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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 MP4/3-21G
Calculated values were scaled by 0.9698.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 369 169 0.542
C2H6O2S Dimethyl sulfone 7 A1 703 519 -184 1.355
C2H6O2S Dimethyl sulfone 8 A1 496 395 -101 1.256
C2H6O2S Dimethyl sulfone 9 A1 294 236 -58 1.245
C2H6O2S Dimethyl sulfone 13 A2 326 198 -128 1.648
C2H6O2S Dimethyl sulfone 19 B1 396 273 -123 1.449
C2H6O2S Dimethyl sulfone 20 B1 262 155 -107 1.685
C2H6O2S Dimethyl sulfone 26 B2 771 587 -184 1.315
C2H6O2S Dimethyl sulfone 27 B2 465 311 -154 1.496
C2H4+ Ethylene cation 4 torsion Au 84 -294 -379 -0.286
C2H2 Acetylene 4 Πg 612 462 -150 1.324
HCN+ hydrogen cyanide cation 1 Σ 3050 3470 420 0.879
HCN+ hydrogen cyanide cation 2 Σ 1800 2736 936 0.658
CH3SH+ Methanethiol cation 8 A' 687 517 -170 1.330
CH3CCH propyne 10 E 328 247 -81 1.326
CH2I2 Diiodomethane 3 A1 704 445 -259 1.582
CH2I2 Diiodomethane 4 A1 285 113 -172 2.517
CH2I2 Diiodomethane 7 B1 896 720 -176 1.245
CH2I2 Diiodomethane 9 B2 738 563 -175 1.312
CH3SCH3+ dimethyl sulfide cation 6 A1 678 524 -154 1.295
CH3SCH3+ dimethyl sulfide cation 7 A1 284 229 -55 1.238
CH3SCH3+ dimethyl sulfide cation 15 B1 172 99 -73 1.744
CHFCl2 fluorodichloromethane 5 A' 458 361 -97 1.268
CHFCl2 fluorodichloromethane 8 A" 807 651 -156 1.240
CHF2Cl difluorochloromethane 6 A' 413 325 -88 1.271
CBrCl3 Methane, bromotrichloro- 2 A1 422 338 -84 1.248
SiCl3CH3 methyltrichlorosilane 4 A1 458 363 -95 1.260
CH3COOCH3 methyl acetate 26 torsion A" 136 85 -51 1.596
CH3COOCH3 methyl acetate 27 torsion A" 110 76 -34 1.439
C10H8 naphthalene 27 B2g 770 567 -203 1.358
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.261
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.471
CH3CH2CH2CH3 Butane 7 Ag 1361 804 -557 1.692
CH3CH2CH2CH3 Butane 30 Bu 1461 2931 1470 0.498
CH3CH2CH2CH3 Butane 35 Bu 964 2998 2034 0.322
CH2ClCHO chloroacetaldehyde 15 torsion A 27 74 47 0.367
CH2ClCHO chloroacetaldehyde 9 A' 695 553 -142 1.257
CH2ClCHO chloroacetaldehyde 15 A" 59 154 95 0.383
C3F6 hexafluoropropene 13 A' 289 231 -58 1.250
C3F6 hexafluoropropene 21 A" 60 -10 -70 -6.122
CO2 Carbon dioxide 3 Πu 667 517 -150 1.290
C2H2N2O Furazan 15 B2 888 679 -209 1.308
CH2N4 1H-Tetrazole 10 A' 969 783 -186 1.238
CH2N4 1H-Tetrazole 11 A' 925 665 -260 1.391
C2H2N4 sym-tetrazine 3 Ag 1009 804 -205 1.255
C2H2N4 sym-tetrazine 13 B2u 883 556 -327 1.588
COFCl Carbonic chloride fluoride 4 A' 501 381 -120 1.316
COFCl Carbonic chloride fluoride 5 A' 415 332 -83 1.249
CBr2ClF dibromochlorofluoromethane 3 A' 460 362 -98 1.271
CBrCl2F bromodichlorofluoromethane 3 A' 502 385 -117 1.303
CBrCl2F bromodichlorofluoromethane 7 A" 838 669 -169 1.252
CBrClF2 Methane, bromochlorodifluoro- 4 A' 433 345 -88 1.255
C4H6O2 2,3-Butanedione 21 torsion Bg 240 82 -158 2.938
C4H2 Diacetylene 7 Πg 482 -710 -1192 -0.679
C4H2 Diacetylene 8 Πu 630 481 -149 1.311
C4H2 Diacetylene 9 Πu 231 82 -149 2.811
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 975 -416 1.427
F2CCCF2 tetrafluoroallene 5 B2 2052 672 -1380 3.053
F2CCCF2 tetrafluoroallene 6 B2 1030 533 -497 1.933
F2CCCF2 tetrafluoroallene 7 B2 581 365 -216 1.591
F2CCCF2 tetrafluoroallene 11 E 90 63 -27 1.420
Cl2CS Thiophosgene 2 A1 505 378 -127 1.338
Cl2CS Thiophosgene 5 B2 816 628 -188 1.300
C3H6O Oxetane 7 A1 1018 795 -223 1.280
C3H6O Oxetane 18 B1 90 34 -56 2.674
C3H6O Oxetane 23 B2 1228 916 -312 1.341
C3O2 Carbon suboxide 7 Πu 61 94 33 0.649
HCNO fulminic acid 5 torsion Π 224 -162 -386 -1.380
Zn(CH3)2 dimethyl zinc 11 E' 134 -101 -235 -1.322
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 717 -2362 4.293
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
C5H8 1,4-Pentadiene 17 torsion A 102 75 -27 1.357
C5H8 1,4-Pentadiene 17 torsion A 102 75 -27 1.357
CH2FCl fluorochloromethane 5 A' 760 601 -159 1.264
CH2FCl fluorochloromethane 6 A' 385 306 -79 1.256
CHFClBr fluorochlorobromomethane 7 A 427 338 -89 1.262
P(CH3)3 trimethylphosphine 22 E 259 178 -81 1.455
C2H4F2 1,2-difluoroethane 18 Bu 295 224 -71 1.317
CH3SSCH3 Disulfide, dimethyl 10 A 509 389 -120 1.309
CH3SSCH3 Disulfide, dimethyl 11 A 240 184 -56 1.302
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 74 -43 1.580
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.258
CO Carbon monoxide 1 Σ 2143 1656 -488 1.294
C6H6 Benzvalene 10 A1 996 790 -206 1.261
H2CS- thioformaldehyde anion 4 B1 450 -172 -622 -2.613
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 495 158 0.681
C4H4 cyclobutadiene 14 B2u 719 573 -146 1.255
BeO beryllium oxide 1 Σ 1435 2306 871 0.622
GeO2 Germanium dioxide 3 Πu 196 -30 -226 -6.514
LiOH lithium hydroxide 3 Π 257 456 199 0.563
ZnO zinc monoxide 1 Σ 720 1088 368 0.662
FCN Cyanogen fluoride 3 Π 451 353 -98 1.279
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.641
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.363
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.439
CCl2 dichloromethylene 1 A1 730 555 -175 1.316
CCl2 dichloromethylene 2 A1 335 247 -88 1.358
CCl2 dichloromethylene 3 B2 758 521 -237 1.454
CFCl chlorofluoromethylene 2 A' 753 572 -181 1.317
CFCl chlorofluoromethylene 3 A' 447 314 -133 1.425
CFCl2 dichlorofluoromethyl radical 2 A' 747 502 -245 1.487
CFCl2 dichlorofluoromethyl radical 5 A" 919 703 -216 1.307
FCO+ Carbonyl fluoride cation 3 Π 650 434 -216 1.496
HCCl Chloromethylene 3 A' 812 584 -227 1.389
C2H Ethynyl radical 3 torsion Π 372 731 360 0.508
CH3 Methyl radical 2 torsion A2" 606 417 -189 1.454
SF6 Sulfur Hexafluoride 4 T1u 616 451 -165 1.365
SF6 Sulfur Hexafluoride 5 T2g 525 383 -142 1.370
SF6 Sulfur Hexafluoride 6 T2u 347 250 -97 1.389
COHCl Formyl chloride 4 A' 739 567 -171 1.302
COHCl Formyl chloride 5 A' 457 337 -120 1.356
CH2OH Hydroxymethyl radical 8 torsion A 482 703 221 0.685
CH2OH Hydroxymethyl radical 9 torsion A 234 433 199 0.540
HCCN cyanomethylene 5 Π 129 -305 -434 -0.423
SO2F2 Sulfuryl fluoride 2 A1 848 678 -170 1.251
SO2F2 Sulfuryl fluoride 3 A1 544 393 -151 1.385
SO2F2 Sulfuryl fluoride 4 A1 385 262 -123 1.472
SO2F2 Sulfuryl fluoride 5 A2 388 273 -115 1.421
SO2F2 Sulfuryl fluoride 7 B1 539 358 -181 1.508
SO2F2 Sulfuryl fluoride 9 B2 553 390 -163 1.419
H2CCCCH2 Butatriene 10 B2g 544 257 -287 2.114
H2CCCCH2 Butatriene 16 B3g 330 241 -89 1.371
CS carbon monosulfide 1 Σ 1272 772 -501 1.649
HNCS Isothiocyanic acid 4 A' 615 460 -155 1.337
C6H6 Trimethylenecycopropane 20 E" 340 266 -74 1.278
CHCl2 dichloromethyl radical 6 A" 902 718 -184 1.255
CHCl2+ dichloromethyl cation 2 A1 860 693 -167 1.242
CCl+ carbon monochloride cation 1 Σ 1165 772 -393 1.510
SiH2Cl2 dichlorosilane 3 A1 527 423 -104 1.246
CBr2 dibromomethylene 3 B2 660 525 -135 1.258
CH2CHO Vinyloxy radical 10 A" 703 1014 311 0.693
CH2Cl chloromethyl radical 4 B1 402 -355 -757 -1.131
SO2 Sulfur dioxide 1 A1 1151 885 -266 1.301
SO2 Sulfur dioxide 2 A1 518 398 -120 1.302
SO3 Sulfur trioxide 1 A1' 1065 808 -257 1.319
SO3 Sulfur trioxide 2 A2" 498 303 -195 1.645
SO3 Sulfur trioxide 4 E' 530 393 -137 1.349
C2Cl2 dichloroacetylene 4 Πg 333 539 206 0.617
BF3+ boron trifluoride cation 5 B2 1791 2949 1158 0.607
H2O2 Hydrogen peroxide 4 torsion A 371 134 -237 2.779
N2 Nitrogen diatomic 1 Σg 2330 1867 -463 1.248
O2 Oxygen diatomic 1 Σg 1556 1089 -467 1.429
O2+ diatomic oxygen cation 1 Σg 1873 263 -1610 7.119
Cl2 Chlorine diatomic 1 Σg 554 400 -154 1.385
HNO2 Nitrous acid 2 A' 1700 1256 -444 1.354
HN3 hydrogen azide 4 A' 1151 912 -238 1.261
HN3+ Hydrazoic acid cation 2 A' 1850 2922 1072 0.633
HN3+ Hydrazoic acid cation 4 A' 850 522 -328 1.628
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.298
F2SO Thionyl Fluoride 2 A' 808 620 -188 1.304
F2SO Thionyl Fluoride 3 A' 530 394 -136 1.345
F2SO Thionyl Fluoride 4 A' 378 238 -140 1.591
F2SO Thionyl Fluoride 6 A" 393 308 -84 1.273
FOOF Perfluoroperoxide 1 A 1210 808 -402 1.497
FOOF Perfluoroperoxide 4 torsion A 202 137 -65 1.472
SF4 Sulfur tetrafluoride 3 A1 532 424 -108 1.253
SF4 Sulfur tetrafluoride 4 A1 228 128 -100 1.777
IF5 pentafluoroiodine 2 A1 616 312 -304 1.976
SeF6 Selenium hexafluoride 6 T2u 264 212 -52 1.247
BeF2 Beryllium fluoride 3 Πu 343 260 -83 1.318
BrF3 Bromine trifluoride 1 A1 675 507 -168 1.333
BrF3 Bromine trifluoride 2 A1 552 438 -114 1.260
BrF3 Bromine trifluoride 6 B2 350 282 -68 1.241
KF Potassium Fluoride 1 Σ 423 328 -95 1.291
IBr Iodine monobromide 1 Σ 267 211 -56 1.264
CaBr2 Calcium dibromide 3 Πu 72 43 -29 1.655
PBr3 Phosphorus tribromide 1 A1 380 297 -83 1.278
PBr3 Phosphorus tribromide 2 A1 162 116 -46 1.395
PBr3 Phosphorus tribromide 4 E 116 84 -32 1.374
ClF3 Chlorine trifluoride 1 A1 752 406 -346 1.853
ClF3 Chlorine trifluoride 2 A1 529 244 -285 2.170
ClF3 Chlorine trifluoride 3 A1 328 130 -198 2.526
ClF3 Chlorine trifluoride 4 B1 328 198 -130 1.653
ClF3 Chlorine trifluoride 6 B2 442 236 -206 1.875
HOCl+ hypochlorous acid cation 3 A' 830 565 -265 1.469
ICl Iodine monochloride 1 Σ 381 297 -84 1.284
N2O Nitrous oxide 2 Σ 1285 875 -410 1.469
N2O Nitrous oxide 3 Π 589 462 -127 1.274
ClSSCl Disulfur dichloride 1 A 546 368 -178 1.484
ClSSCl Disulfur dichloride 2 A 466 351 -115 1.329
ClSSCl Disulfur dichloride 3 A 202 131 -71 1.545
ClSSCl Disulfur dichloride 4 torsion A 95 61 -34 1.552
ClSSCl Disulfur dichloride 5 B 461 370 -91 1.245
ClSSCl Disulfur dichloride 6 B 244 157 -87 1.549
NCl3 nitrogen trichloride 1 A1 538 407 -131 1.323
NCl3 nitrogen trichloride 2 A1 349 257 -92 1.360
NCl3 nitrogen trichloride 3 E 642 484 -158 1.326
NCl3 nitrogen trichloride 4 E 257 188 -69 1.369
O3 Ozone 2 A1 705 554 -151 1.272
O3 Ozone 3 B2 1042 2238 1196 0.466
OClO- Chlorine dioxide anion 1 A1 790 457 -333 1.729
OClO- Chlorine dioxide anion 2 A1 418 233 -185 1.793
OClO- Chlorine dioxide anion 3 B2 823 606 -217 1.357
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.249
NO Nitric oxide 1 Σ 1876 3638 1762 0.516
NO+ nitric oxide cation 1 Σ 2344 4367 2023 0.537
NO2 Nitrogen dioxide 1 A1 1318 1831 513 0.720
NO2 Nitrogen dioxide 2 A1 750 -735 -1485 -1.021
NO2 Nitrogen dioxide 3 B2 1618 4040 2422 0.401
NO2+ Nitrogen dioxide cation 1 Σg 1397 623 -774 2.243
NO2+ Nitrogen dioxide cation 2 Σu 2362 3020 658 0.782
NO2+ Nitrogen dioxide cation 3 Πu 639 497 -142 1.286
NHF2 difluoramine 4 A' 500 390 -110 1.282
S8 Octasulfur 1 A1 475 348 -127 1.363
S8 Octasulfur 2 A1 218 141 -77 1.546
S8 Octasulfur 3 B1 411 321 -90 1.281
S8 Octasulfur 4 B2 243 165 -78 1.474
S8 Octasulfur 5 E1 471 340 -131 1.385
S8 Octasulfur 6 E1 191 129 -62 1.486
S8 Octasulfur 7 E2 475 359 -116 1.325
S8 Octasulfur 8 E2 152 104 -48 1.456
S8 Octasulfur 9 E2 56 45 -11 1.249
S8 Octasulfur 10 E3 437 348 -89 1.257
S8 Octasulfur 11 E3 248 165 -83 1.502
SCl2 Sulfur dichloride 1 A1 525 379 -146 1.387
SCl2 Sulfur dichloride 2 A1 208 131 -77 1.588
SCl2 Sulfur dichloride 3 B2 535 389 -146 1.375
SF5 Sulfur pentafluoride 3 A1 554 394 -160 1.406
SF5 Sulfur pentafluoride 8 E 525 383 -141 1.369
SF5 Sulfur pentafluoride 9 E 387 251 -137 1.545
GeS Germanium monosulfide 1 Σ 576 392 -183 1.467
NS Mononitrogen monosulfide 1 Σ 1204 726 -478 1.659
VO Vanadium monoxide 1 Σ 1002 2314 1312 0.433
Li2O dilithium oxide 1 Σg 779 581 -198 1.340
Li2O dilithium oxide 3 Πu 112 56 -55 1.981
FO Oxygen monofluoride 1 Σ 1033 2051 1018 0.504
C3 carbon trimer 3 Πu 63 -76 -140 -0.833
TiO Titanium monoxide 1 Σ 1000 2399 1399 0.417
C4 Carbon tetramer 4 Πg 323 -231 -554 -1.398
C4 Carbon tetramer 5 Πu 160 88 -72 1.816
P2 Phosphorus diatomic 1 Σg 775 507 -268 1.528
AsP Arsenic monophosphide 1 Σ 600 408 -192 1.470
ClOOCl Dichlorine dioxide 5 B 653 522 -131 1.251
ClOOCl Dichlorine dioxide 6 B 419 337 -81 1.241
N3- azide anion 2 Σu 1986 1400 -586 1.419
S3- Sulfur trimer anion 3 B2 594 -804 -1399 -0.739
S3 Sulfur trimer 1 A1 581 423 -158 1.375
S3 Sulfur trimer 2 A1 281 186 -95 1.513
Si2 Silicon diatomic 1 Σg 507 369 -138 1.372
NI3 Nitrogen triiodide 2 A1 146 111 -35 1.319
BrNO Nitrosyl bromide 1 A' 1799 1211 -588 1.486
BrNO Nitrosyl bromide 2 A' 543 432 -111 1.257
BrNO Nitrosyl bromide 3 A' 267 187 -80 1.429
TiO2 Titanium dioxide 1 A1 959 2312 1353 0.415
TiO2 Titanium dioxide 3 B2 944 1783 839 0.529
H2S2 Disulfane 3 A 515 386 -129 1.333
H2S2 Disulfane 4 torsion A 417 297 -120 1.405
SeF4 Selenium tetrafluoride 4 A1 156 122 -34 1.283
SiH3Cl chlorosilane 3 A1 551 437 -114 1.262
FSSF Difluorodisulfane 2 A 615 343 -272 1.791
FSSF Difluorodisulfane 3 A 301 162 -139 1.857
FSSF Difluorodisulfane 4 torsion A 183 119 -64 1.534
FSSF Difluorodisulfane 6 B 320 195 -125 1.640
XeF2 Xenon difluoride 2 Σu 560 -421 -982 -1.329
XeF2 Xenon difluoride 3 Πu 213 -54 -267 -3.983
XeF4 Xenon tetrafluoride 6 Eu 586 -268 -854 -2.187
XeF4 Xenon tetrafluoride 7 Eu 161 -1285 -1446 -0.125
SiS2 Silicon disulfide 1 Σg 514 410 -104 1.254
NH2- amino anion 1 A1 3122 2497 -625 1.250
NH2- amino anion 3 B2 3190 2542 -648 1.255
KrF2 Krypton difluoride 1 Σg 449 756 307 0.594
KrF2 Krypton difluoride 2 Σu 593 -436 -1028 -1.361
KrF2 Krypton difluoride 3 Πu 235 -76 -311 -3.087
SiH2D2 silane-d2 6 B1 2183 1518 -665 1.438
SiH2D2 silane-d2 8 B2 1601 2102 501 0.762
SF5Cl sulfur chloropentafluoride 2 A1 705 453 -252 1.556
SF5Cl sulfur chloropentafluoride 3 A1 603 256 -346 2.350
SF5Cl sulfur chloropentafluoride 8 E 909 611 -298 1.487
SF5Cl sulfur chloropentafluoride 9 E 592 410 -183 1.446
SF5Cl sulfur chloropentafluoride 10 E 441 291 -149 1.513
SF5Cl sulfur chloropentafluoride 11 E 273 154 -119 1.771
SO Sulfur monoxide 1 Σ 1054 767 -287 1.375
HSSSH trisulfane 3 A 480 367 -113 1.309
HSSSH trisulfane 8 B 480 372 -108 1.290
HSSSH trisulfane 3 A' 480 366 -114 1.313
HSSSH trisulfane 5 A' 240 142 -98 1.694
HSSSH trisulfane 8 A" 480 373 -107 1.288
BrCl Bromine monochloride 1 Σ 441 341 -99 1.291
H3O+ hydronium cation 2 A1 954 281 -673 3.394
PO Phosphorus monoxide 1 Σ 1220 613 -607 1.990
ClONO2 Chlorine nitrate 2 A' 1293 1028 -265 1.257
ClONO2 Chlorine nitrate 3 A' 809 651 -158 1.242
ClONO2 Chlorine nitrate 4 A' 780 605 -176 1.291
ClONO2 Chlorine nitrate 5 A' 563 399 -164 1.412
ClONO2 Chlorine nitrate 6 A' 434 264 -170 1.642
ClONO2 Chlorine nitrate 7 A' 273 184 -89 1.482
ClONO2 Chlorine nitrate 8 A" 711 529 -182 1.344
ClONO2 Chlorine nitrate 9 torsion A" 124 90 -34 1.382
SiBr Silicon monobromide 1 Σ 421 330 -91 1.277
SiBr+ Silicon monobromide cation 1 Σ 532 388 -144 1.371
N2H2 (E)-diazene 3 Ag 1529 1132 -397 1.351
SCN thiocyanato radical 1 Σ 1942 2582 640 0.752
CSe Carbon monoselenide 1 Σ 1026 629 -397 1.632
AsCl Arsenic monochloride 1 Σ 439 353 -86 1.243
B4H10 Tetraborane(10) 11 A1 785 560 -225 1.403
B4H10 Tetraborane(10) 12 A1 559 254 -305 2.199
B4H10 Tetraborane(10) 19 A2 662 428 -234 1.548
B4H10 Tetraborane(10) 36 B2 236 345 109 0.683
BH3PH3 borane phosphine 5 A1 572 365 -207 1.569
B5H9 pentaborane9 13 B1 240 622 382 0.386
B5H9 pentaborane9 16 B2 1036 768 -268 1.348
B5H9 pentaborane9 18 B2 600 437 -163 1.372
B5H9 pentaborane9 22 E 1409 1096 -313 1.286
BBr Boron monobromide 1 Σ 677 506 -171 1.339
GeO Germanium monoxide 1 Σ 977 1441 464 0.678
OBrO Bromine dioxide radical 3 B2 849 470 -379 1.807
OPCl Phosphorus oxychloride 1 A' 1263 967 -296 1.306
OPCl Phosphorus oxychloride 3 A' 492 195 -297 2.522
BrOBr Bromine oxide 1 A1 533 427 -106 1.248
S2 Sulfur diatomic 1 Σg 720 480 -240 1.500
H2OH2O water dimer 6 A' 311 507 196 0.613
H2OH2O water dimer 7 A' 143 269 126 0.531
H2OH2O water dimer 8 A' 103 211 108 0.489
H2OH2O water dimer 10 A" 523 803 280 0.651
H2OH2O water dimer 11 A" 108 220 112 0.491
H2OH2O water dimer 12 A" 88 129 41 0.682
H2POH Phosphinous acid 9 A" 375 201 -174 1.865
AsN Arsenic mononitride 1 Σ 1058 444 -614 2.382
H3+ hydrogen trimer cation 1 A1' 3178 3592 413 0.885
Mg2 Magnesium diatomic 1 Σg 48 29 -19 1.648
CHFCl Chlorofluoromethyl radical 6 A 540 327 -213 1.654
NH2NO Nitrosamide 4 A 1522 1210 -313 1.258
C5H6 Propellane 9 A2" 615 472 -143 1.304
BrONO2 Bromine nitrate 2 A' 1288 992 -296 1.299
BrONO2 Bromine nitrate 5 A' 564 420 -144 1.344
BrONO2 Bromine nitrate 8 A" 728 547 -181 1.330
ZnCH3 Zinc monomethyl 6 E 315 613 298 0.514
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.744
ClSO Sulfur chloride oxide 1 A' 1163 761 -402 1.529
H2COO Dioxymethyl radical 5 A' 1241 991 -250 1.252
H2COO Dioxymethyl radical 6 A' 908 669 -239 1.356
NNS Nitrogen sulfide 1 Σ 2048 1477 -570 1.386
SNO Nitrogen oxide sulfide 3 A' 792 473 -319 1.675
INO Nitrosyl iodide 1 A' 1785 1181 -604 1.512
INO Nitrosyl iodide 2 A' 216 330 114 0.655
INO Nitrosyl iodide 3 A' 470 95 -375 4.945
SSCl2 Thiothionyl chloride 2 A' 403 229 -174 1.756
SSCl2 Thiothionyl chloride 5 A" 377 265 -112 1.421
SFCl Sulfur chloride fluoride 2 A' 552 384 -168 1.437
SFCl Sulfur chloride fluoride 3 A' 277 179 -98 1.545
ClONO chlorine nitrite 1 A' 1715 1183 -532 1.450
ClONO chlorine nitrite 5 A' 270 201 -69 1.341
BrOO Bromine dioxide 1 A' 1487 1201 -286 1.238
BrONO Bromine nitrite 1 A' 1723 1191 -532 1.447
BrONO Bromine nitrite 4 A' 391 299 -92 1.306
HSO3 Hydroxysulfonyl radical 4 A 1097 881 -217 1.246
HSO3 Hydroxysulfonyl radical 5 A 759 589 -170 1.289
HSO3 Hydroxysulfonyl radical 6 A 538 396 -142 1.359
ONONO Nitrosyl nitrite 1 A1 1740 1179 -561 1.476
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.246
ONONO Nitrosyl nitrite 7 B2 1697 1132 -565 1.500
ONONO Nitrosyl nitrite 8 B2 705 545 -159 1.292