National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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
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
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
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
COBr2 Carbonic dibromide 6 B2 512 314 -198 1.633
COBr2 Carbonic dibromide 4 B1 757 483 -274 1.567
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
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1627 -1343 1.826
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1440 -1489 2.034
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1371 -354 1.258
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1197 -261 1.218
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1172 -269 1.229
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1045 -341 1.327
C5H8O Methyl cyclopropyl ketone 10 A' 1352 958 -394 1.411
C5H8O Methyl cyclopropyl ketone 11 A' 1201 900 -301 1.335
C5H8O Methyl cyclopropyl ketone 12 A' 1170 736 -434 1.589
C5H8O Methyl cyclopropyl ketone 13 A' 1096 369 -727 2.972
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3058 2030 0.336
C5H8O Methyl cyclopropyl ketone 31 A" 865 1430 565 0.605
C5H8O Methyl cyclopropyl ketone 32 A" 822 1184 362 0.694
C5H8O Methyl cyclopropyl ketone 33 A" 601 1031 430 0.583
C5H8O Methyl cyclopropyl ketone 34 A" 265 591 326 0.448
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
CCl2 dichloromethylene 2 A1 335 270 -66 1.244
CCl2 dichloromethylene 3 B2 758 588 -170 1.289
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.316
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
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
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
CH2OH Hydroxymethyl radical 9 A 234 385 151 0.608
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 -673 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
SeS Selenium monosulfide 1 Σ 556 451 -105 1.233
C2Cl2+ dichloroacetylene cation 5 Πu 233 163 -70 1.432
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
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
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
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
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
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
ZnCN Zinc monocyanide 3 Π 212 109 -103 1.952
N2O Nitrous oxide 3 Π 596 453 -143 1.316
Cl3PO Phosphoryl chloride 1 A1 1322 1027 -295 1.288
Cl3PO Phosphoryl chloride 2 A1 481 356 -125 1.351
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
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.433
Cl3PO Phosphoryl chloride 5 E 333 236 -97 1.410
Cl3PO Phosphoryl chloride 4 E 590 443 -147 1.331
Cl3PO Phosphoryl chloride 3 A1 266 190 -76 1.401
SiHCl3 Trichlorosilane 6 E 176 141 -35 1.250
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.244
SO2Cl2 Sulfuryl chloride 9 B2 362 210 -152 1.725
SO2Cl2 Sulfuryl chloride 8 B2 1434 993 -441 1.445
SO2Cl2 Sulfuryl chloride 7 B1 388 226 -162 1.719
SO2Cl2 Sulfuryl chloride 6 B1 586 384 -202 1.525
SO2Cl2 Sulfuryl chloride 5 A2 282 161 -121 1.747
SO2Cl2 Sulfuryl chloride 4 A1 218 113 -105 1.932
SO2Cl2 Sulfuryl chloride 3 A1 408 246 -162 1.661
SO2Cl2 Sulfuryl chloride 2 A1 577 384 -193 1.501
SO2Cl2 Sulfuryl chloride 1 A1 1205 850 -355 1.418
FNO3 Fluorine nitrate 7 A' 303 222 -81 1.362
AsF5 Arsenic pentafluoride 8 E" 386 308 -78 1.254
AsF5 Arsenic pentafluoride 6 E' 372 296 -76 1.256
C3 carbon trimer 3 Πu 63 148 85 0.429
Cu2 Copper dimer 1 Σg 265 403 138 0.657
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
H2O2 Hydrogen peroxide 4 A 371 70 -301 5.277
P2H4 H2PPH2 7 A 169 126 -43 1.341
GaCl3 Gallium trichloride 2 A2" 143 117 -26 1.219
SOCl2 thionyl chloride 6 A" 284 202 -82 1.407
SOCl2 thionyl chloride 5 A" 455 353 -102 1.288
SOCl2 thionyl chloride 4 A' 194 111 -83 1.742
SOCl2 thionyl chloride 3 A' 344 230 -114 1.498
SOCl2 thionyl chloride 2 A' 492 358 -134 1.374
SOCl2 thionyl chloride 1 A' 1251 947 -304 1.321
H2SO4 Sulfuric acid 15 B 288 169 -118 1.699
H2SO4 Sulfuric acid 14 B 506 296 -210 1.709
H2SO4 Sulfuric acid 13 B 558 317 -241 1.760
H2SO4 Sulfuric acid 12 B 882 624 -258 1.414
H2SO4 Sulfuric acid 10 B 1452 1146 -307 1.268
H2SO4 Sulfuric acid 8 A 224 124 -100 1.803
H2SO4 Sulfuric acid 7 A 379 193 -186 1.963
H2SO4 Sulfuric acid 6 A 422 272 -150 1.552
H2SO4 Sulfuric acid 5 A 548 334 -214 1.639
H2SO4 Sulfuric acid 4 A 831 563 -268 1.476
H2SO4 Sulfuric acid 3 A 1136 864 -272 1.315
NH3 Ammonia 2 A1 950 414 -536 2.296
BF3+ boron trifluoride cation 4 E' 411 229 -182 1.795
BF3+ boron trifluoride cation 3 E' 1662 991 -671 1.677
ClFO3 Perchloryl fluoride 6 E 405 179 -226 2.261
ClFO3 Perchloryl fluoride 5 E 589 298 -291 1.975
ClFO3 Perchloryl fluoride 4 E 1315 779 -536 1.688
ClFO3 Perchloryl fluoride 3 A1 549 279 -270 1.965
ClFO3 Perchloryl fluoride 2 A1 715 481 -234 1.487
ClFO3 Perchloryl fluoride 1 A1 1061 672 -389 1.579
HClO4 perchloric acid 12 A" 191 -74 -265 -2.574
HClO4 perchloric acid 11 A" 408 190 -218 2.145
HClO4 perchloric acid 10 A" 576 294 -282 1.957
HClO4 perchloric acid 9 A" 1242 765 -477 1.624
HClO4 perchloric acid 8 A' 405 178 -227 2.281
HClO4 perchloric acid 7 A' 548 275 -273 1.992
HClO4 perchloric acid 6 A' 569 294 -275 1.933
HClO4 perchloric acid 5 A' 711 438 -273 1.623
HClO4 perchloric acid 4 A' 1038 659 -379 1.575
HClO4 perchloric acid 3 A' 1180 762 -418 1.548
HClO4 perchloric acid 2 A' 1307 931 -376 1.404
NCl3 nitrogen trichloride 4 E 257 199 -58 1.293
NCl3 nitrogen trichloride 3 E 642 505 -137 1.270
NCl3 nitrogen trichloride 2 A1 349 276 -73 1.263
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.243
HSO3F Fluorosulfonic acid 12 A 266 145 -121 1.834
HSO3F Fluorosulfonic acid 11 A 390 200 -190 1.949
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.471
S3- Sulfur trimer anion 3 B2 594 443 -151 1.340
O3 Ozone 3 B2 1042 824 -218 1.265
SeF6 Selenium hexafluoride 6 T2u 264 173 -91 1.527
SeF6 Selenium hexafluoride 5 T2g 405 278 -127 1.457
SeF6 Selenium hexafluoride 4 T1u 437 306 -131 1.429
SeF6 Selenium hexafluoride 1 A1g 707 565 -142 1.250
N2O4 Dinitrogen tetroxide 9 B2u 265 175 -90 1.518
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
F2SO Thionyl Fluoride 6 A" 393 255 -138 1.542
F2SO Thionyl Fluoride 4 A' 378 195 -183 1.935
F2SO Thionyl Fluoride 3 A' 530 336 -195 1.579
F2SO Thionyl Fluoride 2 A' 808 638 -170 1.266
F2SO Thionyl Fluoride 1 A' 1335 991 -344 1.347
CaOH Calcium monohydroxide 2 Σ 353 567 215 0.622
CaOH Calcium monohydroxide 3 Π 609 367 -242 1.659
H2S2 Disulfane 3 A 515 420 -95 1.225
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
SiH- silicon monohydride anion 1 Σ 2175 1622 -553 1.341
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
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
H3O+ hydronium cation 2 A1 954 588 -367 1.624
PO Phosphorus monoxide 1 Σ 1233 990 -243 1.246
PO+ phosphorus monoxide cation 1 Σ 1405 1124 -281 1.251
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
SiCl3 trichlorosilyl radical 1 A1 470 374 -96 1.257
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
H2OH2O water dimer 6 A' 311 465 154 0.669
H2OH2O water dimer 7 A' 143 239 96 0.597
H2OH2O water dimer 8 A' 103 150 47 0.685
H2OH2O water dimer 10 A" 523 781 258 0.670
H2OH2O water dimer 11 A" 108 174 66 0.621
Mg2 Magnesium diatomic 1 Σg 51 94 43 0.541
ClONO chlorine nitrite 5 A' 270 141 -129 1.912
BrOBr Bromine oxide 3 B2 629 514 -115 1.223
OBrO OBrO 3 B2 849 628 -221 1.352
OBrO OBrO 2 A1 312 239 -73 1.307
OBrO OBrO 1 A1 799 613 -187 1.305
HS2 Thiosulfeno radical 3 A' 596 474 -122 1.257
ZnH2 Zinc hydride 3 Πu 633 479 -154 1.322
HOClO Chlorous acid 4 A 592 465 -126 1.271
HOClO Chlorous acid 3 A 978 756 -222 1.294
SF5Cl sulfur chloropentafluoride 11 E 397 151 -246 2.624
SF5Cl sulfur chloropentafluoride 10 E 441 253 -188 1.745
SF5Cl sulfur chloropentafluoride 9 E 579 338 -241 1.711
SF5Cl sulfur chloropentafluoride 7 B2 505 196 -309 2.578
SF5Cl sulfur chloropentafluoride 5 B1 625 290 -335 2.155
SF5Cl sulfur chloropentafluoride 4 A1 402 264 -138 1.523
SF5Cl sulfur chloropentafluoride 3 A1 602 387 -215 1.554
SF5Cl sulfur chloropentafluoride 2 A1 707 536 -171 1.318
KrF2 Krypton difluoride 3 Πu 235 157 -78 1.495
KrF2 Krypton difluoride 2 Σu 593 481 -111 1.231
KrF2 Krypton difluoride 1 Σg 449 367 -82 1.225
CH3BO Borane, methyloxo- 7 E 897 1440 543 0.623
ClONO2 Chlorine nitrate 7 A' 273 189 -84 1.445
ZnCH3 Zinc monomethyl 6 E 315 630 315 0.500
H2POH Phosphinous acid 9 A" 375 210 -165 1.789
H2POH Phosphinous acid 6 A' 797 650 -147 1.227
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
SiF3 Silicon trifluoride radical 4 E 290 217 -73 1.339
SiF3 Silicon trifluoride radical 2 A1 406 309 -97 1.316
H2O3 Hydrogen trioxide 8 B 776 626 -151 1.241
SF2 sulfur difluoride 2 A1 355 240 -115 1.481
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.241
SF3 Sulfur trifluoride 1 A' 844 692 -152 1.220