 -175 1.528
H2SO4 Sulfuric acid 15 torsion B 288 153 -135 1.879
H2SO4 Sulfuric acid 15 torsion B 288 153 -135 1.879
SOCl2 thionyl chloride 2 A' 492 300 -192 1.639
SOCl2 thionyl chloride 3 A' 344 212 -132 1.623
SOCl2 thionyl chloride 4 A' 194 89 -105 2.183
SOCl2 thionyl chloride 5 A" 455 292 -163 1.556
SOCl2 thionyl chloride 6 A" 284 177 -107 1.601
PCl3 Phosphorus trichloride 1 A1 504 392 -112 1.286
PCl3 Phosphorus trichloride 2 A1 252 191 -61 1.321
PCl3 Phosphorus trichloride 4 E 198 139 -59 1.429
H2O2 Hydrogen peroxide 4 torsion A 371 152 -219 2.442
O2 Oxygen diatomic 1 Σg 1556 879 -677 1.770
O2+ diatomic oxygen cation 1 Σg 1873 201 -1672 9.326
Cl2 Chlorine diatomic 1 Σg 554 424 -131 1.309
HNO2 Nitrous acid 5 A' 596 453 -142 1.314
HN3 hydrogen azide 4 A' 1151 903 -247 1.273
HN3 hydrogen azide 6 A" 607 439 -168 1.382
HN3+ Hydrazoic acid cation 2 A' 1850 3095 1245 0.598
HN3+ Hydrazoic acid cation 4 A' 850 469 -381 1.812
MgF2 Magnesium fluoride 3 Πu 165 114 -51 1.445
F2O Difluorine monoxide 2 A1 461 352 -109 1.309
F2SO Thionyl Fluoride 2 A' 808 612 -196 1.321
F2SO Thionyl Fluoride 3 A' 530 367 -163 1.445
F2SO Thionyl Fluoride 4 A' 378 217 -161 1.739
F2SO Thionyl Fluoride 5 A" 747 579 -168 1.290
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.489
FOOF Perfluoroperoxide 1 A 1210 729 -481 1.659
FOOF Perfluoroperoxide 4 torsion A 202 160 -42 1.266
NF3 Nitrogen trifluoride 4 E 492 381 -111 1.292
PF3 Phosphorus trifluoride 2 A1 487 364 -123 1.339
PF3 Phosphorus trifluoride 4 E 344 256 -88 1.343
SF4 Sulfur tetrafluoride 1 A1 892 688 -204 1.297
SF4 Sulfur tetrafluoride 3 A1 532 390 -142 1.366
SF4 Sulfur tetrafluoride 4 A1 228 75 -153 3.046
SiF4 Silicon tetrafluoride 2 E 268 213 -55 1.255
SeF6 Selenium hexafluoride 4 T1u 437 340 -97 1.286
SeF6 Selenium hexafluoride 5 T2g 405 309 -96 1.312
SeF6 Selenium hexafluoride 6 T2u 264 195 -69 1.354
BeBr2 Beryllium bromide 3 Πu 207 326 119 0.636
BrF3 Bromine trifluoride 1 A1 675 536 -139 1.260
BrF3 Bromine trifluoride 2 A1 552 437 -115 1.264
BrF3 Bromine trifluoride 4 B1 242 190 -52 1.275
FNO3 Fluorine nitrate 5 A' 633 446 -187 1.419
FNO3 Fluorine nitrate 6 A' 455 310 -145 1.468
FNO3 Fluorine nitrate 7 A' 303 210 -93 1.443
FNO3 Fluorine nitrate 8 A" 709 551 -158 1.287
FNO3 Fluorine nitrate 9 torsion A" 152 101 -51 1.505
BrF5 bromine pentafluoride 1 A1 683 492 -191 1.389
BrF5 bromine pentafluoride 2 A1 587 420 -167 1.399
BrF5 bromine pentafluoride 3 A1 369 283 -86 1.302
BrF5 bromine pentafluoride 4 B1 312 222 -90 1.404
BrF5 bromine pentafluoride 8 E 415 308 -107 1.348
BrF5 bromine pentafluoride 9 E 237 166 -71 1.431
ClF3 Chlorine trifluoride 1 A1 752 578 -174 1.301
ClF3 Chlorine trifluoride 2 A1 529 349 -180 1.517
ClF3 Chlorine trifluoride 3 A1 328 185 -143 1.777
ClF3 Chlorine trifluoride 4 B1 328 207 -121 1.586
ClF3 Chlorine trifluoride 6 B2 442 282 -160 1.570
Cl2O Dichlorine monoxide 1 A1 639 494 -145 1.295
Cl2O Dichlorine monoxide 2 A1 296 233 -63 1.270
SO2Cl2 Sulfuryl chloride 2 A1 577 407 -170 1.417
SO2Cl2 Sulfuryl chloride 3 A1 408 203 -205 2.008
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.062
SO2Cl2 Sulfuryl chloride 5 A2 282 150 -132 1.878
SO2Cl2 Sulfuryl chloride 6 B1 586 367 -219 1.595
SO2Cl2 Sulfuryl chloride 7 B1 388 201 -187 1.928
SO2Cl2 Sulfuryl chloride 9 B2 362 205 -157 1.763
N2O Nitrous oxide 3 Π 589 369 -220 1.596
ClSSCl Disulfur dichloride 1 A 546 380 -166 1.435
ClSSCl Disulfur dichloride 3 A 202 144 -58 1.401
ClSSCl Disulfur dichloride 4 torsion A 95 69 -26 1.386
ClSSCl Disulfur dichloride 6 B 244 174 -70 1.403
NCl3 nitrogen trichloride 1 A1 538 417 -121 1.291
NCl3 nitrogen trichloride 2 A1 349 278 -71 1.255
NCl3 nitrogen trichloride 3 E 642 499 -143 1.287
NCl3 nitrogen trichloride 4 E 257 200 -57 1.285
Cl3PO Phosphoryl chloride 2 A1 481 338 -143 1.423
Cl3PO Phosphoryl chloride 3 A1 266 191 -75 1.391
Cl3PO Phosphoryl chloride 4 E 590 427 -163 1.381
Cl3PO Phosphoryl chloride 5 E 333 242 -91 1.377
Cl3PO Phosphoryl chloride 6 E 187 130 -57 1.434
SiCl4 Silane, tetrachloro- 1 A1 424 337 -87 1.256
SiCl4 Silane, tetrachloro- 2 E 150 118 -32 1.266
PCl5 Phosphorus pentachloride 1 A1' 394 285 -109 1.384
PCl5 Phosphorus pentachloride 3 A2" 465 357 -108 1.304
PCl5 Phosphorus pentachloride 4 A2" 299 223 -76 1.344
PCl5 Phosphorus pentachloride 5 E' 592 434 -158 1.364
PCl5 Phosphorus pentachloride 6 E' 273 193 -80 1.414
PCl5 Phosphorus pentachloride 7 E' 100 62 -38 1.613
PCl5 Phosphorus pentachloride 8 E" 282 189 -93 1.491
O3 Ozone 3 B2 1042 2908 1865 0.358
OClO- Chlorine dioxide anion 1 A1 790 560 -230 1.411
OClO- Chlorine dioxide anion 2 A1 418 256 -162 1.635
OClO Chlorine dioxide 1 A1 946 754 -192 1.254
OClO Chlorine dioxide 2 A1 448 322 -125 1.389
OClO Chlorine dioxide 3 B2 1110 610 -500 1.821
SiO Silicon monoxide 1 Σ 1230 957 -273 1.285
NO Nitric oxide 1 Σ 1876 4352 2476 0.431
NO+ nitric oxide cation 1 Σ 2344 1682 -662 1.394
NO2 Nitrogen dioxide 3 B2 1618 2056 438 0.787
NO2+ Nitrogen dioxide cation 3 Πu 639 374 -265 1.711
S8 Octasulfur 1 A1 475 356 -119 1.335
S8 Octasulfur 2 A1 218 156 -62 1.401
S8 Octasulfur 4 B2 243 184 -59 1.319
S8 Octasulfur 5 E1 471 355 -116 1.327
S8 Octasulfur 6 E1 191 142 -49 1.345
S8 Octasulfur 7 E2 475 368 -107 1.292
S8 Octasulfur 8 E2 152 114 -38 1.336
S8 Octasulfur 11 E3 248 182 -66 1.363
N2O4 Dinitrogen tetroxide 3 Ag 265 207 -58 1.283
N2O4 Dinitrogen tetroxide 7 B2g 657 518 -139 1.267
N2O4 Dinitrogen tetroxide 9 B2u 265 128 -137 2.067
N2O4 Dinitrogen tetroxide 11 B3g 480 369 -111 1.302
N2O4 Dinitrogen tetroxide 12 B3u 425 329 -96 1.290
N2O3 Dinitrogen trioxide 5 A' 627 482 -145 1.302
N2O3 Dinitrogen trioxide 7 A' 205 131 -74 1.567
N2O3 Dinitrogen trioxide 9 torsion A" 63 169 106 0.373
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.327
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.423
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.320
SF5 Sulfur pentafluoride 3 A1 554 342 -212 1.620
SF5 Sulfur pentafluoride 8 E 525 365 -159 1.436
SF5 Sulfur pentafluoride 9 E 387 244 -143 1.588
C3O Tricarbon monoxide 4 Π 581 439 -142 1.323
C3O Tricarbon monoxide 5 Π 109 -96 -205 -1.132
NS Mononitrogen monosulfide 1 Σ 1204 692 -512 1.740
NaO2 Sodium superoxide 1 A1 1094 776 -318 1.410
NaO2 Sodium superoxide 3 B2 333 614 281 0.542
VO Vanadium monoxide 1 Σ 1002 2428 1426 0.413
SiC2 Silicon dicarbide 3 B2 196 -271 -468 -0.724
C3 carbon trimer 3 Πu 63 -150 -213 -0.423
C5H5- cylopentadienyl anion 8 E1" 625 475 -150 1.317
C5H5- cylopentadienyl anion 14 E2" 600 431 -169 1.393
LiO2 Lithium dioxide 1 A1 1094 789 -305 1.387
LiO2 Lithium dioxide 3 B2 509 2484 1975 0.205
TiO Titanium monoxide 1 Σ 1000 1722 722 0.581
SiP Silicon monophosphide 1 Σ 611 390 -221 1.566
PO2 Phosphorus dioxide 3 B2 1328 2387 1060 0.556
C4 Carbon tetramer 4 Πg 323 -431 -754 -0.749
C4 Carbon tetramer 5 Πu 160 33 -127 4.829
P2 Phosphorus diatomic 1 Σg 775 514 -261 1.508
P4 Phosphorus tetramer 1 A1 601 419 -181 1.432
P4 Phosphorus tetramer 2 E 361 246 -115 1.469
P4 Phosphorus tetramer 3 T2 467 316 -151 1.478
AsP Arsenic monophosphide 1 Σ 600 417 -183 1.438
ClOOCl Dichlorine dioxide 1 A 750 560 -190 1.340
CP Carbon monophosphide 1 Σ 1226 936 -290 1.310
S3- Sulfur trimer anion 3 B2 594 -945 -1539 -0.629
S3 Sulfur trimer 1 A1 581 454 -127 1.280
S3 Sulfur trimer 2 A1 281 207 -74 1.355
Si2 Silicon diatomic 1 Σg 507 397 -110 1.278
Be(OH)2 Beryllium hydroxide 8 B 456 362 -94 1.260
ClNO2 Nitryl chloride 3 A1 364 270 -93 1.345
ClNO2 Nitryl chloride 6 B2 408 325 -83 1.255
H2S2 Disulfane 3 A 515 402 -112 1.280
H2S2 Disulfane 4 torsion A 417 320 -97 1.304
SeF4 Selenium tetrafluoride 4 A1 156 85 -71 1.825
F3PO Phosphoryl fluoride 3 A1 472 360 -112 1.311
F3PO Phosphoryl fluoride 5 E 482 339 -143 1.420
F3PO Phosphoryl fluoride 6 E 336 235 -101 1.430
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.312
FSSF Difluorodisulfane 2 A 615 403 -212 1.524
FSSF Difluorodisulfane 3 A 301 189 -112 1.589
FSSF Difluorodisulfane 4 torsion A 183 128 -55 1.428
FSSF Difluorodisulfane 6 B 320 223 -97 1.437
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1167 -356 1.305
SiH2D2 silane-d2 6 B1 2183 1525 -658 1.431
SiH2D2 silane-d2 8 B2 1601 2111 510 0.759
SF5Cl sulfur chloropentafluoride 2 A1 705 545 -160 1.294
SF5Cl sulfur chloropentafluoride 3 A1 603 411 -191 1.465
SF5Cl sulfur chloropentafluoride 4 A1 404 270 -134 1.498
SF5Cl sulfur chloropentafluoride 5 B1 504 309 -196 1.634
SF5Cl sulfur chloropentafluoride 9 E 592 358 -234 1.653
SF5Cl sulfur chloropentafluoride 10 E 441 266 -175 1.658
SF5Cl sulfur chloropentafluoride 11 E 273 162 -111 1.682
SF2 sulfur difluoride 2 A1 355 251 -104 1.414
HPO Hydrogen phosphorus oxide 2 A' 1188 891 -297 1.333
SO Sulfur monoxide 1 Σ 1054 611 -444 1.727
HSSSH trisulfane 3 A 480 378 -102 1.271
HSSSH trisulfane 3 A' 480 377 -103 1.273
HSSSH trisulfane 5 A' 240 156 -84 1.540
BrCl Bromine monochloride 1 Σ 441 349 -92 1.263
PF2 Phosphorus difluoride 2 A1 366 276 -90 1.327
HOClO Chlorous acid 4 A 592 341 -251 1.736
HSiCl Chlorosilylene 3 A' 523 415 -108 1.259
SiCl Clorosilylidyne 1 Σ 531 417 -115 1.275
H3O+ hydronium cation 2 A1 954 528 -427 1.809
ZnH2 Zinc hydride 3 Πu 633 487 -145 1.298
SBr2 Sulfur dibromide 1 A1 405 314 -91 1.288
HNO Nitrosyl hydride 3 A' 1501 1153 -348 1.302
PO Phosphorus monoxide 1 Σ 1220 5235 4015 0.233
AlO Aluminum monoxide 1 Σ 965 720 -245 1.340
ClONO2 Chlorine nitrate 5 A' 563 399 -164 1.411
ClONO2 Chlorine nitrate 6 A' 434 268 -166 1.616
ClONO2 Chlorine nitrate 7 A' 273 181 -92 1.510
ClONO2 Chlorine nitrate 8 A" 711 559 -152 1.272
ClONO2 Chlorine nitrate 9 torsion A" 124 89 -35 1.387
ClO Monochlorine monoxide 1 Σ 843 1224 381 0.689
FOO Dioxygen monofluoride radical 1 A' 1487 4177 2690 0.356
FOO Dioxygen monofluoride radical 2 A' 579 995 416 0.582
FOO Dioxygen monofluoride radical 3 A' 376 555 179 0.677
SCN thiocyanato radical 1 Σ 1942 2828 886 0.687
ClOO chloroperoxy radical 1 A' 1443 2924 1481 0.494
ClOO chloroperoxy radical 2 A' 414 1002 588 0.413
ClOO chloroperoxy radical 3 A' 201 431 229 0.468
AsCl Arsenic monochloride 1 Σ 439 346 -93 1.269
PN Phosphorus mononitride 1 Σ 1323 772 -551 1.714
CH2CS Thioketene 6 B1 414 305 -109 1.357
B4H10 Tetraborane(10) 11 A1 785 558 -227 1.407
B4H10 Tetraborane(10) 12 A1 559 231 -328 2.420
B4H10 Tetraborane(10) 19 A2 662 438 -224 1.512
B4H10 Tetraborane(10) 36 B2 236 350 114 0.675
FSN Thiazyl fluoride 2 A' 640 456 -184 1.403
FSN Thiazyl fluoride 3 A' 366 233 -133 1.572
BH3PH3 borane phosphine 5 A1 572 393 -179 1.455
B5H9 pentaborane9 13 B1 240 633 393 0.379
B5H9 pentaborane9 16 B2 1036 769 -267 1.347
B5H9 pentaborane9 18 B2 600 434 -166 1.382
B5H9 pentaborane9 22 E 1409 1089 -320 1.294
CaS Calcium sulfide 1 Σ 459 352 -107 1.303
BCl boron monochloride 1 Σ 829 650 -180 1.276
SSO Disulfur monoxide 3 A' 380 293 -87 1.296
OBrO Bromine dioxide radical 3 B2 849 575 -274 1.477
OPCl Phosphorus oxychloride 1 A' 1263 920 -343 1.372
OPCl Phosphorus oxychloride 3 A' 492 217 -275 2.272
BrOBr Bromine oxide 1 A1 533 411 -122 1.297
H3AlO3 Aluminum hydroxide 8 E' 655 408 -247 1.604
S2 Sulfur diatomic 1 Σg 720 477 -243 1.508
S2N2 Disulfur dinitride 1 Ag 913 502 -411 1.819
S2N2 Disulfur dinitride 2 Ag 632 381 -251 1.659
S2N2 Disulfur dinitride 4 B2u 790 62182 61393 0.013
S2N2 Disulfur dinitride 5 B3g 898 620 -278 1.449
H2POH Phosphinous acid 9 A" 375 229 -146 1.635
AsN Arsenic mononitride 1 Σ 1058 618 -440 1.712
H3+ hydrogen trimer cation 1 A1' 3178 3585 407 0.886
Mg2 Magnesium diatomic 1 Σg 48 314 266 0.152
CHFCl Chlorofluoromethyl radical 6 A 540 354 -186 1.527
ClS2 Sulfur chloride 1 A' 662 513 -149 1.290
BrONO2 Bromine nitrate 5 A' 564 388 -176 1.453
ZnCH3 Zinc monomethyl 6 E 315 623 308 0.505
NH2NN+ hydrazoic acid, protonated 5 A' 530 422 -108 1.256
NH2NN+ hydrazoic acid, protonated 6 A' 489 233 -256 2.095
H2CNCN cyanamide, methylene 3 A' 2208 2994 786 0.738
ClSO Sulfur chloride oxide 1 A' 1163 833 -330 1.396
H2COO Dioxymethyl radical 6 A' 908 564 -344 1.611
NNS Nitrogen sulfide 1 Σ 2048 1520 -527 1.347
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.611
ONNO NO dimer 1 A1 1868 1347 -522 1.387
ONNO NO dimer 2 A1 239 373 133 0.643
ONNO NO dimer 3 A1 135 250 115 0.538
ONNO NO dimer 4 torsion A2 117 244 127 0.480
SSCl2 Thiothionyl chloride 2 A' 403 245 -158 1.642
SSCl2 Thiothionyl chloride 5 A" 377 223 -154 1.688
AlNC Aluminum isocyanide 3 Π 100 169 69 0.592
SFCl Sulfur chloride fluoride 2 A' 552 414 -138 1.333
SFCl Sulfur chloride fluoride 3 A' 277 189 -88 1.463
ClONO chlorine nitrite 2 A' 858 676 -182 1.269
ClONO chlorine nitrite 4 A' 406 319 -87 1.274
ClONO chlorine nitrite 5 A' 270 177 -93 1.530
BrOO Bromine dioxide 1 A' 1487 935 -552 1.590
ZnCN Zinc monocyanide 3 Π 212 131 -81 1.618
BrONO Bromine nitrite 2 A' 836 637 -199 1.313
BrONO Bromine nitrite 4 A' 391 288 -103 1.360
C60 Buckminsterfullerene 38 Hg 431 1491 1060 0.289
C60 Buckminsterfullerene 39 Hg 267 1433 1166 0.186
C60 Buckminsterfullerene 43 Hu 737 1482 745 0.497
C60 Buckminsterfullerene 44 Hu 694 1275 581 0.544
C60 Buckminsterfullerene 45 Hu 535 1151 616 0.465
HSO3 Hydroxysulfonyl radical 3 A 1296 1026 -270 1.264
HSO3 Hydroxysulfonyl radical 6 A 538 360 -179 1.497
ONONO Nitrosyl nitrite 2 A1 974 742 -232 1.313
ONONO Nitrosyl nitrite 3 A1 395 310 -85 1.275
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.308
ONONO Nitrosyl nitrite 8 B2 705 550 -154 1.281
ONONO Nitrosyl nitrite 9 B2 380 237 -143 1.603
SiH5+ Silane, protonated 1 A' 3694 4111 417 0.899