return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/CEP-31G
Calculated values were scaled by 0.9684.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
CH3CONH2 Acetamide 20 A 259 407 149 0.635
CH3OH Methyl alcohol 12 A" 200 312 112 0.641
CH3COCH3 Acetone 12 A2 77 43 -34 1.801
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 702 -304 1.434
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 274 -108 1.396
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 224 -84 1.377
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 234 -99 1.423
C2H6O2S Dimethyl sulfone 6 A1 1013 713 -300 1.421
C2H6O2S Dimethyl sulfone 7 A1 703 531 -172 1.323
C2H6O2S Dimethyl sulfone 8 A1 496 292 -204 1.697
C2H6O2S Dimethyl sulfone 9 A1 294 196 -98 1.503
C2H6O2S Dimethyl sulfone 13 A2 326 205 -121 1.587
C2H6O2S Dimethyl sulfone 17 B1 1269 1003 -266 1.266
C2H6O2S Dimethyl sulfone 19 B1 396 245 -151 1.615
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.813
C2H6O2S Dimethyl sulfone 26 B2 771 612 -159 1.261
C2H6O2S Dimethyl sulfone 27 B2 465 287 -178 1.618
C2H4+ Ethylene cation 4 Au 84 -363 -447 -0.231
CH3NH2 methyl amine 9 A' 780 535 -245 1.457
CH3SH+ Methanethiol cation 8 A' 687 549 -138 1.250
CH3CH2NH2 Ethylamine 13 A' 773 563 -210 1.373
CHONH2 formamide 12 A" 289 500 211 0.577
HNCO Isocyanic acid 4 A' 777 541 -235 1.435
HNCO Isocyanic acid 5 A' 577 318 -259 1.813
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 217 -59 1.274
CH3NO2 Methane, nitro- 11 A" 1583 3097 1514 0.511
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.468
C2F6 hexafluoroethane 4 A1u 68 49 -19 1.382
C3F8 perfluoropropane 13 A2 276 201 -75 1.373
CH3COOCH3 methyl acetate 26 A" 136 101 -35 1.340
CH3COOCH3 methyl acetate 27 A" 110 53 -57 2.087
CF2CCl2 difluorodichloroethylene 7 B1 1327 495 -832 2.682
CF2CCl2 difluorodichloroethylene 8 B1 989 301 -688 3.286
CF2CCl2 difluorodichloroethylene 11 B2 564 410 -154 1.376
CF2CCl2 difluorodichloroethylene 12 B2 323 166 -157 1.951
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.877
C5H12 Pentane 23 A2 131 101 -30 1.299
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 153 -40 1.262
C4H9N Pyrrolidine 36 A" 65 31 -34 2.124
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.304
C2Cl4 Tetrachloroethylene 4 Au 110 89 -21 1.242
C5H8 Cyclopentene 18 A' 254 160 -94 1.592
C4H8 cyclobutane 6 A1 199 152 -47 1.310
C2H4O3 trioxolane124 21 B 193 131 -62 1.475
N2H4 Hydrazine 6 A 780 600 -180 1.300
N2H4 Hydrazine 12 B 966 555 -411 1.742
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 304 -905 3.981
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 367 -166 1.452
C6F6 hexafluorobenzene 8 B2g 243 168 -75 1.444
C6F6 hexafluorobenzene 20 E2u 175 125 -50 1.400
C4H6O2 2,3-Butanedione 21 Bg 240 88 -152 2.731
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.695
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.311
C2H3NO3 Oxamic acid 16 A" 984 764 -220 1.287
C2H3NO3 Oxamic acid 17 A" 815 638 -177 1.277
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.419
C3H6O Oxetane 23 B2 1228 955 -273 1.285
C3O2 Carbon suboxide 7 Πu 61 172 111 0.355
HCNO fulminic acid 5 Π 224 354 130 0.633
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.300
CH3SSCH3 Disulfide, dimethyl 11 A 240 191 -49 1.259
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.585
CH3SSCH3 Disulfide, dimethyl 23 B 274 215 -59 1.273
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 111 -27 1.243
CH3SiH3 methyl silane 6 A2 187 148 -39 1.264
CaO Calcium monoxide 1 Σ 732 553 -179 1.323
LiOH lithium hydroxide 3 Π 257 479 222 0.536
SiF2 Silicon difluoride 2 A1 345 277 -68 1.245
SiF2+ Silicon difluoride cation 2 A1 350 215 -135 1.631
SiF2 Silicon difluoride 2 A1 278 189 -89 1.471
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
Si2H6 disilane 4 A1u 131 102 -29 1.284
CCl2 dichloromethylene 2 A1 335 269 -66 1.246
FCO+ Carbonyl fluoride cation 3 Π 650 494 -156 1.317
C2H Ethynyl radical 3 Π 372 753 382 0.493
CH3OO methylperoxy radical 12 A" 170 104 -66 1.629
C4H9N Cyclobutylamine 21 A' 174 137 -37 1.273
SF6 Sulfur Hexafluoride 1 A1g 774 535 -239 1.446
SF6 Sulfur Hexafluoride 2 Eg 642 509 -133 1.261
SF6 Sulfur Hexafluoride 4 T1u 616 367 -249 1.677
SF6 Sulfur Hexafluoride 5 T2g 525 313 -212 1.675
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.634
CH2OH Hydroxymethyl radical 9 A 234 351 117 0.667
ClCO carbonyl monochloride 3 A' 335 238 -97 1.407
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 165 -99 1.598
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 111 -247 3.236
SO2F2 Sulfuryl fluoride 1 A1 1269 813 -456 1.561
SO2F2 Sulfuryl fluoride 2 A1 848 592 -256 1.431
SO2F2 Sulfuryl fluoride 3 A1 544 301 -243 1.805
SO2F2 Sulfuryl fluoride 4 A1 385 208 -177 1.848
SO2F2 Sulfuryl fluoride 5 A2 388 205 -183 1.892
SO2F2 Sulfuryl fluoride 6 B1 885 624 -261 1.419
SO2F2 Sulfuryl fluoride 7 B1 539 281 -258 1.918
SO2F2 Sulfuryl fluoride 8 B2 1502 907 -595 1.656
SO2F2 Sulfuryl fluoride 9 B2 553 301 -252 1.836
HCCF Fluoroacetylene 5 Π 367 292 -75 1.258
H2CCCCH2 Butatriene 16 B3g 330 163 -167 2.021
SiH2Cl2 dichlorosilane 4 A1 188 150 -38 1.252
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.292
SeO2 Selenium dioxide 2 A1 373 285 -88 1.308
SO2 Sulfur dioxide 1 A1 1151 845 -306 1.362
SO2 Sulfur dioxide 2 A1 518 362 -156 1.432
SO2 Sulfur dioxide 3 B2 1362 919 -442 1.481
SO3 Sulfur trioxide 1 A1' 1065 703 -362 1.516
SO3 Sulfur trioxide 2 A2" 498 247 -251 2.020
SO3 Sulfur trioxide 3 E' 1391 882 -509 1.578
SO3 Sulfur trioxide 4 E' 530 300 -230 1.767
C2Cl2 dichloroacetylene 4 Πg 333 193 -140 1.726
HClO4 perchloric acid 2 A' 1307 999 -308 1.308
HClO4 perchloric acid 3 A' 1180 672 -508 1.755
HClO4 perchloric acid 4 A' 1038 592 -446 1.754
HClO4 perchloric acid 5 A' 711 449 -262 1.583
HClO4 perchloric acid 6 A' 569 267 -302 2.133
HClO4 perchloric acid 7 A' 548 255 -293 2.148
HClO4 perchloric acid 8 A' 405 192 -213 2.108
HClO4 perchloric acid 9 A" 1242 670 -572 1.855
HClO4 perchloric acid 10 A" 576 267 -309 2.160
HClO4 perchloric acid 11 A" 408 198 -210 2.065
HClO4 perchloric acid 12 A" 191 44 -147 4.379
ClFO3 Perchloryl fluoride 1 A1 1061 614 -447 1.728
ClFO3 Perchloryl fluoride 2 A1 715 480 -235 1.490
ClFO3 Perchloryl fluoride 3 A1 549 254 -295 2.164
ClFO3 Perchloryl fluoride 4 E 1315 687 -628 1.914
ClFO3 Perchloryl fluoride 5 E 589 270 -319 2.182
ClFO3 Perchloryl fluoride 6 E 405 185 -220 2.186
PF5 Phosphorus pentafluoride 1 A1' 816 586 -230 1.392
PF5 Phosphorus pentafluoride 4 A2" 575 408 -167 1.410
PF5 Phosphorus pentafluoride 5 E' 1024 802 -222 1.278
PF5 Phosphorus pentafluoride 6 E' 533 371 -162 1.435
PF5 Phosphorus pentafluoride 7 E' 174 107 -67 1.626
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.463
NH3 Ammonia 2 A1 950 416 -534 2.284
H2SO4 Sulfuric acid 3 A 1136 773 -363 1.469
H2SO4 Sulfuric acid 4 A 831 566 -266 1.470
H2SO4 Sulfuric acid 5 A 548 313 -235 1.753
H2SO4 Sulfuric acid 6 A 422 283 -139 1.492
H2SO4 Sulfuric acid 7 A 379 223 -155 1.696
H2SO4 Sulfuric acid 8 A 224 175 -49 1.277
H2SO4 Sulfuric acid 10 B 1452 1114 -338 1.304
H2SO4 Sulfuric acid 11 B 1157 851 -306 1.359
H2SO4 Sulfuric acid 12 B 882 612 -270 1.440
H2SO4 Sulfuric acid 13 B 558 301 -257 1.852
H2SO4 Sulfuric acid 14 B 506 288 -218 1.756
H2SO4 Sulfuric acid 15 B 288 193 -95 1.491
SOCl2 thionyl chloride 1 A' 1251 912 -339 1.372
SOCl2 thionyl chloride 2 A' 492 370 -122 1.329
SOCl2 thionyl chloride 3 A' 344 244 -100 1.412
SOCl2 thionyl chloride 4 A' 194 122 -72 1.596
SOCl2 thionyl chloride 5 A" 455 362 -93 1.256
SOCl2 thionyl chloride 6 A" 284 205 -79 1.382
PCl3 Phosphorus trichloride 2 A1 252 189 -63 1.334
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.431
H2O2 Hydrogen peroxide 4 A 371 61 -310 6.053
KBr Potassium Bromide 1 Σ 213 171 -42 1.249
HN3 hydrogen azide 6 A" 607 486 -121 1.250
MgF2 Magnesium fluoride 3 Πu 165 116 -49 1.426
F2SO Thionyl Fluoride 1 A' 1335 955 -380 1.398
F2SO Thionyl Fluoride 2 A' 808 625 -183 1.294
F2SO Thionyl Fluoride 3 A' 530 335 -196 1.584
F2SO Thionyl Fluoride 4 A' 378 213 -165 1.774
F2SO Thionyl Fluoride 5 A" 747 590 -157 1.266
F2SO Thionyl Fluoride 6 A" 393 254 -138 1.545
FOOF Perfluoroperoxide 1 A 1210 936 -274 1.293
PF3 Phosphorus trifluoride 1 A1 892 706 -186 1.264
PF3 Phosphorus trifluoride 2 A1 487 337 -150 1.445
PF3 Phosphorus trifluoride 3 E 860 694 -166 1.240
PF3 Phosphorus trifluoride 4 E 344 247 -97 1.392
SF4 Sulfur tetrafluoride 1 A1 892 669 -223 1.333
SF4 Sulfur tetrafluoride 3 A1 532 332 -200 1.601
SF4 Sulfur tetrafluoride 4 A1 228 102 -126 2.226
SF4 Sulfur tetrafluoride 5 A2 412 316 -96 1.304
SF4 Sulfur tetrafluoride 6 B1 865 667 -197 1.296
SF4 Sulfur tetrafluoride 7 B1 353 237 -116 1.492
SF4 Sulfur tetrafluoride 9 B2 475 350 -125 1.355
SiF4 Silicon tetrafluoride 1 A1 800 625 -175 1.280
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.370
SiF4 Silicon tetrafluoride 4 T2 389 300 -89 1.296
SeF6 Selenium hexafluoride 1 A1g 707 528 -179 1.338
SeF6 Selenium hexafluoride 4 T1u 437 310 -127 1.410
SeF6 Selenium hexafluoride 5 T2g 405 283 -122 1.433
SeF6 Selenium hexafluoride 6 T2u 264 192 -72 1.374
AsF3 Arsenic trifluoride 2 A1 337 266 -71 1.268
AsF3 Arsenic trifluoride 4 E 262 209 -53 1.254
AsF3 Arsenic trifluoride 4 E 262 209 -53 1.254
AsF5 Arsenic pentafluoride 1 A1' 734 569 -165 1.291
AsF5 Arsenic pentafluoride 6 E' 372 293 -79 1.271
AsF5 Arsenic pentafluoride 7 E' 123 96 -27 1.278
AsF5 Arsenic pentafluoride 8 E" 386 306 -80 1.260
BrF3 Bromine trifluoride 3 A1 242 161 -81 1.503
BrF3 Bromine trifluoride 6 B2 350 253 -97 1.381
HSO3F Fluorosulfonic acid 2 A 1486 1103 -383 1.348
HSO3F Fluorosulfonic acid 3 A 1243 884 -359 1.407
HSO3F Fluorosulfonic acid 4 A 1150 794 -356 1.448
HSO3F Fluorosulfonic acid 5 A 896 611 -285 1.467
HSO3F Fluorosulfonic acid 6 A 823 575 -248 1.432
HSO3F Fluorosulfonic acid 7 A 562 306 -256 1.834
HSO3F Fluorosulfonic acid 8 A 551 296 -255 1.864
HSO3F Fluorosulfonic acid 9 A 518 288 -230 1.797
HSO3F Fluorosulfonic acid 10 A 409 251 -158 1.626
HSO3F Fluorosulfonic acid 11 A 390 220 -170 1.773
HSO3F Fluorosulfonic acid 12 A 266 149 -117 1.786
KF Potassium Fluoride 1 Σ 428 345 -83 1.240
BrF5 bromine pentafluoride 1 A1 683 521 -162 1.312
BrF5 bromine pentafluoride 2 A1 587 464 -123 1.266
BrF5 bromine pentafluoride 3 A1 369 245 -124 1.507
BrF5 bromine pentafluoride 4 B1 312 219 -93 1.424
BrF5 bromine pentafluoride 6 B2 281 151 -130 1.855
BrF5 bromine pentafluoride 8 E 415 271 -144 1.531
BrF5 bromine pentafluoride 9 E 237 167 -70 1.423
ClF3 Chlorine trifluoride 1 A1 752 596 -156 1.262
ClF3 Chlorine trifluoride 3 A1 328 185 -143 1.775
ClF3 Chlorine trifluoride 4 B1 328 224 -104 1.465
ClF3 Chlorine trifluoride 6 B2 442 279 -163 1.586
SO2Cl2 Sulfuryl chloride 1 A1 1205 783 -422 1.538
SO2Cl2 Sulfuryl chloride 2 A1 577 378 -199 1.528
SO2Cl2 Sulfuryl chloride 3 A1 408 247 -161 1.651
SO2Cl2 Sulfuryl chloride 4 A1 218 123 -95 1.766
SO2Cl2 Sulfuryl chloride 5 A2 282 165 -117 1.709
SO2Cl2 Sulfuryl chloride 6 B1 586 399 -187 1.469
SO2Cl2 Sulfuryl chloride 7 B1 388 228 -160 1.705
SO2Cl2 Sulfuryl chloride 8 B2 1434 886 -548 1.619
SO2Cl2 Sulfuryl chloride 9 B2 362 218 -144 1.664
N2O Nitrous oxide 3 Π 596 433 -163 1.377
S2Cl2 Disulfur dichloride 1 A 546 438 -108 1.247
S2Cl2 Disulfur dichloride 3 A 202 151 -51 1.334
S2Cl2 Disulfur dichloride 4 A 95 73 -22 1.303
S2Cl2 Disulfur dichloride 6 B 244 177 -67 1.377
SiHCl3 Trichlorosilane 2 A1 499 399 -100 1.251
SiHCl3 Trichlorosilane 3 A1 254 199 -55 1.273
SiHCl3 Trichlorosilane 6 E 176 140 -36 1.262
Cl3PO Phosphoryl chloride 1 A1 1322 969 -353 1.364
Cl3PO Phosphoryl chloride 2 A1 481 354 -127 1.357
Cl3PO Phosphoryl chloride 3 A1 266 185 -81 1.441
Cl3PO Phosphoryl chloride 4 E 590 447 -143 1.320
Cl3PO Phosphoryl chloride 5 E 333 229 -104 1.455
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.428
SiCl4 Silane, tetrachloro- 1 A1 424 328 -96 1.292
SiCl4 Silane, tetrachloro- 2 E 150 115 -35 1.300
SiCl4 Silane, tetrachloro- 4 T2 221 173 -48 1.277
PCl5 Phosphorus pentachloride 1 A1' 395 292 -103 1.353
PCl5 Phosphorus pentachloride 2 A1' 370 235 -135 1.576
PCl5 Phosphorus pentachloride 3 A2" 465 373 -92 1.246
PCl5 Phosphorus pentachloride 4 A2" 299 221 -78 1.351
PCl5 Phosphorus pentachloride 5 E' 592 437 -155 1.353
PCl5 Phosphorus pentachloride 6 E' 273 195 -78 1.397
PCl5 Phosphorus pentachloride 7 E' 100 59 -41 1.683
PCl5 Phosphorus pentachloride 8 E" 261 189 -72 1.381
OClO Chlorine dioxide 1 A1 946 665 -281 1.422
OClO Chlorine dioxide 2 A1 448 268 -180 1.674
OClO Chlorine dioxide 3 B2 1110 682 -428 1.627
GeCl2 Germanium dichloride 2 A1 160 128 -32 1.253
S8 Octasulfur 2 A1 218 167 -51 1.305
S8 Octasulfur 3 B1 411 316 -95 1.301
S8 Octasulfur 4 B2 243 189 -54 1.287
S8 Octasulfur 6 E1 191 150 -41 1.273
S8 Octasulfur 8 E2 152 115 -37 1.317
S8 Octasulfur 10 E3 437 352 -85 1.240
S8 Octasulfur 11 E3 248 191 -57 1.297
N2O4 Dinitrogen tetroxide 9 B2u 265 214 -51 1.240
N2O3 Dinitrogen trioxide 9 A" 63 122 59 0.516
SCl2 Sulfur dichloride 2 A1 208 151 -57 1.378
SCl2 Sulfur dichloride 3 B2 535 426 -109 1.257
SF5 Sulfur pentafluoride 1 A1 892 681 -211 1.310
SF5 Sulfur pentafluoride 2 A1 633 472 -161 1.340
SF5 Sulfur pentafluoride 3 A1 554 264 -289 2.094
SF5 Sulfur pentafluoride 7 E 818 606 -212 1.349
SF5 Sulfur pentafluoride 8 E 525 282 -243 1.863
SF5 Sulfur pentafluoride 9 E 387 191 -196 2.026
SiF silicon monofluoride 1 Σ 857 678 -179 1.265
SiF+ silicon monofluoride cation 1 Σ 1051 791 -259 1.328
Li2O dilithium oxide 3 Πu 112 172 60 0.649
C3 carbon trimer 3 Πu 63 330 267 0.192
MgOH magnesium hydroxide 3 Π 188 340 152 0.553
PO2 Phosphorus dioxide 1 A1 1076 801 -275 1.343
PO2 Phosphorus dioxide 2 A1 397 302 -95 1.316
PO2 Phosphorus dioxide 3 B2 1328 745 -582 1.781
CaOH Calcium monohydroxide 2 Σ 353 537 184 0.657
C4 Carbon tetramer 4 Πg 323 482 159 0.670
P4 Phosphorus tetramer 2 E 361 291 -70 1.240
P4 Phosphorus tetramer 3 T2 467 376 -91 1.242
S3- Sulfur trimer anion 3 B2 594 457 -137 1.299
S3 Sulfur trimer 2 A1 281 198 -83 1.419
S3 Sulfur trimer 3 B2 680 529 -151 1.285
P2H4 H2PPH2 7 A 169 132 -37 1.283
Fe(CO)5 Iron pentacarbonyl 15 E' 74 47 -27 1.584
H2S2 Disulfane 4 A 417 321 -97 1.302
SiH3Cl chlorosilane 3 A1 551 443 -108 1.243
F3PO Phosphoryl fluoride 1 A1 1417 1049 -368 1.351
F3PO Phosphoryl fluoride 2 A1 873 624 -249 1.400
F3PO Phosphoryl fluoride 3 A1 472 327 -145 1.442
F3PO Phosphoryl fluoride 4 E 991 751 -240 1.320
F3PO Phosphoryl fluoride 5 E 482 306 -176 1.573
F3PO Phosphoryl fluoride 6 E 336 218 -118 1.543
AlFCl2 Aluminum dichloride fluoride 2 A1 450 361 -89 1.246
ND3 Ammonia-d3 2 A1 748 319 -429 2.348
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.320
AlCl Aluminum monochloride 1 Σ 482 381 -101 1.264
KrF2 Krypton difluoride 3 Πu 235 172 -63 1.367
SiH- silicon monohydride anion 1 Σ 2175 1632 -543 1.333
SF5Cl sulfur chloropentafluoride 1 A1 855 679 -176 1.259
SF5Cl sulfur chloropentafluoride 2 A1 707 508 -199 1.391
SF5Cl sulfur chloropentafluoride 3 A1 602 400 -202 1.505
SF5Cl sulfur chloropentafluoride 4 A1 402 276 -126 1.456
SF5Cl sulfur chloropentafluoride 5 B1 625 300 -325 2.086
SF5Cl sulfur chloropentafluoride 7 B2 505 211 -294 2.395
SF5Cl sulfur chloropentafluoride 9 E 579 349 -230 1.659
SF5Cl sulfur chloropentafluoride 10 E 441 266 -175 1.660
SF5Cl sulfur chloropentafluoride 11 E 397 165 -232 2.412
SF2 sulfur difluoride 2 A1 355 244 -111 1.455
AlF2Cl Aluminum chloride difluoride 3 A1 250 201 -49 1.242
AlF2Cl Aluminum chloride difluoride 6 B2 200 158 -42 1.270
HPO HPO 2 A' 1188 944 -244 1.258
SO+ sulfur monoxide cation 1 Σ 1360 1048 -312 1.297
HOClO Chlorous acid 3 A 978 693 -285 1.411
SiCl Clorosilylidyne 1 Σ 536 422 -114 1.270
H3O+ hydronium cation 2 A1 954 662 -292 1.441
AlO Aluminum monoxide 1 Σ 979 783 -197 1.251
C2H4O4 Formic acid dimer 13 Au 1050 99 -951 10.600
HS2 Thiosulfeno radical 3 A' 596 476 -120 1.253
ClONO2 Chlorine nitrate 7 A' 273 207 -67 1.322
SiF3 Silicon trifluoride radical 1 A1 835 659 -176 1.266
SiF3 Silicon trifluoride radical 2 A1 406 308 -98 1.317
SiF3 Silicon trifluoride radical 4 E 290 215 -75 1.347
GeF+ Germanium monofluoride cation 1 Σ 816 657 -159 1.242
CaCl calcium monochloride 1 Σ 368 290 -78 1.268
PF phosphorus monofluoride 1 Σ 847 676 -171 1.252
PF+ phosphorus monofluoride cation 1 Σ 1053 786 -267 1.340
PCl phosphorus chloride 1 Σ 551 441 -110 1.250
ClOO chloroperoxy radical 2 A' 414 182 -232 2.279
ClOO chloroperoxy radical 3 A' 201 87 -115 2.324
AsCl Arsenic monochloride 1 Σ 443 354 -89 1.251
BCl boron monochloride 1 Σ 840 677 -163 1.241
SSO Disulfur monoxide 1 A' 1166 851 -316 1.371
SSO Disulfur monoxide 2 A' 679 526 -153 1.292
SSO Disulfur monoxide 3 A' 380 277 -103 1.374
OBrO OBrO 1 A1 799 618 -181 1.293
OBrO OBrO 2 A1 312 225 -88 1.390
OBrO OBrO 3 B2 849 589 -260 1.441
H2POH Phosphinous acid 6 A' 797 631 -166 1.263
H2POH Phosphinous acid 9 A" 375 248 -128 1.516
Mg2 Magnesium diatomic 1 Σg 51 36 -15 1.419
ClOF3 Chlorine trifluoride oxide 1 A' 1222 762 -460 1.604
ClOF3 Chlorine trifluoride oxide 2 A' 694 509 -185 1.362
ClOF3 Chlorine trifluoride oxide 3 A' 489 394 -95 1.240
ClOF3 Chlorine trifluoride oxide 4 A' 482 271 -211 1.778
ClOF3 Chlorine trifluoride oxide 5 A' 319 181 -138 1.758
ClOF3 Chlorine trifluoride oxide 6 A' 224 119 -105 1.881
ClOF3 Chlorine trifluoride oxide 8 A" 499 293 -206 1.701
ClOF3 Chlorine trifluoride oxide 9 A" 412 238 -174 1.730
SF3 Sulfur trifluoride 1 A' 844 678 -165 1.244
ClS2 Sulfur chloride 1 A' 662 523 -139 1.265
ClS2 Sulfur chloride 2 A' 450 355 -95 1.268
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.536
ClONO chlorine nitrite 5 A' 270 172 -98 1.572
CH3BO Borane, methyloxo- 7 E 897 1439 542 0.623