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 MP2/SDD
Calculated values were scaled by 0.9653.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 213 68 0.679
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.696
CH3CONH2 Acetamide 20 A 259 410 151 0.632
CH3COOH Acetic acid 11 A' 657 522 -135 1.258
CH3COOH Acetic acid 18 A" 93 71 -22 1.314
CH3OH Methyl alcohol 12 A" 200 325 125 0.615
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 769 -237 1.308
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 299 -83 1.276
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 238 -70 1.294
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 260 -73 1.279
C2H6O2S Dimethyl sulfone 7 A1 703 553 -150 1.272
C2H6O2S Dimethyl sulfone 8 A1 496 352 -144 1.411
C2H6O2S Dimethyl sulfone 9 A1 294 210 -84 1.397
C2H6O2S Dimethyl sulfone 13 A2 326 237 -89 1.374
C2H6O2S Dimethyl sulfone 19 B1 396 275 -121 1.438
C2H6O2S Dimethyl sulfone 20 B1 262 182 -80 1.436
C2H6O2S Dimethyl sulfone 27 B2 465 337 -128 1.379
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.695
CHONH2 formamide 12 A" 289 467 178 0.619
HNCO Isocyanic acid 4 A' 777 594 -183 1.307
CS2 Carbon disulfide 3 Πu 397 283 -114 1.402
CCl2O Phosgene 2 A1 567 454 -113 1.248
CBr2F2 Methane, dibromodifluoro- 3 A1 140 299 159 0.469
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COOCH3 methyl acetate 27 A" 110 38 -72 2.901
C10H8 naphthalene 27 B2g 770 565 -205 1.364
C6H4O2 parabenzoquinone 30 B3u 109 81 -27 1.338
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.846
C5H12 Pentane 23 A2 131 93 -38 1.402
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 134 -59 1.435
C4H9N Pyrrolidine 19 A' 299 238 -61 1.258
C4H9N Pyrrolidine 36 A" 65 47 -18 1.390
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
CH3NHCH3 Dimethylamine 24 A" 257 204 -53 1.261
C2Cl4 Tetrachloroethylene 4 Au 110 85 -25 1.292
C2Cl4 Tetrachloroethylene 7 B2g 512 394 -118 1.300
C5H8 Cyclopentene 18 A' 254 87 -167 2.926
C2H3N3 1H-1,2,4-Triazole 14 A" 990 772 -218 1.282
C2H4O3 trioxolane124 21 B 193 146 -47 1.318
CH2NN diazomethane 6 B1 406 50 -356 8.097
COFCl Carbonic chloride fluoride 2 A' 1095 875 -220 1.252
COFCl Carbonic chloride fluoride 3 A' 776 621 -155 1.251
CF2O Carbonic difluoride 5 B2 1249 992 -257 1.258
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.303
C5H12 Propane, 2,2-dimethyl- 4 A2 198 148 -50 1.334
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.299
C2H3NO3 Oxamic acid 16 A" 984 755 -229 1.304
C2H3NO3 Oxamic acid 17 A" 815 625 -190 1.304
C2H3NO3 Oxamic acid 18 A" 745 587 -158 1.269
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.582
C3H6O Oxetane 7 A1 1018 791 -227 1.286
C3H6O Oxetane 8 A1 908 728 -180 1.247
C3H6O Oxetane 18 B1 90 37 -53 2.438
C3H6O Oxetane 23 B2 1228 935 -293 1.314
C3O2 Carbon suboxide 7 Πu 61 112 51 0.543
HCNO fulminic acid 5 Π 224 -345 -569 -0.650
C5H8 1,4-Pentadiene 16 A 137 278 141 0.494
C5H8 1,4-Pentadiene 17 A 102 73 -29 1.398
COBr2 Carbonic dibromide 4 B1 757 460 -297 1.645
COBr2 Carbonic dibromide 6 B2 512 318 -194 1.611
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 181 -46 1.255
CH3SSCH3 Disulfide, dimethyl 10 A 509 399 -110 1.275
CH3SSCH3 Disulfide, dimethyl 13 A 117 69 -48 1.689
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1546 -1424 1.921
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1457 -1472 2.010
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1154 -287 1.249
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1081 -305 1.282
C5H8O Methyl cyclopropyl ketone 10 A' 1352 964 -388 1.403
C5H8O Methyl cyclopropyl ketone 11 A' 1201 858 -343 1.400
C5H8O Methyl cyclopropyl ketone 12 A' 1170 719 -451 1.626
C5H8O Methyl cyclopropyl ketone 13 A' 1096 356 -740 3.078
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3040 2012 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1450 585 0.597
C5H8O Methyl cyclopropyl ketone 32 A" 822 1201 379 0.685
C5H8O Methyl cyclopropyl ketone 33 A" 601 1049 448 0.573
C5H8O Methyl cyclopropyl ketone 34 A" 265 574 309 0.461
C4N2 2-Butynedinitrile 3 Σg 692 551 -141 1.256
CaO Calcium monoxide 1 Σ 732 508 -224 1.440
GeO2 Germanium dioxide 3 Πu 196 151 -44 1.293
LiOH lithium hydroxide 3 Π 257 484 227 0.530
SiF2+ Silicon difluoride cation 2 A1 350 250 -100 1.399
SiF2 Silicon difluoride 2 A1 278 223 -56 1.249
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.396
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.643
CCl2 dichloromethylene 2 A1 335 269 -66 1.245
CCl2 dichloromethylene 3 B2 758 580 -178 1.307
FCO Carbonyl fluoride 1 A' 1862 2576 715 0.723
FCO Carbonyl fluoride 2 A' 1026 790 -236 1.299
FCO+ Carbonyl fluoride cation 3 Π 650 491 -159 1.323
C2H Ethynyl radical 3 Π 372 816 445 0.455
CH3OO methylperoxy radical 12 A" 170 115 -55 1.482
SF6 Sulfur Hexafluoride 1 A1g 774 510 -263 1.516
SF6 Sulfur Hexafluoride 2 Eg 642 492 -150 1.304
SF6 Sulfur Hexafluoride 3 T1u 948 702 -245 1.349
SF6 Sulfur Hexafluoride 4 T1u 616 375 -240 1.641
SF6 Sulfur Hexafluoride 5 T2g 525 324 -201 1.622
SF6 Sulfur Hexafluoride 6 T2u 347 210 -137 1.652
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
HCO Formyl radical 1 A' 2434 3401 967 0.716
HCO Formyl radical 2 A' 1868 2299 431 0.813
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 847 -289 1.340
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 121 -143 2.178
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 86 -272 4.167
SO2F2 Sulfuryl fluoride 2 A1 848 557 -291 1.523
SO2F2 Sulfuryl fluoride 3 A1 544 362 -182 1.503
SO2F2 Sulfuryl fluoride 4 A1 385 219 -166 1.760
SO2F2 Sulfuryl fluoride 5 A2 388 231 -157 1.683
SO2F2 Sulfuryl fluoride 6 B1 885 575 -310 1.540
SO2F2 Sulfuryl fluoride 7 B1 539 325 -214 1.658
SO2F2 Sulfuryl fluoride 8 B2 1502 1189 -313 1.264
SO2F2 Sulfuryl fluoride 9 B2 553 346 -207 1.597
CH3CO Acetyl radical 4 A' 1420 3050 1630 0.466
NF2 Difluoroamino radical 3 B2 942 1346 403 0.700
CF Fluoromethylidyne 1 Σ 1308 1026 -282 1.275
CCl carbon monochloride 1 Σ 877 671 -206 1.308
C4H6 Methylenecyclopropane 17 B1 360 263 -97 1.369
SeO2 Selenium dioxide 2 A1 373 295 -77 1.261
SO2 Sulfur dioxide 1 A1 1151 905 -247 1.272
SO2 Sulfur dioxide 2 A1 518 393 -125 1.319
SO3 Sulfur trioxide 1 A1' 1065 844 -221 1.262
SO3 Sulfur trioxide 2 A2" 498 299 -199 1.665
SO3 Sulfur trioxide 4 E' 530 373 -157 1.421
SeS Selenium monosulfide 1 Σ 556 410 -145 1.353
I2+ Iodine diatomic cation 1 Σg 240 169 -71 1.423
C2Cl2+ dichloroacetylene cation 5 Πu 233 156 -77 1.496
HClO4 perchloric acid 2 A' 1307 863 -444 1.515
HClO4 perchloric acid 3 A' 1180 715 -465 1.651
HClO4 perchloric acid 4 A' 1038 656 -382 1.582
HClO4 perchloric acid 5 A' 711 414 -297 1.717
HClO4 perchloric acid 6 A' 569 336 -233 1.694
HClO4 perchloric acid 7 A' 548 271 -277 2.025
HClO4 perchloric acid 8 A' 405 198 -207 2.046
HClO4 perchloric acid 9 A" 1242 667 -575 1.861
HClO4 perchloric acid 10 A" 576 346 -230 1.666
HClO4 perchloric acid 11 A" 408 212 -196 1.921
HClO4 perchloric acid 12 A" 191 131 -60 1.462
ClFO3 Perchloryl fluoride 1 A1 1061 812 -249 1.306
ClFO3 Perchloryl fluoride 2 A1 715 350 -365 2.040
ClFO3 Perchloryl fluoride 3 A1 549 140 -409 3.910
ClFO3 Perchloryl fluoride 4 E 1315 778 -537 1.690
ClFO3 Perchloryl fluoride 5 E 589 334 -255 1.762
ClFO3 Perchloryl fluoride 6 E 405 157 -248 2.577
SiO2 silicon dioxide 3 Πu 273 181 -92 1.508
BF3+ boron trifluoride cation 4 E' 411 330 -81 1.245
PF5 Phosphorus pentafluoride 1 A1' 816 625 -191 1.305
PF5 Phosphorus pentafluoride 4 A2" 575 432 -143 1.330
PF5 Phosphorus pentafluoride 6 E' 533 397 -136 1.343
PF5 Phosphorus pentafluoride 7 E' 174 135 -39 1.286
PF5 Phosphorus pentafluoride 8 E" 520 377 -143 1.379
NH3 Ammonia 2 A1 950 649 -301 1.464
H2SO4 Sulfuric acid 4 A 831 552 -280 1.506
H2SO4 Sulfuric acid 5 A 548 376 -172 1.459
H2SO4 Sulfuric acid 6 A 422 331 -91 1.274
H2SO4 Sulfuric acid 7 A 379 257 -121 1.471
H2SO4 Sulfuric acid 10 B 1452 1154 -299 1.259
H2SO4 Sulfuric acid 12 B 882 592 -290 1.489
H2SO4 Sulfuric acid 13 B 558 355 -203 1.572
H2SO4 Sulfuric acid 14 B 506 338 -168 1.498
H2SO4 Sulfuric acid 15 B 288 188 -99 1.529
SOCl2 thionyl chloride 2 A' 492 318 -174 1.546
SOCl2 thionyl chloride 3 A' 344 223 -121 1.542
SOCl2 thionyl chloride 4 A' 194 90 -104 2.146
SOCl2 thionyl chloride 5 A" 455 318 -137 1.433
SOCl2 thionyl chloride 6 A" 284 190 -94 1.494
PCl3 Phosphorus trichloride 1 A1 504 388 -116 1.301
PCl3 Phosphorus trichloride 2 A1 252 185 -67 1.363
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.468
H2O2 Hydrogen peroxide 4 A 371 44 -327 8.477
N2 Nitrogen diatomic 1 Σg 2359 1769 -590 1.334
O2 Oxygen diatomic 1 Σg 1580 928 -652 1.703
O2+ diatomic oxygen cation 1 Σg 1906 523 -1383 3.647
Cl2 Chlorine diatomic 1 Σg 560 439 -121 1.275
HNO2 Nitrous acid 2 A' 1700 1322 -377 1.285
HNO2 Nitrous acid 5 A' 596 476 -120 1.251
HN3 hydrogen azide 4 A' 1151 902 -248 1.275
HN3 hydrogen azide 6 A" 607 457 -150 1.327
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.255
F2O Difluorine monoxide 2 A1 461 361 -100 1.276
F2SO Thionyl Fluoride 2 A' 808 533 -276 1.518
F2SO Thionyl Fluoride 3 A' 530 346 -185 1.535
F2SO Thionyl Fluoride 4 A' 378 192 -186 1.968
F2SO Thionyl Fluoride 5 A" 747 488 -259 1.532
F2SO Thionyl Fluoride 6 A" 393 263 -129 1.492
FOOF Perfluoroperoxide 1 A 1210 747 -463 1.619
NF3 Nitrogen trifluoride 2 A1 647 508 -139 1.275
NF3 Nitrogen trifluoride 4 E 492 381 -111 1.291
PF3 Phosphorus trifluoride 2 A1 487 366 -121 1.331
PF3 Phosphorus trifluoride 4 E 344 266 -78 1.291
SF4 Sulfur tetrafluoride 1 A1 892 652 -239 1.367
SF4 Sulfur tetrafluoride 2 A1 558 446 -112 1.250
SF4 Sulfur tetrafluoride 3 A1 532 355 -177 1.498
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.481
SF4 Sulfur tetrafluoride 6 B1 865 655 -210 1.321
SF4 Sulfur tetrafluoride 7 B1 353 250 -103 1.413
SF4 Sulfur tetrafluoride 9 B2 475 367 -108 1.293
SiF4 Silicon tetrafluoride 2 E 268 211 -57 1.268
SeF6 Selenium hexafluoride 1 A1g 707 533 -174 1.327
SeF6 Selenium hexafluoride 3 T1u 780 622 -158 1.253
SeF6 Selenium hexafluoride 4 T1u 437 317 -120 1.377
SeF6 Selenium hexafluoride 5 T2g 405 297 -108 1.366
SeF6 Selenium hexafluoride 6 T2u 264 192 -72 1.373
AsF5 Arsenic pentafluoride 1 A1' 734 587 -147 1.250
AsH3+ Arsine cation 2 A1 452 691 239 0.654
MgCl2 Magnesium dichloride 3 Πu 110 86 -24 1.273
BrF3 Bromine trifluoride 1 A1 675 540 -135 1.249
BrF3 Bromine trifluoride 2 A1 552 436 -116 1.266
BrF3 Bromine trifluoride 3 A1 242 160 -82 1.513
BrF3 Bromine trifluoride 4 B1 242 195 -47 1.243
BrF3 Bromine trifluoride 6 B2 350 263 -87 1.329
HSO3F Fluorosulfonic acid 2 A 1486 1177 -309 1.262
HSO3F Fluorosulfonic acid 5 A 896 591 -305 1.517
HSO3F Fluorosulfonic acid 6 A 823 499 -324 1.650
HSO3F Fluorosulfonic acid 7 A 562 381 -181 1.475
HSO3F Fluorosulfonic acid 8 A 551 352 -199 1.566
HSO3F Fluorosulfonic acid 9 A 518 320 -198 1.618
HSO3F Fluorosulfonic acid 10 A 409 252 -157 1.626
HSO3F Fluorosulfonic acid 11 A 390 231 -159 1.686
HSO3F Fluorosulfonic acid 12 A 266 46 -220 5.754
FNO Nitrosyl fluoride 3 A' 520 405 -115 1.283
FNO3 Fluorine nitrate 5 A' 633 423 -210 1.497
FNO3 Fluorine nitrate 6 A' 455 287 -168 1.587
FNO3 Fluorine nitrate 7 A' 303 194 -109 1.559
FNO3 Fluorine nitrate 8 A" 709 522 -187 1.359
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.564
BrF5 bromine pentafluoride 1 A1 683 488 -195 1.400
BrF5 bromine pentafluoride 2 A1 587 408 -179 1.437
BrF5 bromine pentafluoride 3 A1 369 249 -120 1.481
BrF5 bromine pentafluoride 4 B1 312 218 -94 1.434
BrF5 bromine pentafluoride 5 B2 535 410 -125 1.306
BrF5 bromine pentafluoride 6 B2 281 149 -132 1.883
BrF5 bromine pentafluoride 8 E 415 279 -136 1.486
BrF5 bromine pentafluoride 9 E 237 171 -66 1.385
ClF Chlorine monofluoride 1 Σ 783 626 -158 1.252
ClF+ clorine monofluoride cation 1 Σ 870 1851 981 0.470
ClF3 Chlorine trifluoride 1 A1 752 586 -166 1.283
ClF3 Chlorine trifluoride 2 A1 529 263 -266 2.013
ClF3 Chlorine trifluoride 3 A1 328 83 -245 3.944
ClF3 Chlorine trifluoride 4 B1 328 190 -138 1.730
ClF3 Chlorine trifluoride 6 B2 442 225 -217 1.965
Cl2O Dichlorine monoxide 1 A1 639 480 -159 1.330
Cl2O Dichlorine monoxide 2 A1 296 230 -66 1.289
SO2Cl2 Sulfuryl chloride 2 A1 577 421 -156 1.372
SO2Cl2 Sulfuryl chloride 3 A1 408 220 -188 1.858
SO2Cl2 Sulfuryl chloride 4 A1 218 104 -114 2.094
SO2Cl2 Sulfuryl chloride 5 A2 282 153 -129 1.842
SO2Cl2 Sulfuryl chloride 6 B1 586 389 -197 1.506
SO2Cl2 Sulfuryl chloride 7 B1 388 216 -172 1.799
SO2Cl2 Sulfuryl chloride 9 B2 362 211 -151 1.716
BrOCl BrOCl 2 A' 560 446 -113 1.253
N2O Nitrous oxide 2 Σ 1298 1033 -265 1.257
N2O Nitrous oxide 3 Π 596 453 -143 1.316
S2Cl2 Disulfur dichloride 1 A 546 390 -156 1.400
S2Cl2 Disulfur dichloride 2 A 466 362 -104 1.289
S2Cl2 Disulfur dichloride 3 A 202 138 -64 1.468
S2Cl2 Disulfur dichloride 4 A 95 63 -32 1.504
S2Cl2 Disulfur dichloride 6 B 244 167 -77 1.460
NCl3 nitrogen trichloride 1 A1 538 426 -112 1.262
NCl3 nitrogen trichloride 2 A1 349 278 -71 1.254
NCl3 nitrogen trichloride 4 E 257 202 -55 1.275
Cl3PO Phosphoryl chloride 2 A1 481 327 -154 1.469
Cl3PO Phosphoryl chloride 3 A1 266 184 -82 1.445
Cl3PO Phosphoryl chloride 4 E 590 426 -164 1.386
Cl3PO Phosphoryl chloride 5 E 333 242 -91 1.376
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.458
SiCl4 Silane, tetrachloro- 1 A1 424 339 -85 1.252
PCl5 Phosphorus pentachloride 1 A1' 395 278 -117 1.423
PCl5 Phosphorus pentachloride 2 A1' 370 236 -134 1.566
PCl5 Phosphorus pentachloride 4 A2" 299 218 -81 1.370
PCl5 Phosphorus pentachloride 5 E' 592 430 -162 1.377
PCl5 Phosphorus pentachloride 6 E' 273 192 -81 1.425
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.566
PCl5 Phosphorus pentachloride 8 E" 261 185 -76 1.413
O3 Ozone 3 B2 1042 3057 2015 0.341
OClO Chlorine dioxide 1 A1 946 710 -236 1.332
OClO Chlorine dioxide 2 A1 448 314 -134 1.425
OClO Chlorine dioxide 3 B2 1110 534 -576 2.080
GeCl2 Germanium dichloride 2 A1 160 126 -34 1.266
SiO Silicon monoxide 1 Σ 1242 989 -253 1.255
NO Nitric oxide 1 Σ 1904 4482 2578 0.425
NO+ nitric oxide cation 1 Σ 2377 1564 -813 1.520
NO2 Nitrogen dioxide 3 B2 1618 2623 1005 0.617
S8 Octasulfur 1 A1 475 351 -124 1.355
S8 Octasulfur 2 A1 218 148 -70 1.472
S8 Octasulfur 4 B2 243 176 -67 1.382
S8 Octasulfur 5 E1 471 352 -119 1.339
S8 Octasulfur 6 E1 191 134 -57 1.424
S8 Octasulfur 7 E2 475 367 -108 1.293
S8 Octasulfur 8 E2 152 110 -42 1.379
S8 Octasulfur 11 E3 248 174 -74 1.422
N2O4 Dinitrogen tetroxide 3 Ag 265 185 -80 1.430
N2O4 Dinitrogen tetroxide 7 B2g 657 505 -152 1.302
N2O4 Dinitrogen tetroxide 9 B2u 265 120 -145 2.213
N2O4 Dinitrogen tetroxide 11 B3g 480 356 -124 1.348
N2O4 Dinitrogen tetroxide 12 B3u 425 316 -109 1.347
N2O3 Dinitrogen trioxide 5 A' 627 442 -185 1.419
N2O3 Dinitrogen trioxide 7 A' 205 79 -126 2.596
N2O3 Dinitrogen trioxide 8 A" 414 331 -83 1.250
N2O3 Dinitrogen trioxide 9 A" 63 168 105 0.376
SCl2 Sulfur dichloride 1 A1 525 399 -126 1.315
SCl2 Sulfur dichloride 2 A1 208 141 -67 1.480
SCl2 Sulfur dichloride 3 B2 535 414 -121 1.294
NS Mononitrogen monosulfide 1 Σ 1219 738 -481 1.652
NS+ nitrogen sulfide cation 1 Σ 1415 831 -584 1.702
VO Vanadium monoxide 1 Σ 1011 2200 1189 0.460
C3 carbon trimer 3 Πu 63 245 181 0.259
C5H5- cylopentadienyl anion 4 A2" 710 559 -151 1.271
C5H5- cylopentadienyl anion 8 E1" 625 422 -203 1.483
MgOH magnesium hydroxide 3 Π 188 421 233 0.447
PO2 Phosphorus dioxide 3 B2 1328 2373 1045 0.559
CaOH Calcium monohydroxide 2 Σ 353 604 251 0.585
P2 Phosphorus diatomic 1 Σg 781 492 -289 1.588
P4 Phosphorus tetramer 1 A1 601 426 -175 1.411
P4 Phosphorus tetramer 2 E 361 244 -116 1.476
P4 Phosphorus tetramer 3 T2 467 312 -154 1.495
Se2 Selenium diatomic 1 Σg 385 285 -100 1.351
AsP Arsenic monophosphide 1 Σ 604 398 -206 1.517
PS phosphorus sulfide 1 Σ 739 375 -364 1.970
PS+ phosphorus monosulfide cation 1 Σ 845 518 -327 1.630
CP Carbon monophosphide 1 Σ 1240 968 -272 1.281
SiS silicon monosulfide 1 Σ 750 601 -149 1.248
S3- Sulfur trimer anion 3 B2 594 -1247 -1841 -0.477
S3 Sulfur trimer 1 A1 581 439 -142 1.324
S3 Sulfur trimer 2 A1 281 201 -80 1.395
Si2 Silicon diatomic 1 Σg 511 372 -139 1.374
BrNO Nitrosyl bromide 1 A' 1832 1472 -360 1.245
BrNO Nitrosyl bromide 3 A' 269 215 -54 1.254
ClNO2 Nitryl chloride 3 A1 364 291 -73 1.251
Fe(CO)5 Iron pentacarbonyl 11 E' 645 955 310 0.675
Fe(CO)5 Iron pentacarbonyl 14 E' 105 162 57 0.648
H2S2 Disulfane 3 A 515 403 -112 1.278
H2S2 Disulfane 4 A 417 303 -115 1.380
F3PO Phosphoryl fluoride 2 A1 873 675 -198 1.294
F3PO Phosphoryl fluoride 3 A1 472 362 -110 1.302
F3PO Phosphoryl fluoride 4 E 991 789 -202 1.256
F3PO Phosphoryl fluoride 5 E 482 339 -143 1.422
F3PO Phosphoryl fluoride 6 E 336 242 -94 1.391
ND3 Ammonia-d3 2 A1 748 497 -251 1.507
SiCl2 Dichlorosilylene 1 A1 522 418 -103 1.247
SiCl2 Dichlorosilylene 2 A1 201 155 -45 1.292
BF Boron monofluoride 1 Σ 1402 1091 -311 1.285
SiH- silicon monohydride anion 1 Σ 2175 1707 -468 1.274
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1071 -452 1.422
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 806 -212 1.264
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 477 -126 1.265
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 289 -75 1.261
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 337 -86 1.255
SF5Cl sulfur chloropentafluoride 1 A1 855 633 -222 1.351
SF5Cl sulfur chloropentafluoride 2 A1 707 486 -221 1.455
SF5Cl sulfur chloropentafluoride 3 A1 602 401 -201 1.502
SF5Cl sulfur chloropentafluoride 4 A1 402 266 -136 1.509
SF5Cl sulfur chloropentafluoride 5 B1 625 309 -316 2.025
SF5Cl sulfur chloropentafluoride 7 B2 505 202 -303 2.499
SF5Cl sulfur chloropentafluoride 8 E 909 673 -236 1.350
SF5Cl sulfur chloropentafluoride 9 E 579 353 -226 1.642
SF5Cl sulfur chloropentafluoride 10 E 441 261 -180 1.687
SF5Cl sulfur chloropentafluoride 11 E 397 159 -238 2.497
SF2 sulfur difluoride 1 A1 839 671 -167 1.249
SF2 sulfur difluoride 2 A1 355 254 -101 1.399
HPO HPO 2 A' 1188 919 -269 1.293
SO+ sulfur monoxide cation 1 Σ 1360 744 -616 1.828
SO Sulfur monoxide 1 Σ 1069 567 -501 1.884
BrF+ bromine fluoride cation 1 Σ 750 1614 864 0.465
SiCl Clorosilylidyne 1 Σ 536 418 -117 1.280
H3O+ hydronium cation 2 A1 954 537 -417 1.776
HNO Nitrosyl hydride 3 A' 1501 1123 -378 1.337
PO Phosphorus monoxide 1 Σ 1233 5345 4112 0.231
PO+ phosphorus monoxide cation 1 Σ 1405 957 -448 1.468
AlO Aluminum monoxide 1 Σ 979 714 -265 1.371
ClONO2 Chlorine nitrate 4 A' 780 621 -159 1.257
ClONO2 Chlorine nitrate 5 A' 563 391 -173 1.442
ClONO2 Chlorine nitrate 6 A' 434 252 -182 1.722
ClONO2 Chlorine nitrate 7 A' 273 180 -93 1.514
ClONO2 Chlorine nitrate 8 A" 711 536 -176 1.328
ClONO2 Chlorine nitrate 9 A" 124 90 -34 1.382
ClO Monochlorine monoxide 1 Σ 854 1220 366 0.700
SCN thiocyanato radical 1 Σ 1942 2769 827 0.701
PF+ phosphorus monofluoride cation 1 Σ 1053 841 -212 1.252
ClOO chloroperoxy radical 1 A' 1443 3302 1859 0.437
ClOO chloroperoxy radical 2 A' 414 1081 668 0.383
ClOO chloroperoxy radical 3 A' 201 433 232 0.465
PN Phosphorus mononitride 1 Σ 1337 845 -492 1.583
PN+ phosphorus nitride cation 1 Σ 1200 887 -313 1.353
BCl boron monochloride 1 Σ 840 637 -203 1.319
GeO Germanium monoxide 1 Σ 986 768 -217 1.283
SSO Disulfur monoxide 3 A' 380 294 -86 1.292
OBrO OBrO 3 B2 849 546 -303 1.555
BrOBr Bromine oxide 1 A1 533 414 -119 1.288
S2 Sulfur diatomic 1 Σg 726 452 -274 1.606
H2OH2O water dimer 7 A' 143 209 66 0.683
H2OH2O water dimer 8 A' 103 195 92 0.527
H2OH2O water dimer 10 A" 523 763 240 0.686
H2OH2O water dimer 11 A" 108 185 77 0.585
H2OH2O water dimer 12 A" 88 145 57 0.608
F3- trifluoride anion 1 Σg 461 361 -100 1.276
H2POH Phosphinous acid 9 A" 375 227 -148 1.651
AsN Arsenic mononitride 1 Σ 1069 592 -477 1.806
Mg2 Magnesium diatomic 1 Σg 51 18 -33 2.836
Al2 Aluminum diatomic 1 Σg 286 218 -68 1.309
ClS2 Sulfur chloride 1 A' 662 1270 608 0.521
BrONO2 Bromine nitrate 5 A' 564 384 -180 1.470
BrONO2 Bromine nitrate 8 A" 728 556 -172 1.310
HNB hydrogen nitrogen boron 3 Π 433 622 190 0.695
ZnCH3 Zinc monomethyl 6 E 315 631 316 0.499
NNS Nitrogen sulfide 1 Σ 2048 1441 -607 1.421
ClONO chlorine nitrite 2 A' 858 683 -175 1.256
ClONO chlorine nitrite 4 A' 406 280 -126 1.451
ClONO chlorine nitrite 5 A' 270 173 -97 1.561
CH3BO Borane, methyloxo- 7 E 897 1458 561 0.615
BrONO Bromine nitrite 2 A' 836 635 -201 1.316
BrONO Bromine nitrite 4 A' 391 273 -118 1.434
ONONO Nitrosyl nitrite 1 A1 1740 1378 -362 1.263
ONONO Nitrosyl nitrite 2 A1 974 744 -229 1.308
ONONO Nitrosyl nitrite 3 A1 395 308 -87 1.283
ONONO Nitrosyl nitrite 7 B2 1697 1341 -356 1.266
ONONO Nitrosyl nitrite 8 B2 705 553 -152 1.275
ONONO Nitrosyl nitrite 9 B2 380 212 -168 1.791