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 PBEPBE/6-31G
Calculated values were scaled by 0.9862.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.637
CH3CONH2 Acetamide 20 A 259 420 161 0.617
CH3COOH Acetic acid 18 A" 93 62 -31 1.494
CH3OH Methyl alcohol 12 A" 200 347 147 0.576
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 811 -195 1.240
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 534 -138 1.257
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 289 -93 1.324
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.330
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 556 -139 1.250
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 220 -113 1.512
C2H6O2S Dimethyl sulfone 6 A1 1013 806 -207 1.256
C2H6O2S Dimethyl sulfone 7 A1 703 527 -176 1.334
C2H6O2S Dimethyl sulfone 8 A1 496 340 -156 1.458
C2H6O2S Dimethyl sulfone 9 A1 294 205 -89 1.433
C2H6O2S Dimethyl sulfone 13 A2 326 191 -135 1.710
C2H6O2S Dimethyl sulfone 17 B1 1269 1039 -230 1.221
C2H6O2S Dimethyl sulfone 19 B1 396 260 -136 1.524
C2H6O2S Dimethyl sulfone 20 B1 262 154 -108 1.705
C2H6O2S Dimethyl sulfone 26 B2 771 598 -173 1.290
C2H6O2S Dimethyl sulfone 27 B2 465 293 -172 1.587
C2H4+ Ethylene cation 4 Au 84 -626 -710 -0.134
CH3NH2 methyl amine 9 A' 780 556 -224 1.402
CH3CH2NH2 Ethylamine 13 A' 773 603 -170 1.282
CHONH2 formamide 12 A" 289 513 225 0.562
HNCO Isocyanic acid 4 A' 777 579 -198 1.342
HNCO Isocyanic acid 6 A" 656 531 -125 1.236
CH3COCl Acetyl Chloride 15 A" 166 125 -41 1.332
CBr2F2 Methane, dibromodifluoro- 3 A1 140 294 154 0.477
C2F6 hexafluoroethane 4 A1u 68 51 -17 1.321
C3F8 perfluoropropane 13 A2 276 205 -71 1.345
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 55 -20 1.367
CF2CCl2 difluorodichloroethylene 7 B1 1327 540 -787 2.456
CF2CCl2 difluorodichloroethylene 8 B1 989 308 -681 3.211
CF2CCl2 difluorodichloroethylene 11 B2 564 421 -143 1.340
CF2CCl2 difluorodichloroethylene 12 B2 323 173 -150 1.863
C3H6O 2-Propen-1-ol 24 A 188 105 -84 1.799
CH3OCHO methyl formate 18 A" 130 63 -67 2.052
C4H8O2 1,4-Dioxane 19 Au 288 232 -56 1.241
CO2 Carbon dioxide 3 Πu 667 532 -135 1.253
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.225
C5H8 Cyclopentene 18 A' 254 124 -130 2.041
C2H4O3 trioxolane124 21 B 193 151 -42 1.275
C2H2N4 sym-tetrazine 5 Au 335 272 -63 1.231
C2H2N4 sym-tetrazine 18 B3u 254 77 -177 3.282
N2H4 Hydrazine 12 B 966 528 -438 1.831
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 506 155 0.694
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 320 -889 3.782
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 372 -161 1.432
C6F6 hexafluorobenzene 8 B2g 243 172 -71 1.410
C6F6 hexafluorobenzene 20 E2u 175 128 -47 1.371
C4H6O2 2,3-Butanedione 21 Bg 240 86 -154 2.806
C5H12 Propane, 2,2-dimethyl- 12 T1 203 309 106 0.657
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 16 A" 984 775 -209 1.270
C2H3NO3 Oxamic acid 17 A" 815 666 -149 1.223
C2H3NO3 Oxamic acid 21 A" 162 84 -78 1.927
C3H6O Oxetane 7 A1 1018 831 -187 1.225
C3H6O Oxetane 18 B1 90 53 -36 1.680
C3H6O Oxetane 23 B2 1228 957 -271 1.283
C3O2 Carbon suboxide 7 Πu 61 141 80 0.431
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 176 -51 1.287
CH3ONO Methyl nitrite 9 A' 627 496 -131 1.264
CH3ONO Methyl nitrite 15 A" 186 87 -99 2.136
CH3SSCH3 Disulfide, dimethyl 10 A 509 414 -95 1.229
CH3SSCH3 Disulfide, dimethyl 11 A 240 192 -48 1.249
CH3SSCH3 Disulfide, dimethyl 13 A 117 79 -38 1.473
CH3SSCH3 Disulfide, dimethyl 23 B 274 216 -58 1.267
CaO Calcium monoxide 1 Σ 732 541 -191 1.352
GeO2 Germanium dioxide 3 Πu 196 124 -72 1.578
LiOH lithium hydroxide 3 Π 257 401 145 0.639
SiF2 Silicon difluoride 2 A1 345 263 -82 1.310
SiF2+ Silicon difluoride cation 2 A1 350 226 -124 1.552
SiF2 Silicon difluoride 2 A1 278 212 -66 1.309
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.316
CCl2 dichloromethylene 2 A1 335 270 -66 1.244
CCl2 dichloromethylene 3 B2 758 588 -170 1.289
FCO+ Carbonyl fluoride cation 3 Π 650 476 -174 1.365
C2H Ethynyl radical 3 Π 372 -142 -514 -2.615
CH3OO methylperoxy radical 12 A" 170 122 -48 1.395
CF2 Difluoromethylene 2 A1 667 540 -127 1.236
SF6 Sulfur Hexafluoride 1 A1g 774 564 -209 1.371
SF6 Sulfur Hexafluoride 4 T1u 616 360 -255 1.709
SF6 Sulfur Hexafluoride 5 T2g 525 303 -222 1.731
SF6 Sulfur Hexafluoride 6 T2u 347 195 -152 1.779
CH2OH Hydroxymethyl radical 9 A 234 385 151 0.608
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 879 -257 1.292
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 157 -107 1.679
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.381
SO2F2 Sulfuryl fluoride 1 A1 1269 901 -368 1.408
SO2F2 Sulfuryl fluoride 2 A1 848 615 -233 1.379
SO2F2 Sulfuryl fluoride 3 A1 544 333 -211 1.635
SO2F2 Sulfuryl fluoride 4 A1 385 202 -183 1.909
SO2F2 Sulfuryl fluoride 5 A2 388 215 -173 1.807
SO2F2 Sulfuryl fluoride 6 B1 885 666 -219 1.329
SO2F2 Sulfuryl fluoride 7 B1 539 307 -232 1.753
SO2F2 Sulfuryl fluoride 8 B2 1502 1034 -468 1.453
SO2F2 Sulfuryl fluoride 9 B2 553 319 -234 1.732
OH- hydroxide anion 1 Σ 3738 3066 -672 1.219
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.682
CCl+ carbon monochloride cation 1 Σ 1175 958 -217 1.226
SiH2Cl2 dichlorosilane 4 A1 188 152 -36 1.234
C4H6 Methylenecyclopropane 17 B1 360 287 -73 1.253
SO2 Sulfur dioxide 1 A1 1151 846 -306 1.361
SO2 Sulfur dioxide 2 A1 518 364 -154 1.424
SO2 Sulfur dioxide 3 B2 1362 939 -422 1.450
SO3 Sulfur trioxide 1 A1' 1065 743 -322 1.433
SO3 Sulfur trioxide 2 A2" 498 278 -220 1.790
SO3 Sulfur trioxide 3 E' 1391 955 -436 1.456
SO3 Sulfur trioxide 4 E' 530 336 -194 1.577
HClO4 perchloric acid 2 A' 1307 931 -376 1.404
HClO4 perchloric acid 3 A' 1180 762 -418 1.548
HClO4 perchloric acid 4 A' 1038 659 -379 1.575
HClO4 perchloric acid 5 A' 711 438 -273 1.623
HClO4 perchloric acid 6 A' 569 294 -275 1.933
HClO4 perchloric acid 7 A' 548 275 -273 1.992
HClO4 perchloric acid 8 A' 405 178 -227 2.281
HClO4 perchloric acid 9 A" 1242 765 -477 1.624
HClO4 perchloric acid 10 A" 576 294 -282 1.957
HClO4 perchloric acid 11 A" 408 190 -218 2.145
HClO4 perchloric acid 12 A" 191 -74 -265 -2.574
ClFO3 Perchloryl fluoride 1 A1 1061 672 -389 1.579
ClFO3 Perchloryl fluoride 2 A1 715 481 -234 1.487
ClFO3 Perchloryl fluoride 3 A1 549 279 -270 1.965
ClFO3 Perchloryl fluoride 4 E 1315 779 -536 1.688
ClFO3 Perchloryl fluoride 5 E 589 298 -291 1.975
ClFO3 Perchloryl fluoride 6 E 405 179 -226 2.261
SiO2 silicon dioxide 3 Πu 273 171 -102 1.595
PF5 Phosphorus pentafluoride 1 A1' 816 628 -188 1.299
PF5 Phosphorus pentafluoride 4 A2" 575 402 -173 1.430
PF5 Phosphorus pentafluoride 6 E' 533 371 -162 1.437
PF5 Phosphorus pentafluoride 7 E' 174 136 -38 1.283
PF5 Phosphorus pentafluoride 8 E" 520 345 -175 1.508
HF Hydrogen fluoride 1 Σ 4138 3580 -558 1.156
NH3 Ammonia 2 A1 950 414 -536 2.296
H2SO4 Sulfuric acid 3 A 1136 864 -272 1.315
H2SO4 Sulfuric acid 4 A 831 563 -268 1.476
H2SO4 Sulfuric acid 5 A 548 334 -214 1.639
H2SO4 Sulfuric acid 6 A 422 272 -150 1.552
H2SO4 Sulfuric acid 7 A 379 193 -186 1.963
H2SO4 Sulfuric acid 8 A 224 124 -100 1.803
H2SO4 Sulfuric acid 10 B 1452 1146 -307 1.268
H2SO4 Sulfuric acid 12 B 882 624 -258 1.414
H2SO4 Sulfuric acid 13 B 558 317 -241 1.760
H2SO4 Sulfuric acid 14 B 506 296 -210 1.709
H2SO4 Sulfuric acid 15 B 288 169 -118 1.699
SOCl2 thionyl chloride 1 A' 1251 947 -304 1.321
SOCl2 thionyl chloride 2 A' 492 358 -134 1.374
SOCl2 thionyl chloride 3 A' 344 230 -114 1.498
SOCl2 thionyl chloride 4 A' 194 111 -83 1.742
SOCl2 thionyl chloride 5 A" 455 353 -102 1.288
SOCl2 thionyl chloride 6 A" 284 202 -82 1.407
PCl3 Phosphorus trichloride 1 A1 504 414 -90 1.218
PCl3 Phosphorus trichloride 2 A1 252 187 -65 1.348
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.462
H2O2 Hydrogen peroxide 4 A 371 70 -301 5.277
Cl2 Chlorine diatomic 1 Σg 560 454 -106 1.233
MgF2 Magnesium fluoride 3 Πu 165 109 -56 1.520
F2O Difluorine monoxide 2 A1 461 366 -95 1.260
F2SO Thionyl Fluoride 1 A' 1335 991 -344 1.347
F2SO Thionyl Fluoride 2 A' 808 638 -170 1.266
F2SO Thionyl Fluoride 3 A' 530 336 -195 1.579
F2SO Thionyl Fluoride 4 A' 378 195 -183 1.935
F2SO Thionyl Fluoride 6 A" 393 255 -138 1.542
NF3 Nitrogen trifluoride 2 A1 647 505 -142 1.282
NF3 Nitrogen trifluoride 4 E 492 370 -122 1.329
PF3 Phosphorus trifluoride 2 A1 487 335 -152 1.453
PF3 Phosphorus trifluoride 4 E 344 234 -110 1.468
SF4 Sulfur tetrafluoride 1 A1 892 678 -214 1.315
SF4 Sulfur tetrafluoride 3 A1 532 326 -206 1.630
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.488
SF4 Sulfur tetrafluoride 5 A2 412 303 -109 1.358
SF4 Sulfur tetrafluoride 6 B1 865 701 -163 1.233
SF4 Sulfur tetrafluoride 7 B1 353 230 -123 1.535
SF4 Sulfur tetrafluoride 9 B2 475 338 -137 1.406
SiF4 Silicon tetrafluoride 1 A1 800 657 -143 1.217
SiF4 Silicon tetrafluoride 2 E 268 202 -66 1.325
SiF4 Silicon tetrafluoride 4 T2 389 306 -83 1.271
SeF6 Selenium hexafluoride 1 A1g 707 565 -142 1.250
SeF6 Selenium hexafluoride 4 T1u 437 306 -131 1.429
SeF6 Selenium hexafluoride 5 T2g 405 278 -127 1.457
SeF6 Selenium hexafluoride 6 T2u 264 173 -91 1.527
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.239
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.239
AsF5 Arsenic pentafluoride 6 E' 372 296 -76 1.256
AsF5 Arsenic pentafluoride 8 E" 386 308 -78 1.254
BrF3 Bromine trifluoride 1 A1 675 508 -167 1.328
BrF3 Bromine trifluoride 2 A1 552 445 -107 1.242
BrF3 Bromine trifluoride 3 A1 242 129 -113 1.876
BrF3 Bromine trifluoride 4 B1 242 191 -51 1.268
BrF3 Bromine trifluoride 6 B2 350 221 -129 1.585
HSO3F Fluorosulfonic acid 2 A 1486 1123 -363 1.323
HSO3F Fluorosulfonic acid 3 A 1243 988 -255 1.258
HSO3F Fluorosulfonic acid 4 A 1150 881 -269 1.305
HSO3F Fluorosulfonic acid 5 A 896 646 -250 1.387
HSO3F Fluorosulfonic acid 6 A 823 586 -237 1.403
HSO3F Fluorosulfonic acid 7 A 562 333 -229 1.688
HSO3F Fluorosulfonic acid 8 A 551 312 -239 1.765
HSO3F Fluorosulfonic acid 9 A 518 309 -209 1.676
HSO3F Fluorosulfonic acid 10 A 409 260 -149 1.571
HSO3F Fluorosulfonic acid 11 A 390 200 -190 1.949
HSO3F Fluorosulfonic acid 12 A 266 145 -121 1.834
FNO3 Fluorine nitrate 7 A' 303 222 -81 1.362
BrF5 bromine pentafluoride 1 A1 683 504 -179 1.356
BrF5 bromine pentafluoride 2 A1 587 452 -135 1.299
BrF5 bromine pentafluoride 3 A1 369 212 -157 1.737
BrF5 bromine pentafluoride 4 B1 312 201 -111 1.551
BrF5 bromine pentafluoride 5 B2 535 433 -102 1.237
BrF5 bromine pentafluoride 6 B2 281 143 -138 1.965
BrF5 bromine pentafluoride 8 E 415 256 -159 1.619
BrF5 bromine pentafluoride 9 E 237 138 -99 1.718
ClF3 Chlorine trifluoride 1 A1 752 567 -185 1.327
ClF3 Chlorine trifluoride 3 A1 328 112 -216 2.917
ClF3 Chlorine trifluoride 5 B2 702 567 -135 1.237
ClF3 Chlorine trifluoride 6 B2 442 107 -335 4.113
Cl2O Dichlorine monoxide 2 A1 296 236 -60 1.254
Cl2O Dichlorine monoxide 3 B2 686 558 -128 1.230
SO2Cl2 Sulfuryl chloride 1 A1 1205 850 -355 1.418
SO2Cl2 Sulfuryl chloride 2 A1 577 384 -193 1.501
SO2Cl2 Sulfuryl chloride 3 A1 408 246 -162 1.661
SO2Cl2 Sulfuryl chloride 4 A1 218 113 -105 1.932
SO2Cl2 Sulfuryl chloride 5 A2 282 161 -121 1.747
SO2Cl2 Sulfuryl chloride 6 B1 586 384 -202 1.525
SO2Cl2 Sulfuryl chloride 7 B1 388 226 -162 1.719
SO2Cl2 Sulfuryl chloride 8 B2 1434 993 -441 1.445
SO2Cl2 Sulfuryl chloride 9 B2 362 210 -152 1.725
ZnCN Zinc monocyanide 3 Π 212 109 -103 1.952
N2O Nitrous oxide 3 Π 596 453 -143 1.316
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.244
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.250
NCl3 nitrogen trichloride 2 A1 349 276 -73 1.263
NCl3 nitrogen trichloride 3 E 642 505 -137 1.270
NCl3 nitrogen trichloride 4 E 257 199 -58 1.293
Cl3PO Phosphoryl chloride 1 A1 1322 1027 -295 1.288
Cl3PO Phosphoryl chloride 2 A1 481 356 -125 1.351
Cl3PO Phosphoryl chloride 3 A1 266 190 -76 1.401
Cl3PO Phosphoryl chloride 4 E 590 443 -147 1.331
Cl3PO Phosphoryl chloride 5 E 333 236 -97 1.410
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.433
SiCl4 Silane, tetrachloro- 1 A1 424 342 -82 1.240
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.287
SiCl4 Silane, tetrachloro- 4 T2 221 178 -43 1.239
PCl5 Phosphorus pentachloride 1 A1' 395 296 -99 1.334
PCl5 Phosphorus pentachloride 2 A1' 370 231 -139 1.605
PCl5 Phosphorus pentachloride 3 A2" 465 370 -95 1.257
PCl5 Phosphorus pentachloride 4 A2" 299 225 -74 1.328
PCl5 Phosphorus pentachloride 5 E' 592 443 -149 1.335
PCl5 Phosphorus pentachloride 6 E' 273 196 -77 1.390
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.654
PCl5 Phosphorus pentachloride 8 E" 261 192 -69 1.362
O3 Ozone 3 B2 1042 824 -218 1.265
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.243
N2O4 Dinitrogen tetroxide 9 B2u 265 175 -90 1.518
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.471
SCl2 Sulfur dichloride 1 A1 525 424 -101 1.239
SCl2 Sulfur dichloride 2 A1 208 147 -61 1.412
SCl2 Sulfur dichloride 3 B2 535 415 -120 1.291
SF5 Sulfur pentafluoride 1 A1 892 707 -184 1.260
SF5 Sulfur pentafluoride 2 A1 633 505 -128 1.252
SF5 Sulfur pentafluoride 3 A1 554 215 -338 2.570
SF5 Sulfur pentafluoride 7 E 818 670 -148 1.220
SF5 Sulfur pentafluoride 8 E 525 267 -257 1.963
SF5 Sulfur pentafluoride 9 E 387 186 -201 2.082
SiF+ silicon monofluoride cation 1 Σ 1051 842 -209 1.249
C3 carbon trimer 3 Πu 63 148 85 0.429
CaOH Calcium monohydroxide 2 Σ 353 567 215 0.622
CaOH Calcium monohydroxide 3 Π 609 367 -242 1.659
Cu2 Copper dimer 1 Σg 265 403 138 0.657
S3- Sulfur trimer anion 3 B2 594 443 -151 1.340
S3 Sulfur trimer 1 A1 581 465 -116 1.249
S3 Sulfur trimer 2 A1 281 198 -83 1.416
S3 Sulfur trimer 3 B2 680 504 -176 1.350
P2H4 H2PPH2 7 A 169 126 -43 1.341
GaCl3 Gallium trichloride 2 A2" 143 117 -26 1.219
H2S2 Disulfane 3 A 515 421 -94 1.223
F3PO Phosphoryl fluoride 1 A1 1417 1115 -302 1.270
F3PO Phosphoryl fluoride 2 A1 873 668 -205 1.306
F3PO Phosphoryl fluoride 3 A1 472 334 -138 1.415
F3PO Phosphoryl fluoride 4 E 991 809 -182 1.225
F3PO Phosphoryl fluoride 5 E 482 318 -164 1.516
F3PO Phosphoryl fluoride 6 E 336 218 -118 1.539
ND3 Ammonia-d3 2 A1 748 318 -430 2.353
SiCl2 Dichlorosilylene 2 A1 201 148 -52 1.354
KrF2 Krypton difluoride 1 Σg 449 367 -82 1.225
KrF2 Krypton difluoride 2 Σu 593 481 -111 1.231
KrF2 Krypton difluoride 3 Πu 235 157 -78 1.495
SiH- silicon monohydride anion 1 Σ 2175 1622 -553 1.341
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
SF5Cl sulfur chloropentafluoride 2 A1 707 536 -171 1.318
SF5Cl sulfur chloropentafluoride 3 A1 602 387 -215 1.554
SF5Cl sulfur chloropentafluoride 4 A1 402 264 -138 1.523
SF5Cl sulfur chloropentafluoride 5 B1 625 290 -335 2.155
SF5Cl sulfur chloropentafluoride 7 B2 505 196 -309 2.578
SF5Cl sulfur chloropentafluoride 9 E 579 338 -241 1.711
SF5Cl sulfur chloropentafluoride 10 E 441 253 -188 1.745
SF5Cl sulfur chloropentafluoride 11 E 397 151 -246 2.624
SF2 sulfur difluoride 2 A1 355 240 -115 1.481
HPO HPO 2 A' 1188 948 -240 1.254
SO Sulfur monoxide 1 Σ 1151 913 -238 1.261
SO+ sulfur monoxide cation 1 Σ 1360 1024 -336 1.328
HOClO Chlorous acid 3 A 978 756 -222 1.294
HOClO Chlorous acid 4 A 592 465 -126 1.271
H3O+ hydronium cation 2 A1 954 588 -367 1.624
ZnH2 Zinc hydride 3 Πu 633 479 -154 1.322
PO Phosphorus monoxide 1 Σ 1233 990 -243 1.246
PO+ phosphorus monoxide cation 1 Σ 1405 1124 -281 1.251
C2H4O4 Formic acid dimer 2 Ag 2949 2388 -561 1.235
C2H4O4 Formic acid dimer 13 Au 1050 92 -958 11.461
HS2 Thiosulfeno radical 3 A' 596 474 -122 1.257
ClONO2 Chlorine nitrate 7 A' 273 189 -84 1.445
H2O3 Hydrogen trioxide 8 B 776 626 -151 1.241
SiF3 Silicon trifluoride radical 2 A1 406 309 -97 1.316
SiF3 Silicon trifluoride radical 4 E 290 217 -73 1.339
SCl sulfur monochloride 1 Σ 577 468 -109 1.233
CaCl calcium monochloride 1 Σ 368 296 -71 1.241
PF+ phosphorus monofluoride cation 1 Σ 1053 833 -221 1.265
AsCl Arsenic monochloride 1 Σ 443 351 -92 1.260
BCl boron monochloride 1 Σ 840 687 -153 1.222
SSO Disulfur monoxide 1 A' 1166 866 -300 1.347
SSO Disulfur monoxide 2 A' 679 499 -180 1.362
SSO Disulfur monoxide 3 A' 380 271 -109 1.404
OBrO OBrO 1 A1 799 613 -187 1.305
OBrO OBrO 2 A1 312 239 -73 1.307
OBrO OBrO 3 B2 849 628 -221 1.352
BrOBr Bromine oxide 3 B2 629 514 -115 1.223
H2POH Phosphinous acid 6 A' 797 650 -147 1.227
H2POH Phosphinous acid 9 A" 375 210 -165 1.789
Mg2 Magnesium diatomic 1 Σg 51 94 43 0.541
SF3 Sulfur trifluoride 1 A' 844 692 -152 1.220
ZnCH3 Zinc monomethyl 6 E 315 630 315 0.500
ClONO chlorine nitrite 5 A' 270 141 -129 1.912
CH3BO Borane, methyloxo- 7 E 897 1440 543 0.623
HSO3 HOSO2 2 A 1309 1024 -285 1.278
HSO3 HOSO2 3 A 1296 772 -524 1.679
HSO3 HOSO2 4 A 1097 749 -348 1.464
HSO3 HOSO2 5 A 759 527 -232 1.440
HSO3 HOSO2 6 A 538 339 -199 1.587
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.241