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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/3-21G
Calculated values were scaled by 0.9649.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.690
C4H10O Ethoxy ethane 12 A1 240 177 -63 1.355
C4H10O Ethoxy ethane 20 A2 137 104 -33 1.320
C4H10O Ethoxy ethane 28 B1 126 93 -33 1.352
CH3CONH2 Acetamide 20 A 259 401 142 0.645
CH3OH Methyl alcohol 12 torsion A" 200 372 172 0.537
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 520 -152 1.293
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 287 -95 1.330
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 240 -68 1.284
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 540 -155 1.287
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 222 -111 1.501
C2H6O2S Dimethyl sulfone 7 A1 703 532 -171 1.321
C2H6O2S Dimethyl sulfone 8 A1 496 380 -116 1.304
C2H6O2S Dimethyl sulfone 9 A1 294 229 -65 1.283
C2H6O2S Dimethyl sulfone 13 A2 326 191 -135 1.711
C2H6O2S Dimethyl sulfone 19 B1 396 265 -131 1.493
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.669
C2H6O2S Dimethyl sulfone 26 B2 771 597 -174 1.290
C2H6O2S Dimethyl sulfone 27 B2 465 300 -165 1.550
C2H4+ Ethylene cation 4 torsion Au 84 -503 -587 -0.167
CH3SH+ Methanethiol cation 8 A' 687 527 -160 1.305
CH2I2 Diiodomethane 3 A1 704 452 -252 1.559
CH2I2 Diiodomethane 4 A1 285 113 -172 2.526
CH2I2 Diiodomethane 7 B1 896 714 -182 1.256
CH2I2 Diiodomethane 9 B2 738 547 -191 1.350
CHONH2 formamide 12 torsion A" 289 480 192 0.601
HNCO Isocyanic acid 4 A' 777 575 -201 1.350
CH3SCH3+ dimethyl sulfide cation 6 A1 678 533 -145 1.271
CH3SCH3+ dimethyl sulfide cation 15 B1 172 87 -85 1.980
CHFCl2 fluorodichloromethane 8 A" 807 645 -162 1.251
CCl2O Phosgene 2 A1 567 452 -115 1.254
CCl2O Phosgene 5 B2 849 667 -182 1.272
CHF2Cl difluorochloromethane 6 A' 413 328 -85 1.261
CF2Cl2 difluorodichloromethane 9 B2 446 358 -88 1.247
CF3Cl Methane, chlorotrifluoro- 3 A1 476 372 -104 1.278
SiCl3CH3 methyltrichlorosilane 4 A1 458 368 -90 1.246
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COOCH3 methyl acetate 26 torsion A" 136 68 -68 2.003
CH3COOCH3 methyl acetate 27 torsion A" 110 60 -50 1.841
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.476
CH3CH2CH2CH3 Butane 7 Ag 1361 811 -550 1.678
CH3CH2CH2CH3 Butane 30 Bu 1461 2939 1478 0.497
CH3CH2CH2CH3 Butane 35 Bu 964 3001 2037 0.321
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 A 125 99 -26 1.260
C3H6O 2-Propen-1-ol 22 A 377 301 -76 1.252
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.866
CH2ClCHO chloroacetaldehyde 15 torsion A 27 75 48 0.361
CH2ClCHO chloroacetaldehyde 15 A" 59 162 103 0.365
C2H2O2 Ethanedial 7 torsion Au 127 198 71 0.641
CH3OCHO methyl formate 18 torsion A" 130 58 -72 2.232
C3F6 hexafluoropropene 21 A" 60 25 -35 2.432
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.316
C5H8 Cyclopentene 18 torsion A' 254 115 -139 2.200
C4H8 cyclobutane 6 torsion A1 199 159 -40 1.253
CH2N4 1H-Tetrazole 11 A' 925 737 -188 1.255
C2H2N4 sym-tetrazine 13 B2u 883 701 -182 1.260
N2H4 Hydrazine 6 A 780 621 -159 1.256
CBrCl2F bromodichlorofluoromethane 7 A" 838 668 -170 1.255
C4H6O2 2,3-Butanedione 16 torsion Au 48 17 -31 2.854
C4H6O2 2,3-Butanedione 21 torsion Bg 240 49 -191 4.940
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 984 -407 1.414
C2N2 Cyanogen 4 Πg 503 762 259 0.660
Cl2CS Thiophosgene 5 B2 816 655 -161 1.247
C5H12 Propane, 2,2-dimethyl- 12 T1 203 316 113 0.643
C2H3NO3 Oxamic acid 3 A' 2600 3353 753 0.775
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.418
C3H6O Oxetane 23 B2 1228 937 -291 1.311
C3O2 Carbon suboxide 7 Πu 61 148 87 0.413
HCNO fulminic acid 5 torsion Π 224 526 302 0.426
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 714 -2365 4.315
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 torsion A 102 81 -21 1.255
C5H8 1,4-Pentadiene 17 torsion A 102 81 -21 1.255
CH2FCl fluorochloromethane 5 A' 760 602 -158 1.263
P(CH3)3 trimethylphosphine 22 E 259 178 -81 1.453
C2H4F2 1,2-difluoroethane 18 Bu 295 224 -71 1.318
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.296
CH3SSCH3 Disulfide, dimethyl 10 A 509 406 -103 1.255
CH3SSCH3 Disulfide, dimethyl 11 A 240 185 -55 1.300
CH3SSCH3 Disulfide, dimethyl 12 A 134 108 -26 1.244
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 70 -47 1.678
CH3SSCH3 Disulfide, dimethyl 23 B 274 214 -60 1.281
C6H6 Benzvalene 10 A1 996 777 -219 1.282
H2CS- thioformaldehyde anion 4 B1 450 -121 -571 -3.727
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 550 213 0.613
C4N2 2-Butynedinitrile 6 Πg 504 912 408 0.553
C4N2 2-Butynedinitrile 8 Πu 472 689 217 0.685
CaO Calcium monoxide 1 Σ 723 541 -181 1.335
GeO2 Germanium dioxide 3 Πu 196 -82 -278 -2.370
LiOH lithium hydroxide 3 Π 257 410 153 0.626
NaOH sodium hydroxide 3 torsion Π 300 226 -74 1.327
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.306
CHFClI fluorochloroiodomethane 5 A 764 613 -151 1.247
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CCl2 dichloromethylene 2 A1 335 267 -68 1.254
CCl2 dichloromethylene 3 B2 758 565 -193 1.341
CFCl chlorofluoromethylene 2 A' 753 604 -149 1.246
CFCl chlorofluoromethylene 3 A' 447 335 -112 1.334
CFCl2 dichlorofluoromethyl radical 2 A' 747 511 -236 1.463
CFCl2 dichlorofluoromethyl radical 5 A" 919 705 -214 1.303
FCO+ Carbonyl fluoride cation 3 Π 650 495 -155 1.314
HCCl Chloromethylene 3 A' 812 618 -194 1.314
CH3OO methylperoxy radical 12 torsion A" 170 129 -41 1.314
CH3 Methyl radical 2 torsion A2" 606 476 -131 1.275
SF6 Sulfur Hexafluoride 4 T1u 616 423 -193 1.457
SF6 Sulfur Hexafluoride 5 T2g 525 355 -170 1.477
SF6 Sulfur Hexafluoride 6 T2u 347 227 -120 1.528
COHCl Formyl chloride 5 A' 457 367 -90 1.246
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.561
ClCO carbonyl monochloride 2 A' 570 345 -225 1.652
ClCO carbonyl monochloride 3 A' 335 120 -215 2.798
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 148 -116 1.787
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.644
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 686 207 0.699
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 351 108 0.691
HCCN cyanomethylene 4 Π 383 595 212 0.644
HCCN cyanomethylene 5 Π 129 376 247 0.343
SO2F2 Sulfuryl fluoride 1 A1 1269 1000 -269 1.269
SO2F2 Sulfuryl fluoride 3 A1 544 386 -158 1.408
SO2F2 Sulfuryl fluoride 4 A1 385 253 -132 1.520
SO2F2 Sulfuryl fluoride 5 A2 388 263 -125 1.475
SO2F2 Sulfuryl fluoride 7 B1 539 351 -188 1.537
SO2F2 Sulfuryl fluoride 8 B2 1502 1151 -351 1.305
SO2F2 Sulfuryl fluoride 9 B2 553 377 -176 1.466
CH3SO2NH2 methanesulfonamide 10 A' 778 598 -180 1.300
CH3SO2NH2 methanesulfonamide 11 A' 689 528 -161 1.304
CH3SO2NH2 methanesulfonamide 12 A' 533 385 -148 1.385
CH3SO2NH2 methanesulfonamide 13 A' 493 324 -169 1.520
CH3SO2NH2 methanesulfonamide 14 A' 318 234 -84 1.360
CH3SO2NH2 methanesulfonamide 21 A" 429 283 -146 1.515
CCl3 Trichloromethyl radical 3 E 898 722 -176 1.244
CHCl2 dichloromethyl radical 6 A" 902 717 -185 1.258
NF2 Difluoroamino radical 2 A1 573 454 -119 1.262
CCl carbon monochloride 1 Σ 866 639 -227 1.355
CCl+ carbon monochloride cation 1 Σ 1165 900 -265 1.295
CH2Cl chloromethyl radical 4 B1 402 -219 -621 -1.834
TeO2 Tellurium Dioxide 1 A1 823 265 -558 3.111
SO2 Sulfur dioxide 1 A1 1151 917 -234 1.255
SO2 Sulfur dioxide 2 A1 518 413 -105 1.255
SO2 Sulfur dioxide 3 B2 1362 1064 -297 1.279
SO3 Sulfur trioxide 1 A1' 1065 810 -255 1.314
SO3 Sulfur trioxide 2 A2" 498 300 -198 1.658
SO3 Sulfur trioxide 3 E' 1391 1069 -322 1.301
SO3 Sulfur trioxide 4 E' 530 387 -143 1.369
C2Cl2 dichloroacetylene 4 Πg 333 583 250 0.572
HClO4 perchloric acid 3 A' 1180 817 -363 1.444
HClO4 perchloric acid 4 A' 1038 677 -361 1.534
HClO4 perchloric acid 5 A' 711 500 -211 1.423
HClO4 perchloric acid 6 A' 569 330 -239 1.726
HClO4 perchloric acid 7 A' 548 307 -241 1.785
HClO4 perchloric acid 8 A' 405 207 -198 1.960
HClO4 perchloric acid 9 A" 1242 821 -421 1.513
HClO4 perchloric acid 10 A" 576 336 -240 1.714
HClO4 perchloric acid 11 A" 408 233 -175 1.753
HClO4 perchloric acid 12 A" 191 -209 -400 -0.913
ClFO3 Perchloryl fluoride 1 A1 1061 700 -361 1.516
ClFO3 Perchloryl fluoride 2 A1 715 527 -188 1.356
ClFO3 Perchloryl fluoride 3 A1 549 314 -235 1.747
ClFO3 Perchloryl fluoride 4 E 1315 843 -472 1.559
ClFO3 Perchloryl fluoride 5 E 589 337 -252 1.747
ClFO3 Perchloryl fluoride 6 E 405 220 -185 1.843
SiO2 silicon dioxide 3 Πu 273 116 -157 2.349
BF3+ boron trifluoride cation 5 B2 1791 740 -1051 2.420
PF5 Phosphorus pentafluoride 4 A2" 575 456 -119 1.261
PF5 Phosphorus pentafluoride 6 E' 533 422 -111 1.262
PF5 Phosphorus pentafluoride 8 E" 520 392 -128 1.327
NH3 Ammonia 2 torsion A1 950 738 -212 1.287
H2SO4 Sulfuric acid 4 A 831 652 -179 1.275
H2SO4 Sulfuric acid 5 A 548 399 -149 1.372
H2SO4 Sulfuric acid 7 A 379 248 -130 1.524
H2SO4 Sulfuric acid 8 A 224 151 -73 1.482
H2SO4 Sulfuric acid 13 B 558 369 -189 1.510
H2SO4 Sulfuric acid 14 B 506 355 -151 1.426
H2SO4 Sulfuric acid 15 torsion B 288 193 -94 1.487
H2SO4 Sulfuric acid 15 torsion B 288 193 -94 1.487
SOCl2 thionyl chloride 2 A' 492 364 -128 1.352
SOCl2 thionyl chloride 3 A' 344 235 -109 1.465
SOCl2 thionyl chloride 4 A' 194 108 -86 1.800
SOCl2 thionyl chloride 5 A" 455 360 -95 1.265
SOCl2 thionyl chloride 6 A" 284 201 -83 1.414
PCl3 Phosphorus trichloride 1 A1 504 403 -101 1.249
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.407
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.469
H2O2 Hydrogen peroxide 4 torsion A 371 76 -295 4.880
O2+ diatomic oxygen cation 1 Σg 1873 1412 -461 1.327
HN3+ Hydrazoic acid cation 4 A' 850 559 -291 1.521
MgF2 Magnesium fluoride 3 Πu 165 103 -62 1.596
F2SO Thionyl Fluoride 1 A' 1335 1071 -264 1.247
F2SO Thionyl Fluoride 3 A' 530 389 -141 1.363
F2SO Thionyl Fluoride 4 A' 378 246 -132 1.538
F2SO Thionyl Fluoride 6 A" 393 295 -97 1.328
FOOF Perfluoroperoxide 1 A 1210 938 -272 1.290
FOOF Perfluoroperoxide 4 torsion A 202 162 -40 1.245
FOOF Perfluoroperoxide 5 B 614 911 297 0.674
NF3 Nitrogen trifluoride 4 E 492 384 -108 1.282
SF4 Sulfur tetrafluoride 3 A1 532 397 -135 1.339
SF4 Sulfur tetrafluoride 4 A1 228 124 -104 1.834
SF4 Sulfur tetrafluoride 7 B1 353 275 -78 1.286
SeF6 Selenium hexafluoride 4 T1u 437 341 -96 1.281
SeF6 Selenium hexafluoride 5 T2g 405 309 -96 1.311
SeF6 Selenium hexafluoride 6 T2u 264 186 -78 1.420
BeF2 Beryllium fluoride 3 Πu 343 260 -82 1.317
BrF3 Bromine trifluoride 3 A1 242 168 -74 1.441
BrF3 Bromine trifluoride 6 B2 350 267 -83 1.313
HSO3F Fluorosulfonic acid 2 A 1486 1195 -291 1.244
HSO3F Fluorosulfonic acid 7 A 562 390 -172 1.441
HSO3F Fluorosulfonic acid 8 A 551 363 -188 1.518
HSO3F Fluorosulfonic acid 9 A 518 352 -166 1.470
HSO3F Fluorosulfonic acid 10 A 409 293 -116 1.396
HSO3F Fluorosulfonic acid 11 A 390 251 -139 1.553
HSO3F Fluorosulfonic acid 12 A 266 188 -78 1.417
BrF5 bromine pentafluoride 3 A1 369 279 -90 1.322
BrF5 bromine pentafluoride 4 B1 312 234 -78 1.333
BrF5 bromine pentafluoride 8 E 415 299 -116 1.386
BrF5 bromine pentafluoride 9 E 237 171 -66 1.384
CaBr2 Calcium dibromide 3 Πu 72 41 -31 1.763
PBr3 Phosphorus tribromide 2 A1 162 119 -43 1.356
PBr3 Phosphorus tribromide 4 E 116 86 -30 1.341
SiBr4 Silicon tetrabromide 1 A1 249 199 -50 1.250
ClF3 Chlorine trifluoride 1 A1 752 593 -159 1.268
ClF3 Chlorine trifluoride 3 A1 328 201 -127 1.633
ClF3 Chlorine trifluoride 4 B1 328 238 -90 1.379
ClF3 Chlorine trifluoride 6 B2 442 278 -164 1.590
SO2Cl2 Sulfuryl chloride 1 A1 1205 912 -293 1.322
SO2Cl2 Sulfuryl chloride 2 A1 577 420 -157 1.374
SO2Cl2 Sulfuryl chloride 3 A1 408 257 -151 1.587
SO2Cl2 Sulfuryl chloride 4 A1 218 113 -105 1.937
SO2Cl2 Sulfuryl chloride 5 A2 282 153 -129 1.841
SO2Cl2 Sulfuryl chloride 6 B1 586 395 -191 1.484
SO2Cl2 Sulfuryl chloride 7 B1 388 228 -160 1.702
SO2Cl2 Sulfuryl chloride 8 B2 1434 1082 -352 1.325
SO2Cl2 Sulfuryl chloride 9 B2 362 209 -153 1.732
ClSSCl Disulfur dichloride 1 A 546 401 -145 1.363
ClSSCl Disulfur dichloride 2 A 466 374 -92 1.247
ClSSCl Disulfur dichloride 3 A 202 142 -60 1.424
ClSSCl Disulfur dichloride 4 torsion A 95 66 -29 1.449
ClSSCl Disulfur dichloride 6 B 244 168 -76 1.452
SiHCl3 Trichlorosilane 3 A1 254 203 -51 1.251
Cl3PO Phosphoryl chloride 2 A1 481 341 -140 1.409
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.466
Cl3PO Phosphoryl chloride 4 E 590 427 -163 1.383
Cl3PO Phosphoryl chloride 5 E 333 243 -90 1.371
Cl3PO Phosphoryl chloride 6 E 187 130 -57 1.437
SiCl4 Silane, tetrachloro- 1 A1 424 341 -83 1.245
O3 Ozone 2 A1 705 552 -153 1.277
OClO- Chlorine dioxide anion 1 A1 790 513 -277 1.540
OClO- Chlorine dioxide anion 2 A1 418 251 -167 1.665
OClO- Chlorine dioxide anion 3 B2 823 589 -234 1.396
OClO Chlorine dioxide 1 A1 946 658 -288 1.438
OClO Chlorine dioxide 2 A1 448 299 -149 1.499
OClO Chlorine dioxide 3 B2 1110 707 -403 1.569
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.265
NO2 Nitrogen dioxide 3 B2 1618 1282 -336 1.262
BCl3+ Boron Trichloride cation 3 E' 1104 698 -405 1.580
NHF2 difluoramine 4 A' 500 402 -98 1.244
S8 Octasulfur 1 A1 475 381 -94 1.248
S8 Octasulfur 2 A1 218 155 -63 1.407
S8 Octasulfur 3 B1 411 300 -111 1.369
S8 Octasulfur 4 B2 243 172 -71 1.415
S8 Octasulfur 5 E1 471 377 -94 1.248
S8 Octasulfur 6 E1 191 139 -52 1.379
S8 Octasulfur 7 E2 475 381 -94 1.246
S8 Octasulfur 8 E2 152 108 -44 1.402
S8 Octasulfur 10 E3 437 339 -98 1.288
S8 Octasulfur 11 E3 248 177 -71 1.403
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.445
SCl2 Sulfur dichloride 1 A1 525 416 -109 1.261
SCl2 Sulfur dichloride 2 A1 208 140 -68 1.485
SCl2 Sulfur dichloride 3 B2 535 411 -124 1.302
SF5 Sulfur pentafluoride 3 A1 554 336 -218 1.650
SF5 Sulfur pentafluoride 8 E 525 337 -188 1.558
SF5 Sulfur pentafluoride 9 E 387 211 -176 1.836
C3O Tricarbon monoxide 5 Π 109 196 87 0.557
Li2O dilithium oxide 3 Πu 112 71 -40 1.565
SiC2 Silicon dicarbide 3 B2 196 -180 -376 -1.090
C3 carbon trimer 3 Πu 63 158 95 0.401
PO2 Phosphorus dioxide 3 B2 1328 940 -387 1.412
P4 Phosphorus tetramer 2 E 361 286 -75 1.261
P4 Phosphorus tetramer 3 T2 467 364 -103 1.283
S3- Sulfur trimer anion 3 B2 594 432 -162 1.374
S3 Sulfur trimer 2 A1 281 439 158 0.640
P2H4 Diphosphine 7 A 169 117 -52 1.446
PI3 Phosphorus triiodide 2 A1 111 88 -23 1.264
PI3 Phosphorus triiodide 4 E 79 61 -18 1.304
H2S2 Disulfane 3 A 515 408 -106 1.260
H2S2 Disulfane 4 torsion A 417 311 -106 1.342
SeF4 Selenium tetrafluoride 4 A1 156 116 -40 1.347
SiI4 silicon tetraiodide 1 A1 168 134 -34 1.257
F3PO Phosphoryl fluoride 5 E 482 364 -118 1.325
F3PO Phosphoryl fluoride 6 E 336 266 -70 1.263
CuF Copper monofluoride 1 Σ 615 879 264 0.700
ND3 Ammonia-d3 2 A1 748 563 -185 1.329
SiCl2 Dichlorosilylene 1 A1 522 417 -104 1.250
SiCl2 Dichlorosilylene 2 A1 201 149 -51 1.343
FSSF Difluorodisulfane 2 A 615 370 -245 1.663
FSSF Difluorodisulfane 3 A 301 173 -128 1.735
FSSF Difluorodisulfane 4 torsion A 183 134 -49 1.370
FSSF Difluorodisulfane 6 B 320 203 -117 1.578
XeF2 Xenon difluoride 1 Σg 517 378 -139 1.367
XeF2 Xenon difluoride 2 Σu 560 450 -110 1.244
XeF2 Xenon difluoride 3 Πu 213 168 -45 1.269
XeF4 Xenon tetrafluoride 1 A1g 554 428 -127 1.296
XeF4 Xenon tetrafluoride 2 A2u 291 220 -71 1.322
XeF4 Xenon tetrafluoride 3 B1g 524 410 -114 1.279
XeF4 Xenon tetrafluoride 5 B2u 216 130 -86 1.664
XeF4 Xenon tetrafluoride 7 Eu 161 127 -34 1.270
NH2- amino anion 1 A1 3122 2536 -586 1.231
NH2- amino anion 3 B2 3190 2564 -627 1.244
SiH2D2 silane-d2 6 B1 2183 1538 -645 1.419
SiH2D2 silane-d2 8 B2 1601 2129 528 0.752
SiH2D2 silane-d2 9 B2 862 685 -177 1.258
SF5Cl sulfur chloropentafluoride 3 A1 603 436 -166 1.382
SF5Cl sulfur chloropentafluoride 4 A1 404 274 -130 1.476
SF5Cl sulfur chloropentafluoride 5 B1 504 331 -173 1.523
SF5Cl sulfur chloropentafluoride 9 E 592 389 -203 1.521
SF5Cl sulfur chloropentafluoride 10 E 441 278 -163 1.584
SF5Cl sulfur chloropentafluoride 11 E 273 151 -122 1.812
SF2 sulfur difluoride 2 A1 355 278 -77 1.275
HSSSH trisulfane 8 B 480 380 -100 1.262
HSSSH trisulfane 5 A' 240 147 -93 1.634
HSSSH trisulfane 8 A" 480 381 -99 1.259
HOClO Chlorous acid 3 A 978 725 -253 1.349
HSiCl Chlorosilylene 3 A' 523 415 -108 1.260
SiCl Clorosilylidyne 1 Σ 531 422 -109 1.258
H3O+ hydronium cation 2 A1 954 462 -493 2.067
SeCl2 Selenium Dichloride 2 A1 153 113 -40 1.348
C2H4O4 Formic acid dimer 2 Ag 2949 2141 -808 1.378
C2H4O4 Formic acid dimer 18 Bu 2939 2398 -540 1.225
C2H4O4 Formic acid dimer 24 Bu 268 408 140 0.657
HS2 Thiosulfeno radical 3 A' 596 439 -157 1.358
ClONO2 Chlorine nitrate 7 A' 273 214 -60 1.280
SiBr+ Silicon monobromide cation 1 Σ 532 414 -118 1.286
NH4 Ammonium radical 2 E 1581 1265 -316 1.250
SCl sulfur monochloride 1 Σ 577 444 -133 1.299
FOO Dioxygen monofluoride radical 1 A' 1487 1086 -401 1.369
PCl phosphorus chloride 1 Σ 547 419 -128 1.304
ClOO chloroperoxy radical 2 A' 414 323 -90 1.279
ClOO chloroperoxy radical 3 A' 201 124 -77 1.625
B4H10 Tetraborane(10) 11 A1 785 552 -233 1.423
B4H10 Tetraborane(10) 12 A1 559 235 -324 2.381
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.659
B4H10 Tetraborane(10) 36 B2 236 371 135 0.637
FSN Thiazyl fluoride 1 A' 1372 1090 -282 1.258
BH3PH3 borane phosphine 5 A1 572 390 -182 1.467
AlCN Aluminum monocyanide 3 Π 132 252 120 0.524
B5H9 pentaborane9 13 B1 240 613 373 0.392
B5H9 pentaborane9 16 B2 1036 784 -252 1.321
B5H9 pentaborane9 18 B2 600 445 -155 1.350
B5H9 pentaborane9 22 E 1409 1079 -330 1.306
BBr Boron monobromide 1 Σ 677 543 -134 1.248
CaS Calcium sulfide 1 Σ 459 338 -121 1.358
BCl boron monochloride 1 Σ 829 661 -168 1.255
SSO Disulfur monoxide 2 A' 679 463 -216 1.466
SSO Disulfur monoxide 3 A' 380 269 -111 1.412
OPCl Phosphorus oxychloride 3 A' 492 231 -261 2.126
H3AlO3 Aluminum hydroxide 8 E' 655 516 -139 1.270
SeBr2 Selenium dibromide 2 A1 105 79 -26 1.328
S2 Sulfur diatomic 1 Σg 720 538 -182 1.339
S2N2 Disulfur dinitride 1 Ag 913 734 -179 1.244
S2N2 Disulfur dinitride 4 B2u 790 521 -269 1.516
S2N2 Disulfur dinitride 6 B3u 474 289 -185 1.638
H2OH2O water dimer 6 A' 311 536 225 0.580
H2OH2O water dimer 7 A' 143 286 143 0.499
H2OH2O water dimer 8 A' 103 203 100 0.507
H2OH2O water dimer 10 A" 523 858 335 0.610
H2OH2O water dimer 11 A" 108 224 116 0.481
H2POH Phosphinous acid 9 A" 375 205 -171 1.835
Mg2 Magnesium diatomic 1 Σg 48 38 -9 1.245
ClOF3 Chlorine trifluoride oxide 1 A' 1222 822 -400 1.487
ClOF3 Chlorine trifluoride oxide 2 A' 694 540 -154 1.285
ClOF3 Chlorine trifluoride oxide 4 A' 482 309 -173 1.558
ClOF3 Chlorine trifluoride oxide 5 A' 319 186 -133 1.716
ClOF3 Chlorine trifluoride oxide 6 A' 224 131 -93 1.713
ClOF3 Chlorine trifluoride oxide 8 A" 499 307 -192 1.623
ClOF3 Chlorine trifluoride oxide 9 A" 412 242 -170 1.700
CHFCl Chlorofluoromethyl radical 6 A 540 332 -208 1.625
C5H6 Propellane 9 A2" 615 472 -143 1.304
ClS2 Sulfur chloride 1 A' 662 475 -187 1.395
ClS2 Sulfur chloride 2 A' 450 354 -96 1.271
ClS2 Sulfur chloride 3 A' 196 150 -46 1.310
ZnCH3 Zinc monomethyl 6 E 315 636 321 0.495
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2191 570 0.740
C2H3NO Nitrosoethylene 11 A' 490 322 -168 1.523
SNO Nitrogen oxide sulfide 3 A' 792 432 -361 1.836
ONNO NO dimer 2 A1 239 468 228 0.512
ONNO NO dimer 3 A1 135 302 168 0.445
ONNO NO dimer 4 torsion A2 117 225 108 0.520
ONNO NO dimer 5 B2 1789 1398 -391 1.280
ONNO NO dimer 6 B2 429 682 252 0.630
INO Nitrosyl iodide 2 A' 216 497 281 0.435
INO Nitrosyl iodide 3 A' 470 241 -229 1.954
SSCl2 Thiothionyl chloride 1 A' 699 512 -187 1.366
AlNC Aluminum isocyanide 3 Π 100 176 76 0.567
SFCl Sulfur chloride fluoride 2 A' 552 410 -142 1.346
SFCl Sulfur chloride fluoride 3 A' 277 185 -92 1.497
ClONO chlorine nitrite 5 A' 270 199 -71 1.354
BrOO Bromine dioxide 1 A' 1487 1099 -388 1.353
HSO3 Hydroxysulfonyl radical 3 A 1296 832 -464 1.558
HSO3 Hydroxysulfonyl radical 4 A 1097 698 -399 1.571
HSO3 Hydroxysulfonyl radical 6 A 538 368 -170 1.462
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.254
ONONO Nitrosyl nitrite 9 B2 380 587 207 0.647
NSO sulfinyl amidogen 1 A' 1202 849 -353 1.416
NSO sulfinyl amidogen 2 A' 1010 545 -465 1.853