return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/CEP-121G
Calculated values were scaled by 0.976.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 175 -65 1.370
C4H10O Ethoxy ethane 20 A2 137 68 -69 2.018
C4H10O Ethoxy ethane 28 B1 126 91 -35 1.385
CH3COOH Acetic acid 11 A' 657 524 -133 1.253
CH3COOH Acetic acid 18 torsion A" 93 75 -18 1.248
CH3OH Methyl alcohol 12 torsion A" 200 341 141 0.586
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 774 -232 1.300
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 287 -95 1.330
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.328
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 240 -93 1.387
C2H6O2S Dimethyl sulfone 6 A1 1013 792 -221 1.279
C2H6O2S Dimethyl sulfone 7 A1 703 569 -134 1.236
C2H6O2S Dimethyl sulfone 8 A1 496 334 -162 1.485
C2H6O2S Dimethyl sulfone 9 A1 294 199 -95 1.475
C2H6O2S Dimethyl sulfone 13 A2 326 222 -104 1.466
C2H6O2S Dimethyl sulfone 19 B1 396 264 -132 1.500
C2H6O2S Dimethyl sulfone 20 B1 262 174 -88 1.508
C2H6O2S Dimethyl sulfone 27 B2 465 321 -144 1.450
C6H6 Benzene 7 B2g 995 748 -247 1.330
C6H6 Benzene 8 B2g 703 -1087 -1790 -0.647
C6H6 Benzene 19 E2u 975 584 -391 1.670
C6H6 Benzene 20 E2u 410 269 -141 1.527
C2H4 Ethylene 7 B2g 940 763 -176 1.231
C2H4+ Ethylene cation 4 torsion Au 84 -176 -261 -0.477
C2H2 Acetylene 4 Πg 612 322 -290 1.903
HCN+ hydrogen cyanide cation 1 Σ 3050 3852 802 0.792
HCN+ hydrogen cyanide cation 2 Σ 1800 2846 1046 0.632
HCN+ hydrogen cyanide cation 3 Π 760 1119 359 0.679
CH2I2 Diiodomethane 3 A1 704 459 -245 1.532
CH2I2 Diiodomethane 4 A1 285 118 -167 2.415
CH2I2 Diiodomethane 9 B2 738 564 -174 1.308
CS2 Carbon disulfide 3 Πu 397 291 -106 1.365
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 115 -60 1.516
CH3SCH3 Dimethyl sulfide 15 B1 183 146 -37 1.255
CH3SCH3+ dimethyl sulfide cation 15 B1 172 95 -77 1.809
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.233
SiCl3CH3 methyltrichlorosilane 4 A1 458 367 -91 1.247
C3F8 perfluoropropane 13 A2 276 207 -69 1.335
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 513 -119 1.231
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 183 -44 1.244
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.308
CH3COOCH3 methyl acetate 27 torsion A" 110 48 -62 2.275
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.278
C13H10 Fluorene 24 A2 977 670 -307 1.458
C13H10 Fluorene 25 A2 944 648 -296 1.457
C13H10 Fluorene 26 A2 868 628 -240 1.383
C13H10 Fluorene 27 A2 782 509 -273 1.537
C13H10 Fluorene 29 A2 566 118 -448 4.813
C13H10 Fluorene 30 A2 430 -245 -675 -1.754
C13H10 Fluorene 31 A2 270 -436 -706 -0.620
C13H10 Fluorene 32 A2 129 -1171 -1300 -0.110
C10H8 naphthalene 10 Au 970 669 -301 1.451
C10H8 naphthalene 11 Au 841 596 -245 1.410
C10H8 naphthalene 12 Au 581 157 -424 3.710
C10H8 naphthalene 13 Au 195 -915 -1110 -0.213
C10H8 naphthalene 14 B1g 943 663 -280 1.422
C10H8 naphthalene 15 B1g 717 536 -181 1.338
C10H8 naphthalene 16 B1g 386 214 -172 1.801
C10H8 naphthalene 25 B2g 980 708 -272 1.385
C10H8 naphthalene 26 B2g 876 571 -305 1.534
C10H8 naphthalene 27 B2g 770 -290 -1060 -2.656
C10H8 naphthalene 28 B2g 461 -1716 -2177 -0.269
C10H8 naphthalene 45 B3u 958 695 -263 1.378
C10H8 naphthalene 46 B3u 782 543 -239 1.439
C10H8 naphthalene 47 B3u 476 152 -324 3.140
C10H8 naphthalene 48 B3u 176 -371 -547 -0.474
C9H8 Indene 34 A" 943 735 -208 1.283
C9H8 Indene 35 A" 926 691 -235 1.340
C9H8 Indene 36 A" 917 660 -258 1.390
C9H8 Indene 37 A" 854 639 -215 1.337
C9H8 Indene 38 A" 766 576 -190 1.330
C9H8 Indene 39 A" 718 551 -167 1.303
C9H8 Indene 40 A" 690 337 -353 2.049
C9H8 Indene 41 A" 549 210 -339 2.613
C9H8 Indene 42 A" 415 187 -227 2.215
C9H8 Indene 43 A" 388 164 -223 2.361
C9H8 Indene 44 A" 206 64 -142 3.217
C9H8 Indene 45 A" 189 -963 -1152 -0.196
C6H4Cl2 1,2-dichlorobenzene 12 A2 975 702 -273 1.388
C6H4Cl2 1,2-dichlorobenzene 13 A2 850 664 -186 1.281
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 248 -447 2.799
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 112 -392 4.486
C6H4Cl2 1,2-dichlorobenzene 16 A2 152 -1112 -1264 -0.137
C6H4Cl2 1,2-dichlorobenzene 17 B1 940 688 -252 1.366
C6H4Cl2 1,2-dichlorobenzene 18 B1 748 583 -165 1.283
C6H4Cl2 1,2-dichlorobenzene 19 B1 435 248 -187 1.756
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 589 -362 1.615
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 274 -131 1.477
C6H4Cl2 1,4-dichlorobenzene 15 B2g 934 724 -210 1.290
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 246 -441 2.794
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1076 -1374 -0.277
C6H4Cl2 1,4-dichlorobenzene 28 B3u 819 598 -221 1.370
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 236 -249 2.053
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 87 -35 1.399
C6H4O2 parabenzoquinone 16 B2g 794 420 -374 1.890
C6H4O2 parabenzoquinone 17 B2g 241 -397 -638 -0.607
C6H4O2 parabenzoquinone 30 B3u 109 74 -34 1.460
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 107 -26 1.245
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.535
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.414
CH3CH2CH2CH3 Butane 35 Bu 964 2990 2026 0.322
CH2CHCHCH2 1,3-Butadiene 13 torsion Au 162 129 -33 1.253
CHCCH2CH3 1-Butyne 24 torsion A" 213 137 -76 1.555
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.941
CH2ClCHO chloroacetaldehyde 15 torsion A 27 70 43 0.388
CH2ClCHO chloroacetaldehyde 15 A" 59 124 65 0.474
C4H2O3 Maleic Anhydride 9 A2 959 761 -198 1.261
C4H2O3 Maleic Anhydride 10 A2 768 601 -167 1.278
C4H2O3 Maleic Anhydride 11 A2 275 168 -107 1.638
C5H12 Pentane 23 A2 131 90 -41 1.448
C3H2N2 Malononitrile 6 A1 167 131 -36 1.276
C4H5N Pyrrole 10 A2 864 632 -232 1.367
C4H5N Pyrrole 11 A2 692 519 -173 1.334
C4H5N Pyrrole 12 A2 614 -216 -830 -2.842
C4H5N Pyrrole 13 B1 827 668 -159 1.238
C4H4O Furan 9 A2 838 623 -215 1.346
C4H4O Furan 10 A2 728 580 -148 1.254
C4H4O Furan 11 A2 603 -270 -873 -2.236
C4H4O Furan 12 B1 863 697 -166 1.238
C4H4S Thiophene 9 A2 867 633 -234 1.369
C4H4S Thiophene 11 A2 567 149 -418 3.811
C4H4N2 Succinonitrile 17 Bg 387 299 -88 1.293
C5H5N Pyridine 12 A2 880 713 -167 1.235
C5H5N Pyridine 14 B1 1007 809 -198 1.245
C5H5N Pyridine 17 B1 700 480 -220 1.459
C5H5N Pyridine 18 B1 403 244 -160 1.656
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 133 -60 1.447
C2F4 Tetrafluoroethylene 7 B2g 508 412 -96 1.232
C3F6 hexafluoropropene 13 A' 289 235 -54 1.232
C3F6 hexafluoropropene 21 A" 60 31 -29 1.954
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
CO2 Carbon dioxide 3 Πu 667 540 -127 1.235
CH3NHCH3 Dimethylamine 24 torsion A" 257 208 -49 1.235
CH3NHCH3 Dimethylamine 24 torsion A" 257 208 -49 1.235
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 97 -47 1.479
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.270
C5H8 Cyclopentene 18 torsion A' 254 126 -128 2.021
C8H8 cubane 7 Eu 1151 898 -253 1.281
C8H8 cubane 8 Eu 617 300 -317 2.056
C6H12N2 Triethylenediamine 36 E" 322 208 -114 1.551
C4H4Se selenophene 9 A2 915 654 -261 1.400
C4H4Se selenophene 11 A2 535 222 -313 2.414
C3H3NO Isoxazole 15 A" 866 702 -164 1.233
CH2N4 1H-Tetrazole 12 A" 906 731 -175 1.239
C2H4O3 trioxolane124 21 B 193 140 -53 1.379
C4H4N2 Pyridazine 12 A2 751 374 -377 2.009
C4H4N2 Pyridazine 13 A2 421 -279 -700 -1.508
C4H4N2 1,3-Diazine 13 B1 980 781 -199 1.255
C4H4N2 Pyrazine 6 Au 960 692 -268 1.387
N3P3 1,3,5,2,4,6-Triazatriphosphorine 5 E' 1141 856 -285 1.333
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 425 -293 1.689
C6F6 hexafluorobenzene 7 B2g 719 181 -538 3.971
C6F6 hexafluorobenzene 8 B2g 205 -658 -863 -0.312
SiC silicon monocarbide 1 Σ 953 729 -225 1.309
HOCN cyanic acid 5 A' 460 372 -88 1.237
CH3CHFCH3 2-Fluoropropane 27 A" 243 193 -50 1.260
C4H6O2 2,3-Butanedione 21 torsion Bg 240 107 -133 2.243
CH(CN)3 tricyanomethane 12 E 149 120 -29 1.243
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 931 -460 1.495
OCS Carbonyl sulfide 3 Π 520 421 -99 1.235
C5H12 Propane, 2,2-dimethyl- 4 A2 198 156 -42 1.272
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 12 A' 687 556 -131 1.235
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 16 A" 984 730 -254 1.347
C2H3NO3 Oxamic acid 17 A" 815 611 -204 1.334
C2H3NO3 Oxamic acid 18 A" 745 572 -173 1.302
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.511
C3H6O Oxetane 7 A1 1018 807 -211 1.262
C3H6O Oxetane 18 B1 90 -86 -175 -1.049
C3H6O Oxetane 23 B2 1228 946 -282 1.298
C3O2 Carbon suboxide 7 Πu 61 96 35 0.638
ClCN chlorocyanogen 3 Π 378 305 -73 1.241
HCNO fulminic acid 5 torsion Π 224 -336 -560 -0.667
C6H4F2 1,4-difluorobenzene 7 Au 945 708 -237 1.336
C6H4F2 1,4-difluorobenzene 15 B2g 928 719 -209 1.291
C6H4F2 1,4-difluorobenzene 16 B2g 692 357 -335 1.940
C6H4F2 1,4-difluorobenzene 18 B2g 374 -490 -864 -0.764
CH3OC2H5 Ethane, methoxy- 29 A" 248 186 -62 1.334
CH3OC2H5 Ethane, methoxy- 30 A" 115 90 -25 1.278
C6H4Cl2 1,3-dichlorobenzene 12 A2 892 641 -251 1.391
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 268 -264 1.987
C6H4Cl2 1,3-dichlorobenzene 15 B1 964 714 -250 1.351
C6H4Cl2 1,3-dichlorobenzene 16 B1 867 666 -201 1.303
C6H4Cl2 1,3-dichlorobenzene 17 B1 773 585 -188 1.321
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 278 -394 2.418
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 146 -287 2.970
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -1026 -1201 -0.170
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 673 -2406 4.578
C5H8 1,4-Pentadiene 16 A 137 275 138 0.498
C5H8 1,4-Pentadiene 17 torsion A 102 78 -24 1.312
C5H8 1,4-Pentadiene 17 torsion A 102 78 -24 1.312
HCCBr bromoacetylene 4 Π 618 432 -186 1.432
HCCBr bromoacetylene 5 Π 295 -309 -604 -0.955
HCCCl Chloroacetylene 4 Π 604 476 -128 1.270
HCCCl Chloroacetylene 5 Π 326 -271 -597 -1.204
P(CH3)3 trimethylphosphine 22 E 259 158 -101 1.636
C5H6S Thiophene, 3-methyl- 24 A" 874 674 -200 1.297
C5H6S Thiophene, 3-methyl- 25 A" 762 590 -172 1.292
C5H6S Thiophene, 3-methyl- 26 A" 685 549 -136 1.249
C5H6S Thiophene, 3-methyl- 27 A" 594 366 -228 1.624
C5H6S Thiophene, 3-methyl- 28 A" 464 199 -265 2.335
C5H6S Thiophene, 3-methyl- 29 A" 238 102 -136 2.335
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
CH3SSCH3 Disulfide, dimethyl 11 A 240 194 -46 1.239
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 74 -43 1.588
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.264
C6H6 Benzvalene 6 A1 1367 1110 -257 1.231
C6H6 Benzvalene 10 A1 996 755 -241 1.319
CH3PHCH3 dimethylphosphine 24 A" 184 125 -59 1.475
C2F2 difluoroacetylene 4 Πg 270 196 -74 1.374
CH2CHCH2F Allyl Fluoride 21 torsion A" 164 125 -39 1.316
C6H8 (E)-hexa-1,3,5-triene 22 Bg 872 703 -169 1.240
C6H8 (E)-hexa-1,3,5-triene 24 Bg 217 152 -65 1.425
H2CS- thioformaldehyde anion 4 B1 450 132 -318 3.406
CH2CHSH Ethenethiol 13 A" 972 774 -198 1.256
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 234 -103 1.442
CH3SiH3 methyl silane 6 torsion A2 187 148 -39 1.262
C4H4 cyclobutadiene 11 B2g 531 324 -207 1.638
GeO2 Germanium dioxide 3 Πu 196 153 -43 1.282
LiOH lithium hydroxide 3 Π 257 487 231 0.527
SiF2 Silicon difluoride 2 A1 345 277 -68 1.247
SiF2 Silicon difluoride 3 B2 870 698 -172 1.247
SiF2 Silicon difluoride 2 A1 278 210 -69 1.327
SiF2+ Silicon difluoride cation 2 A1 350 235 -115 1.489
GeH3CH3 methyl germane 6 A2 157 124 -33 1.268
FCN Cyanogen fluoride 3 Π 451 363 -88 1.242
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 288 -168 1.582
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 80 -91 2.150
CCl2 dichloromethylene 3 B2 758 610 -148 1.242
CFCl chlorofluoromethylene 1 A' 1154 938 -216 1.230
CFCl2 dichlorofluoromethyl radical 2 A' 747 573 -174 1.303
FCO Carbonyl fluoride 1 A' 1862 2554 692 0.729
FCO Carbonyl fluoride 2 A' 1026 799 -227 1.284
FCO Carbonyl fluoride 3 A' 628 509 -119 1.233
FCO+ Carbonyl fluoride cation 3 Π 650 461 -189 1.409
C6H5O phenoxy radical 18 B1 635 501 -134 1.268
C6H5O phenoxy radical 19 B1 472 194 -278 2.431
C2H Ethynyl radical 3 torsion Π 372 790 418 0.471
CH3OO methylperoxy radical 12 torsion A" 170 118 -52 1.438
CF2 Difluoromethylene 3 B2 1114 905 -209 1.231
CH3 Methyl radical 2 torsion A2" 606 481 -126 1.262
CNN Diazocarbene 3 Π 396 307 -89 1.291
SF6 Sulfur Hexafluoride 6 T2u 347 205 -142 1.692
CH2OH Hydroxymethyl radical 8 torsion A 482 729 247 0.661
CH2OH Hydroxymethyl radical 9 torsion A 234 440 206 0.531
HCO Formyl radical 1 A' 2434 3357 922 0.725
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 855 -281 1.328
C6H8 (Z)-hexa-1,3,5-triene 15 A2 920 746 -174 1.232
C6H8 (Z)-hexa-1,3,5-triene 17 A2 709 464 -245 1.526
C6H8 (Z)-hexa-1,3,5-triene 18 A2 331 145 -186 2.278
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 45 -219 5.820
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 80 -278 4.458
HCCN cyanomethylene 2 Σ 1735 1289 -446 1.346
HCCN cyanomethylene 5 Π 129 -534 -663 -0.242
ClNO Nitrosyl chloride 2 A' 596 473 -123 1.260
ClNO Nitrosyl chloride 3 A' 332 267 -65 1.241
SO2F2 Sulfuryl fluoride 1 A1 1269 989 -280 1.283
SO2F2 Sulfuryl fluoride 2 A1 848 566 -282 1.498
SO2F2 Sulfuryl fluoride 3 A1 544 340 -204 1.600
SO2F2 Sulfuryl fluoride 4 A1 385 203 -182 1.899
SO2F2 Sulfuryl fluoride 5 A2 388 211 -177 1.839
SO2F2 Sulfuryl fluoride 6 B1 885 582 -303 1.522
SO2F2 Sulfuryl fluoride 7 B1 539 313 -226 1.723
SO2F2 Sulfuryl fluoride 8 B2 1502 1129 -373 1.330
SO2F2 Sulfuryl fluoride 9 B2 553 325 -228 1.700
HNCS Isothiocyanic acid 6 A" 539 400 -139 1.346
CH3SO2NH2 methanesulfonamide 11 A' 689 551 -138 1.250
CH3SO2NH2 methanesulfonamide 12 A' 533 355 -178 1.502
CH3SO2NH2 methanesulfonamide 13 A' 493 319 -174 1.543
CH3SO2NH2 methanesulfonamide 14 A' 318 214 -104 1.487
CH3SO2NH2 methanesulfonamide 21 A" 429 292 -137 1.469
C6H6 Trimethylenecycopropane 9 A2" 885 686 -199 1.290
C6H6 Trimethylenecycopropane 10 A2" 212 146 -66 1.451
C6H6 Trimethylenecycopropane 20 E" 340 -121 -461 -2.815
CHCl2 dichloromethyl radical 4 A' 190 276 86 0.687
CF Fluoromethylidyne 1 Σ 1286 1028 -258 1.251
C4H6 Methylenecyclopropane 17 B1 360 234 -126 1.539
CH2Cl chloromethyl radical 4 B1 402 -266 -668 -1.512
HNC+ hydrogen isocyanide cation 3 Π 578 850 273 0.679
TeO2 Tellurium Dioxide 1 A1 823 236 -587 3.489
SeO2 Selenium dioxide 2 A1 373 296 -77 1.259
SO2 Sulfur dioxide 1 A1 1151 920 -231 1.251
SO2 Sulfur dioxide 2 A1 518 378 -140 1.370
SO3 Sulfur trioxide 1 A1' 1065 832 -233 1.279
SO3 Sulfur trioxide 2 A2" 498 288 -210 1.731
SO3 Sulfur trioxide 4 E' 530 344 -186 1.541
HClO4 perchloric acid 2 A' 1307 963 -344 1.357
HClO4 perchloric acid 3 A' 1180 722 -458 1.634
HClO4 perchloric acid 4 A' 1038 666 -372 1.558
HClO4 perchloric acid 5 A' 711 428 -283 1.663
HClO4 perchloric acid 6 A' 569 329 -240 1.732
HClO4 perchloric acid 7 A' 548 282 -266 1.944
HClO4 perchloric acid 8 A' 405 213 -192 1.898
HClO4 perchloric acid 9 A" 1242 701 -541 1.772
HClO4 perchloric acid 10 A" 576 335 -241 1.721
HClO4 perchloric acid 11 A" 408 228 -180 1.788
HClO4 perchloric acid 12 A" 191 122 -69 1.572
ClFO3 Perchloryl fluoride 1 A1 1061 838 -223 1.267
ClFO3 Perchloryl fluoride 2 A1 715 344 -371 2.076
ClFO3 Perchloryl fluoride 3 A1 549 152 -397 3.602
ClFO3 Perchloryl fluoride 4 E 1315 792 -523 1.661
ClFO3 Perchloryl fluoride 5 E 589 324 -265 1.818
ClFO3 Perchloryl fluoride 6 E 405 155 -250 2.618
SiO2 silicon dioxide 3 Πu 273 204 -68 1.334
BF3+ boron trifluoride cation 5 B2 1791 2683 893 0.667
PF5 Phosphorus pentafluoride 1 A1' 816 586 -230 1.393
PF5 Phosphorus pentafluoride 4 A2" 575 412 -163 1.397
PF5 Phosphorus pentafluoride 5 E' 1024 806 -218 1.271
PF5 Phosphorus pentafluoride 6 E' 533 378 -155 1.408
PF5 Phosphorus pentafluoride 7 torsion E' 174 119 -55 1.466
PF5 Phosphorus pentafluoride 8 E" 520 359 -161 1.450
NH3 Ammonia 2 torsion A1 950 760 -190 1.250
H2SO4 Sulfuric acid 3 A 1136 905 -231 1.255
H2SO4 Sulfuric acid 4 A 831 561 -270 1.482
H2SO4 Sulfuric acid 5 A 548 351 -197 1.562
H2SO4 Sulfuric acid 6 A 422 338 -84 1.249
H2SO4 Sulfuric acid 7 A 379 237 -142 1.597
H2SO4 Sulfuric acid 8 A 224 170 -54 1.317
H2SO4 Sulfuric acid 10 B 1452 1134 -318 1.281
H2SO4 Sulfuric acid 12 B 882 599 -283 1.473
H2SO4 Sulfuric acid 13 B 558 332 -226 1.680
H2SO4 Sulfuric acid 14 B 506 318 -188 1.591
H2SO4 Sulfuric acid 15 torsion B 288 215 -72 1.336
H2SO4 Sulfuric acid 15 torsion B 288 215 -72 1.336
SOCl2 thionyl chloride 2 A' 492 309 -183 1.591
SOCl2 thionyl chloride 3 A' 344 220 -124 1.565
SOCl2 thionyl chloride 4 A' 194 93 -101 2.077
SOCl2 thionyl chloride 5 A" 455 300 -155 1.517
SOCl2 thionyl chloride 6 A" 284 183 -101 1.552
PCl3 Phosphorus trichloride 1 A1 504 405 -99 1.245
PCl3 Phosphorus trichloride 2 A1 252 193 -59 1.304
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.439
H2O2 Hydrogen peroxide 4 torsion A 371 102 -269 3.649
N2 Nitrogen diatomic 1 Σg 2330 1758 -571 1.325
N2 Nitrogen diatomic 1 Σg 1733 1125 -608 1.540
KBr Potassium Bromide 1 Σ 211 172 -40 1.230
O2 Oxygen diatomic 1 Σg 1556 1023 -533 1.521
O2+ diatomic oxygen cation 1 Σg 1873 670 -1203 2.797
Cl2 Chlorine diatomic 1 Σg 554 437 -118 1.269
HNO2 Nitrous acid 2 A' 1700 1354 -346 1.255
HN3 hydrogen azide 6 A" 607 429 -178 1.414
MgF2 Magnesium fluoride 3 Πu 165 123 -42 1.344
F2O Difluorine monoxide 2 A1 461 372 -89 1.239
F2SO Thionyl Fluoride 2 A' 808 557 -251 1.452
F2SO Thionyl Fluoride 3 A' 530 339 -191 1.564
F2SO Thionyl Fluoride 4 A' 378 183 -195 2.061
F2SO Thionyl Fluoride 5 A" 747 515 -232 1.450
F2SO Thionyl Fluoride 6 A" 393 255 -137 1.538
FOOF Perfluoroperoxide 1 A 1210 782 -428 1.547
NF3 Nitrogen trifluoride 2 A1 647 524 -123 1.234
NF3 Nitrogen trifluoride 4 E 492 387 -105 1.271
PF3 Phosphorus trifluoride 1 A1 892 711 -181 1.255
PF3 Phosphorus trifluoride 2 A1 487 340 -147 1.431
PF3 Phosphorus trifluoride 3 E 860 698 -162 1.232
PF3 Phosphorus trifluoride 4 E 344 249 -95 1.381
SF4 Sulfur tetrafluoride 1 A1 892 654 -238 1.364
SF4 Sulfur tetrafluoride 3 A1 532 348 -184 1.528
SF4 Sulfur tetrafluoride 4 A1 228 79 -149 2.881
SF4 Sulfur tetrafluoride 5 A2 412 330 -82 1.250
SF4 Sulfur tetrafluoride 6 B1 865 663 -201 1.304
SF4 Sulfur tetrafluoride 7 B1 353 251 -102 1.404
SF4 Sulfur tetrafluoride 9 B2 475 357 -118 1.330
SiF4 Silicon tetrafluoride 1 A1 800 623 -177 1.285
SiF4 Silicon tetrafluoride 2 E 268 202 -66 1.326
SiF4 Silicon tetrafluoride 4 T2 389 308 -81 1.263
IF5 pentafluoroiodine 1 A1 710 545 -165 1.302
IF5 pentafluoroiodine 3 A1 318 253 -65 1.258
IF5 pentafluoroiodine 4 B1 276 213 -63 1.296
IF5 pentafluoroiodine 9 E 189 152 -37 1.246
SeF6 Selenium hexafluoride 1 A1g 707 515 -192 1.372
SeF6 Selenium hexafluoride 2 Eg 659 535 -124 1.231
SeF6 Selenium hexafluoride 3 T1u 780 622 -158 1.254
SeF6 Selenium hexafluoride 4 T1u 437 309 -128 1.412
SeF6 Selenium hexafluoride 5 T2g 405 284 -121 1.424
SeF6 Selenium hexafluoride 6 T2u 264 189 -75 1.396
AsF3 Arsenic trifluoride 2 A1 337 271 -66 1.245
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.240
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.240
AsF5 Arsenic pentafluoride 1 A1' 734 573 -161 1.281
AsF5 Arsenic pentafluoride 6 E' 372 299 -73 1.244
AsF5 Arsenic pentafluoride 8 E" 386 310 -76 1.246
BrF3 Bromine trifluoride 1 A1 675 544 -131 1.242
BrF3 Bromine trifluoride 2 A1 552 439 -113 1.257
BrF3 Bromine trifluoride 3 A1 242 158 -84 1.533
BrF3 Bromine trifluoride 4 B1 242 192 -50 1.264
BrF3 Bromine trifluoride 6 B2 350 261 -89 1.342
HSO3F Fluorosulfonic acid 2 A 1486 1141 -345 1.302
HSO3F Fluorosulfonic acid 5 A 896 605 -291 1.482
HSO3F Fluorosulfonic acid 6 A 823 539 -284 1.526
HSO3F Fluorosulfonic acid 7 A 562 353 -209 1.591
HSO3F Fluorosulfonic acid 8 A 551 325 -226 1.693
HSO3F Fluorosulfonic acid 9 A 518 315 -203 1.645
HSO3F Fluorosulfonic acid 10 A 409 270 -139 1.512
HSO3F Fluorosulfonic acid 11 A 390 210 -180 1.858
HSO3F Fluorosulfonic acid 12 A 266 114 -152 2.333
FNO Nitrosyl fluoride 2 A' 766 620 -146 1.236
FNO Nitrosyl fluoride 3 A' 520 401 -119 1.296
FNO3 Fluorine nitrate 5 A' 633 443 -190 1.429
FNO3 Fluorine nitrate 6 A' 455 287 -168 1.583
FNO3 Fluorine nitrate 7 A' 303 203 -100 1.496
FNO3 Fluorine nitrate 8 A" 709 549 -160 1.291
FNO3 Fluorine nitrate 9 torsion A" 152 102 -50 1.493
BrF5 bromine pentafluoride 1 A1 683 489 -194 1.396
BrF5 bromine pentafluoride 2 A1 587 403 -184 1.457
BrF5 bromine pentafluoride 3 A1 369 246 -123 1.497
BrF5 bromine pentafluoride 4 B1 312 215 -97 1.449
BrF5 bromine pentafluoride 5 B2 535 404 -131 1.325
BrF5 bromine pentafluoride 8 E 415 274 -141 1.516
BrF5 bromine pentafluoride 9 E 237 170 -67 1.396
CaBr2 Calcium dibromide 3 Πu 72 52 -20 1.378
PBr3 Phosphorus tribromide 2 A1 162 129 -33 1.256
PBr3 Phosphorus tribromide 4 E 116 91 -25 1.273
ClF3 Chlorine trifluoride 2 A1 529 313 -216 1.692
ClF3 Chlorine trifluoride 3 A1 328 116 -212 2.818
ClF3 Chlorine trifluoride 4 B1 328 196 -132 1.673
ClF3 Chlorine trifluoride 6 B2 442 248 -194 1.779
HOCl+ hypochlorous acid cation 3 A' 830 485 -346 1.713
Cl2O Dichlorine monoxide 1 A1 639 506 -133 1.263
Cl2O Dichlorine monoxide 2 A1 296 237 -59 1.249
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.453
SO2Cl2 Sulfuryl chloride 3 A1 408 209 -199 1.949
SO2Cl2 Sulfuryl chloride 4 A1 218 110 -108 1.990
SO2Cl2 Sulfuryl chloride 5 A2 282 158 -124 1.785
SO2Cl2 Sulfuryl chloride 6 B1 586 375 -211 1.564
SO2Cl2 Sulfuryl chloride 7 B1 388 207 -181 1.877
SO2Cl2 Sulfuryl chloride 8 B2 1434 1138 -296 1.260
SO2Cl2 Sulfuryl chloride 9 B2 362 211 -151 1.713
CaBr Calcium monobromide 1 Σ 284 220 -63 1.287
N2O Nitrous oxide 2 Σ 1285 1029 -256 1.249
N2O Nitrous oxide 3 Π 589 372 -217 1.584
ClSSCl Disulfur dichloride 1 A 546 403 -143 1.355
ClSSCl Disulfur dichloride 3 A 202 148 -54 1.368
ClSSCl Disulfur dichloride 4 torsion A 95 71 -24 1.331
ClSSCl Disulfur dichloride 6 B 244 177 -67 1.375
SiHCl3 Trichlorosilane 2 A1 499 404 -95 1.236
SiHCl3 Trichlorosilane 3 A1 254 206 -48 1.231
SiHCl3 Trichlorosilane 6 E 176 142 -34 1.242
NCl3 nitrogen trichloride 3 E 642 521 -121 1.233
NCl3 nitrogen trichloride 4 E 257 208 -49 1.235
Cl3PO Phosphoryl chloride 2 A1 481 345 -136 1.394
Cl3PO Phosphoryl chloride 3 A1 266 189 -77 1.408
Cl3PO Phosphoryl chloride 4 E 590 439 -151 1.343
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.382
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.463
SiCl4 Silane, tetrachloro- 1 A1 424 334 -90 1.271
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.282
SiCl4 Silane, tetrachloro- 4 T2 221 179 -42 1.233
PCl5 Phosphorus pentachloride 1 A1' 394 293 -101 1.343
PCl5 Phosphorus pentachloride 3 A2" 465 372 -93 1.250
PCl5 Phosphorus pentachloride 4 A2" 299 224 -75 1.334
PCl5 Phosphorus pentachloride 5 E' 592 446 -146 1.327
PCl5 Phosphorus pentachloride 6 E' 273 194 -79 1.409
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.631
PCl5 Phosphorus pentachloride 8 E" 282 190 -92 1.481
O3 Ozone 3 B2 1042 3020 1977 0.345
GeCl4 Germanium Tetrachloride 1 A1 396 318 -78 1.246
GeCl4 Germanium Tetrachloride 2 E 134 107 -27 1.247
OClO- Chlorine dioxide anion 1 A1 790 605 -185 1.305
OClO- Chlorine dioxide anion 2 A1 418 258 -160 1.617
OClO Chlorine dioxide 1 A1 946 767 -179 1.234
OClO Chlorine dioxide 2 A1 448 320 -128 1.401
OClO Chlorine dioxide 3 B2 1110 623 -487 1.782
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.236
SiO Silicon monoxide 1 Σ 1230 954 -275 1.288
NO Nitric oxide 1 Σ 1876 4405 2529 0.426
NO+ nitric oxide cation 1 Σ 2344 1546 -798 1.516
NO2 Nitrogen dioxide 3 B2 1618 2419 801 0.669
NO2+ Nitrogen dioxide cation 1 Σg 1397 1133 -264 1.233
NO2+ Nitrogen dioxide cation 3 Πu 639 417 -222 1.532
NHF2 difluoramine 4 A' 500 406 -94 1.231
S8 Octasulfur 1 A1 475 371 -104 1.282
S8 Octasulfur 2 A1 218 160 -58 1.366
S8 Octasulfur 4 B2 243 188 -55 1.293
S8 Octasulfur 5 E1 471 370 -101 1.272
S8 Octasulfur 6 E1 191 146 -45 1.306
S8 Octasulfur 7 E2 475 384 -91 1.236
S8 Octasulfur 8 E2 152 116 -36 1.309
S8 Octasulfur 11 E3 248 186 -62 1.333
N2O4 Dinitrogen tetroxide 3 Ag 265 186 -79 1.422
N2O4 Dinitrogen tetroxide 7 B2g 657 507 -150 1.296
N2O4 Dinitrogen tetroxide 9 B2u 265 125 -140 2.121
N2O4 Dinitrogen tetroxide 11 B3g 480 354 -126 1.356
N2O4 Dinitrogen tetroxide 12 B3u 425 329 -96 1.293
N2O3 Dinitrogen trioxide 5 A' 627 444 -183 1.412
N2O3 Dinitrogen trioxide 7 A' 205 87 -118 2.350
N2O3 Dinitrogen trioxide 8 A" 414 335 -79 1.235
N2O3 Dinitrogen trioxide 9 torsion A" 63 177 114 0.357
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.273
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.383
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
SF5 Sulfur pentafluoride 3 A1 554 312 -242 1.777
SF5 Sulfur pentafluoride 8 E 525 362 -163 1.450
SF5 Sulfur pentafluoride 9 E 387 246 -141 1.572
C3O Tricarbon monoxide 5 Π 109 193 84 0.566
SiF silicon monofluoride 1 Σ 848 673 -174 1.259
NS Mononitrogen monosulfide 1 Σ 1204 718 -486 1.677
NaO2 Sodium superoxide 1 A1 1094 840 -254 1.303
VO Vanadium monoxide 1 Σ 1002 2391 1390 0.419
SiC2 Silicon dicarbide 3 B2 196 -348 -544 -0.564
C3 carbon trimer 3 Πu 63 225 162 0.282
LiO2 Lithium dioxide 1 A1 1094 842 -252 1.299
LiO2 Lithium dioxide 3 B2 509 853 344 0.597
TiO Titanium monoxide 1 Σ 1000 1450 450 0.690
MgOH magnesium hydroxide 3 torsion Π 188 430 242 0.438
PO2 Phosphorus dioxide 3 B2 1328 2885 1558 0.460
CaOH Calcium monohydroxide 3 Π 353 619 266 0.571
C4 Carbon tetramer 4 Πg 323 -206 -529 -1.564
P2 Phosphorus diatomic 1 Σg 775 519 -256 1.494
P4 Phosphorus tetramer 1 A1 601 444 -156 1.352
P4 Phosphorus tetramer 2 E 361 259 -102 1.392
P4 Phosphorus tetramer 3 T2 467 335 -132 1.392
AsP Arsenic monophosphide 1 Σ 600 406 -194 1.479
CP Carbon monophosphide 1 Σ 1226 924 -302 1.326
S3- Sulfur trimer anion 3 B2 594 -866 -1460 -0.686
S3 Sulfur trimer 1 A1 581 466 -115 1.246
S3 Sulfur trimer 2 A1 281 209 -72 1.344
Si2 Silicon diatomic 1 Σg 507 408 -99 1.244
BrNO Nitrosyl bromide 3 A' 267 216 -51 1.234
ClNO2 Nitryl chloride 3 A1 364 290 -74 1.257
Fe(CO)5 Iron pentacarbonyl 10 E' 2013 2427 413 0.830
Fe(CO)5 Iron pentacarbonyl 11 E' 645 968 323 0.667
Fe(CO)5 Iron pentacarbonyl 14 E' 105 160 55 0.656
H2S2 Disulfane 4 torsion A 417 326 -91 1.279
SeF4 Selenium tetrafluoride 1 A1 747 591 -156 1.263
SeF4 Selenium tetrafluoride 3 A1 361 274 -87 1.317
SeF4 Selenium tetrafluoride 4 A1 156 94 -62 1.663
SeF4 Selenium tetrafluoride 6 B1 733 593 -140 1.236
SeF4 Selenium tetrafluoride 7 B1 250 198 -52 1.263
SeF4 Selenium tetrafluoride 9 B2 409 313 -96 1.308
SiHF3 trifluorosilane 2 A1 858 694 -164 1.237
SiHF3 trifluorosilane 3 A1 425 340 -85 1.251
SiHF3 trifluorosilane 6 E 306 239 -67 1.279
F3PO Phosphoryl fluoride 2 A1 873 638 -235 1.369
F3PO Phosphoryl fluoride 3 A1 472 338 -134 1.398
F3PO Phosphoryl fluoride 4 E 991 748 -243 1.325
F3PO Phosphoryl fluoride 5 E 482 324 -158 1.487
F3PO Phosphoryl fluoride 6 E 336 225 -111 1.494
AlFCl2 Aluminum dichloride fluoride 2 A1 450 365 -85 1.234
SiH3F monofluorosilane 3 A1 872 708 -164 1.232
ND3 Ammonia-d3 2 A1 748 580 -168 1.290
SiCl2 Dichlorosilylene 1 A1 522 423 -98 1.232
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.312
AlCl Aluminum monochloride 1 Σ 478 376 -102 1.271
FSSF Difluorodisulfane 2 A 615 433 -182 1.420
FSSF Difluorodisulfane 3 A 301 196 -105 1.536
FSSF Difluorodisulfane 4 torsion A 183 131 -52 1.393
FSSF Difluorodisulfane 6 B 320 229 -91 1.396
XeF2 Xenon difluoride 1 Σg 517 393 -123 1.314
XeF2 Xenon difluoride 3 Πu 213 172 -41 1.237
XeF4 Xenon tetrafluoride 1 A1g 554 304 -251 1.825
XeF4 Xenon tetrafluoride 2 A2u 291 186 -105 1.564
XeF4 Xenon tetrafluoride 3 B1g 524 293 -231 1.788
XeF4 Xenon tetrafluoride 4 B2g 218 136 -82 1.606
XeF4 Xenon tetrafluoride 5 B2u 216 116 -100 1.869
XeF4 Xenon tetrafluoride 7 Eu 161 131 -30 1.231
BF Boron monofluoride 1 Σ 1379 1093 -285 1.261
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1101 -422 1.384
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 489 -114 1.233
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 292 -72 1.247
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
SiH2D2 silane-d2 6 B1 2183 1555 -628 1.404
SiH2D2 silane-d2 8 B2 1601 2151 550 0.744
SF5Cl sulfur chloropentafluoride 1 A1 851 652 -199 1.306
SF5Cl sulfur chloropentafluoride 2 A1 705 502 -203 1.404
SF5Cl sulfur chloropentafluoride 3 A1 603 394 -208 1.529
SF5Cl sulfur chloropentafluoride 4 A1 404 277 -127 1.456
SF5Cl sulfur chloropentafluoride 5 B1 504 298 -206 1.694
SF5Cl sulfur chloropentafluoride 6 B2 622 487 -135 1.276
SF5Cl sulfur chloropentafluoride 8 E 909 731 -178 1.244
SF5Cl sulfur chloropentafluoride 9 E 592 342 -250 1.732
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.678
SF5Cl sulfur chloropentafluoride 11 E 273 166 -107 1.647
SF2 sulfur difluoride 1 A1 839 681 -157 1.231
SF2 sulfur difluoride 2 A1 355 244 -111 1.455
HPO Hydrogen phosphorus oxide 2 A' 1188 909 -279 1.307
HPO Hydrogen phosphorus oxide 3 A' 986 783 -202 1.258
SiH2F2 difluorosilane 3 A1 870 704 -165 1.235
SiH2F2 difluorosilane 4 A1 323 251 -71 1.284
SO Sulfur monoxide 1 Σ 1054 576 -479 1.831
HSSSH trisulfane 5 A' 240 159 -81 1.507
PF2 Phosphorus difluoride 2 A1 366 264 -102 1.387
PF2 Phosphorus difluoride 3 B2 848 687 -161 1.234
PF2+ Phosphorus difluoride cation 1 A1 1012 784 -229 1.292
PF2+ Phosphorus difluoride cation 3 B2 1049 792 -257 1.324
HOClO Chlorous acid 4 A 592 309 -282 1.912
HSiCl Chlorosilylene 3 A' 523 420 -103 1.245
SiCl Clorosilylidyne 1 Σ 531 420 -111 1.266
H3O+ hydronium cation 2 A1 954 485 -470 1.968
SBr2 Sulfur dibromide 1 A1 405 321 -84 1.261
HNO Nitrosyl hydride 3 A' 1501 1176 -324 1.276
PO Phosphorus monoxide 1 Σ 1220 4978 3757 0.245
SeCl2 Selenium Dichloride 2 A1 153 123 -30 1.241
ClONO2 Chlorine nitrate 5 A' 563 410 -153 1.374
ClONO2 Chlorine nitrate 6 A' 434 276 -158 1.571
ClONO2 Chlorine nitrate 7 A' 273 191 -82 1.429
ClONO2 Chlorine nitrate 8 A" 711 574 -137 1.239
ClONO2 Chlorine nitrate 9 torsion A" 124 96 -27 1.283
SiBr Silicon monobromide 1 Σ 421 342 -80 1.233
SiF3 Silicon trifluoride radical 1 A1 835 675 -160 1.236
SiF3 Silicon trifluoride radical 2 A1 406 322 -84 1.259
SiF3 Silicon trifluoride radical 4 E 290 223 -67 1.301
GeF Germanium monofluoride 1 Σ 809 570 -239 1.418
ClO Monochlorine monoxide 1 Σ 843 1252 410 0.673
SCN thiocyanato radical 1 Σ 1942 2830 888 0.686
PF phosphorus monofluoride 1 Σ 838 680 -158 1.232
PF+ phosphorus monofluoride cation 1 Σ 1043 806 -237 1.294
C5H6N+ Pyridinium 19 B1 667 488 -179 1.366
ClOO chloroperoxy radical 1 A' 1443 3033 1590 0.476
ClOO chloroperoxy radical 2 A' 414 1075 661 0.385
ClOO chloroperoxy radical 3 A' 201 439 238 0.459
PN Phosphorus mononitride 1 Σ 1323 797 -526 1.661
CH2CS Thioketene 6 B1 414 286 -128 1.446
B4H10 Tetraborane(10) 11 A1 785 537 -248 1.461
B4H10 Tetraborane(10) 12 A1 559 233 -326 2.404
B4H10 Tetraborane(10) 19 A2 662 416 -246 1.592
FSN Thiazyl fluoride 2 A' 640 422 -218 1.515
FSN Thiazyl fluoride 3 A' 366 186 -180 1.968
BH3PH3 borane phosphine 5 A1 572 400 -172 1.429
BH3PH3 borane phosphine 12 E 447 358 -89 1.250
B2H6 Diborane 11 B2g 860 626 -234 1.373
B5H9 pentaborane9 13 B1 240 622 382 0.386
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 425 -175 1.412
B5H9 pentaborane9 22 E 1409 1075 -334 1.310
CaS Calcium sulfide 1 Σ 459 350 -109 1.312
BCl boron monochloride 1 Σ 829 673 -157 1.233
GeO Germanium monoxide 1 Σ 977 794 -183 1.230
SSO Disulfur monoxide 3 A' 380 296 -84 1.283
OBrO Bromine dioxide radical 3 B2 849 541 -308 1.569
OPCl Phosphorus oxychloride 1 A' 1263 912 -351 1.385
OPCl Phosphorus oxychloride 3 A' 492 221 -271 2.230
BrOBr Bromine oxide 1 A1 533 419 -114 1.273
H3AlO3 Aluminum hydroxide 8 E' 655 424 -231 1.544
AlBr Aluminum monobromide 1 Σ 375 301 -74 1.247
SeBr2 Selenium dibromide 2 A1 105 85 -20 1.234
S2 Sulfur diatomic 1 Σg 720 503 -217 1.431
S2N2 Disulfur dinitride 1 Ag 913 528 -385 1.728
S2N2 Disulfur dinitride 2 Ag 632 385 -247 1.641
S2N2 Disulfur dinitride 4 B2u 790 30708 29918 0.026
S2N2 Disulfur dinitride 5 B3g 898 641 -257 1.400
H2OH2O water dimer 7 A' 143 217 74 0.660
H2OH2O water dimer 8 A' 103 201 98 0.511
H2OH2O water dimer 10 A" 523 778 255 0.672
H2OH2O water dimer 11 A" 108 188 80 0.574
H2OH2O water dimer 12 A" 88 138 50 0.636
F3- trifluoride anion 1 Σg 461 359 -102 1.284
H2POH Phosphinous acid 6 A' 797 642 -155 1.241
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
AsN Arsenic mononitride 1 Σ 1058 567 -491 1.865
H2NN Isodiazene 5 B2 2805 3234 429 0.867
Mg2 Magnesium diatomic 1 Σg 48 17 -30 2.742
SF3 Sulfur trifluoride 5 A" 682 987 305 0.691
CHFCl Chlorofluoromethyl radical 6 A 540 353 -187 1.530
ClS2 Sulfur chloride 1 A' 662 1081 419 0.612
BrONO2 Bromine nitrate 5 A' 564 416 -148 1.355
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
NH2NN+ hydrazoic acid, protonated 5 A' 530 407 -123 1.302
NH2NN+ hydrazoic acid, protonated 6 A' 489 250 -239 1.953
H2CNCN cyanamide, methylene 3 A' 2208 2980 772 0.741
HSiF fluorosilylene 3 A' 838 679 -159 1.235
ClSO Sulfur chloride oxide 1 A' 1163 840 -323 1.385
H2COO Dioxymethyl radical 6 A' 908 645 -263 1.408
NNS Nitrogen sulfide 1 Σ 2048 1411 -637 1.451
SNO Nitrogen oxide sulfide 3 A' 792 496 -296 1.596
ONNO NO dimer 1 A1 1868 1340 -528 1.394
ONNO NO dimer 2 A1 239 382 142 0.627
ONNO NO dimer 3 A1 135 216 82 0.622
ONNO NO dimer 4 torsion A2 117 235 118 0.498
INO Nitrosyl iodide 2 A' 216 411 195 0.526
INO Nitrosyl iodide 3 A' 470 181 -289 2.603
SSCl2 Thiothionyl chloride 2 A' 403 251 -152 1.608
SSCl2 Thiothionyl chloride 5 A" 377 226 -151 1.670
AlNC Aluminum isocyanide 3 Π 100 206 106 0.485
SFCl Sulfur chloride fluoride 2 A' 552 437 -115 1.264
SFCl Sulfur chloride fluoride 3 A' 277 196 -81 1.413
ClONO chlorine nitrite 4 A' 406 252 -154 1.614
ClONO chlorine nitrite 5 A' 270 174 -96 1.551
BrOO Bromine dioxide 1 A' 1487 2716 1229 0.547
BrONO Bromine nitrite 2 A' 836 650 -186 1.286
BrONO Bromine nitrite 4 A' 391 269 -123 1.457
ONONO Nitrosyl nitrite 1 A1 1740 1380 -360 1.260
ONONO Nitrosyl nitrite 2 A1 974 774 -200 1.259
ONONO Nitrosyl nitrite 3 A1 395 312 -83 1.267
ONONO Nitrosyl nitrite 7 B2 1697 1348 -349 1.259
ONONO Nitrosyl nitrite 8 B2 705 563 -141 1.251
ONONO Nitrosyl nitrite 9 B2 380 178 -202 2.137
SiGe Silicon Germanium 1 Σ 419 330 -89 1.271