National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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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/LANL2DZ
Calculated values were scaled by 0.9631.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 213 68 0.681
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.696
CH3CONH2 Acetamide 20 A 259 410 151 0.632
CH3COOH Acetic acid 11 A' 657 521 -136 1.261
CH3COOH Acetic acid 18 A" 93 70 -23 1.326
CH3OH Methyl alcohol 12 A" 200 324 124 0.617
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 772 -234 1.302
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 303 -79 1.261
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 243 -65 1.268
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 265 -68 1.258
C2H6O2S Dimethyl sulfone 8 A1 496 345 -151 1.438
C2H6O2S Dimethyl sulfone 9 A1 294 217 -77 1.357
C2H6O2S Dimethyl sulfone 13 A2 326 241 -85 1.354
C2H6O2S Dimethyl sulfone 19 B1 396 275 -121 1.440
C2H6O2S Dimethyl sulfone 20 B1 262 180 -82 1.458
C2H6O2S Dimethyl sulfone 27 B2 465 335 -130 1.388
C2H4+ Ethylene cation 4 Au 84 -197 -281 -0.427
HCN+ hydrogen cyanide cation 1 Σ 3050 3805 755 0.801
HCN+ hydrogen cyanide cation 2 Σ 1800 2877 1077 0.626
HCN+ hydrogen cyanide cation 3 Π 760 1117 357 0.681
CHONH2 formamide 12 A" 289 468 179 0.617
HNCO Isocyanic acid 4 A' 777 588 -189 1.322
C3F8 perfluoropropane 13 A2 276 202 -74 1.365
CH3COOCH3 methyl acetate 27 A" 110 37 -73 2.977
C10H8 naphthalene 27 B2g 770 565 -205 1.363
C6H4O2 parabenzoquinone 30 B3u 109 81 -28 1.342
C3H6O 2-Propen-1-ol 24 A 188 102 -86 1.848
C5H12 Pentane 23 A2 131 93 -38 1.410
C4H8S Thiophene, tetrahydro- 5 A 1464 2966 1502 0.494
C4H8S Thiophene, tetrahydro- 6 A 1441 2966 1525 0.486
C4H8S Thiophene, tetrahydro- 7 A 1321 2935 1614 0.450
C4H8S Thiophene, tetrahydro- 8 A 1276 2930 1654 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1454 431 0.704
C4H8S Thiophene, tetrahydro- 12 A 888 1451 563 0.612
C4H8S Thiophene, tetrahydro- 13 A 829 1346 517 0.616
C4H8S Thiophene, tetrahydro- 14 A 822 1336 514 0.615
C4H8S Thiophene, tetrahydro- 15 A 678 1305 627 0.520
C4H8S Thiophene, tetrahydro- 16 A 472 1287 815 0.367
C4H8S Thiophene, tetrahydro- 17 A 290 1219 929 0.238
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 134 -59 1.436
C4H9N Pyrrolidine 19 A' 299 237 -62 1.264
C4H9N Pyrrolidine 36 A" 65 47 -18 1.392
C4H8O2 1,4-Dioxane 19 Au 288 224 -64 1.283
CH3NHCH3 Dimethylamine 24 A" 257 203 -54 1.266
C5H8 Cyclopentene 18 A' 254 85 -169 2.998
C2H3N3 1H-1,2,4-Triazole 14 A" 990 771 -219 1.284
C2H4O3 trioxolane124 21 B 193 146 -47 1.323
CH2NN diazomethane 6 B1 406 83 -323 4.880
COFCl Carbonic chloride fluoride 2 A' 1095 878 -217 1.248
COFCl Carbonic chloride fluoride 3 A' 776 623 -153 1.246
CF2O Carbonic difluoride 5 B2 1249 991 -258 1.261
C6F6 hexafluorobenzene 7 B2g 719 242 -477 2.966
C6F6 hexafluorobenzene 8 B2g 205 -142 -347 -1.449
SiC silicon monocarbide 1 Σ 965 758 -207 1.273
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.329
C5H12 Propane, 2,2-dimethyl- 4 A2 198 148 -50 1.341
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 16 A" 984 754 -230 1.304
C2H3NO3 Oxamic acid 17 A" 815 624 -191 1.306
C2H3NO3 Oxamic acid 18 A" 745 586 -159 1.272
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.581
C3H6O Oxetane 7 A1 1018 790 -228 1.289
C3H6O Oxetane 8 A1 908 727 -181 1.248
C3H6O Oxetane 18 B1 90 40 -50 2.230
C3H6O Oxetane 23 B2 1228 933 -295 1.317
C3O2 Carbon suboxide 7 Πu 61 111 50 0.548
HCNO fulminic acid 5 Π 224 -343 -567 -0.653
CH3OC2H5 Ethane, methoxy- 29 A" 248 188 -60 1.321
C5H8 1,4-Pentadiene 16 A 137 277 140 0.494
C5H8 1,4-Pentadiene 17 A 102 73 -29 1.401
CH3SSCH3 Disulfide, dimethyl 10 A 509 384 -125 1.324
CH3SSCH3 Disulfide, dimethyl 13 A 117 69 -48 1.703
C6H6 Benzvalene 10 A1 996 763 -233 1.306
CH3PHCH3 dimethylphosphine 24 A" 184 132 -52 1.391
H2CS- thioformaldehyde anion 4 B1 450 249 -201 1.806
C4N2 2-Butynedinitrile 3 Σg 692 550 -142 1.258
GeO2 Germanium dioxide 3 Πu 196 145 -51 1.352
LiOH lithium hydroxide 3 Π 257 499 242 0.514
SiF2+ Silicon difluoride cation 2 A1 350 256 -94 1.369
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 326 -130 1.399
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.643
CCl2 dichloromethylene 3 B2 758 589 -169 1.286
FCO Carbonyl fluoride 1 A' 1862 2577 715 0.723
FCO Carbonyl fluoride 2 A' 1026 789 -237 1.301
FCO+ Carbonyl fluoride cation 3 Π 650 491 -159 1.325
C2H Ethynyl radical 3 Π 372 812 440 0.458
CH3OO methylperoxy radical 12 A" 170 114 -56 1.490
SF6 Sulfur Hexafluoride 1 A1g 774 522 -251 1.481
SF6 Sulfur Hexafluoride 2 Eg 642 513 -129 1.251
SF6 Sulfur Hexafluoride 3 T1u 948 730 -218 1.298
SF6 Sulfur Hexafluoride 4 T1u 616 372 -244 1.656
SF6 Sulfur Hexafluoride 5 T2g 525 328 -197 1.601
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.635
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
HCO Formyl radical 1 A' 2434 3399 964 0.716
HCO Formyl radical 2 A' 1868 2298 430 0.813
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 846 -290 1.343
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 121 -143 2.186
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 85 -273 4.191
HCCN cyanomethylene 2 Σ 1735 1310 -425 1.325
HCCN cyanomethylene 5 Π 129 -423 -551 -0.305
SO2F2 Sulfuryl fluoride 1 A1 1269 1008 -261 1.259
SO2F2 Sulfuryl fluoride 2 A1 848 567 -281 1.495
SO2F2 Sulfuryl fluoride 3 A1 544 348 -196 1.563
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.728
SO2F2 Sulfuryl fluoride 5 A2 388 226 -162 1.720
SO2F2 Sulfuryl fluoride 6 B1 885 587 -298 1.508
SO2F2 Sulfuryl fluoride 7 B1 539 314 -225 1.717
SO2F2 Sulfuryl fluoride 8 B2 1502 1154 -348 1.301
SO2F2 Sulfuryl fluoride 9 B2 553 336 -217 1.647
HNCS Isothiocyanic acid 4 A' 615 431 -184 1.425
HNCS Isothiocyanic acid 6 A" 539 419 -120 1.286
CH3SO2NH2 methanesulfonamide 11 A' 689 542 -147 1.272
CH3SO2NH2 methanesulfonamide 12 A' 533 375 -158 1.423
CH3SO2NH2 methanesulfonamide 13 A' 493 340 -153 1.451
CH3SO2NH2 methanesulfonamide 14 A' 318 239 -79 1.330
CH3SO2NH2 methanesulfonamide 21 A" 429 307 -122 1.399
CHCl2 dichloromethyl radical 4 A' 190 273 83 0.695
NF2 Difluoroamino radical 3 B2 942 1345 402 0.701
CF Fluoromethylidyne 1 Σ 1308 1024 -284 1.277
CCl carbon monochloride 1 Σ 877 680 -197 1.289
CBr2 dibromomethylene 3 B2 660 519 -141 1.272
C4H6 Methylenecyclopropane 17 B1 360 262 -98 1.374
SO2 Sulfur dioxide 1 A1 1151 909 -242 1.266
SO2 Sulfur dioxide 2 A1 518 383 -135 1.352
SO3 Sulfur trioxide 1 A1' 1065 842 -223 1.265
SO3 Sulfur trioxide 2 A2" 498 288 -210 1.731
SO3 Sulfur trioxide 4 E' 530 357 -173 1.484
SeS- selenium monosulfide anion 1 Σ 469 356 -113 1.318
I2+ Iodine diatomic cation 1 Σg 240 162 -78 1.485
HClO4 perchloric acid 2 A' 1307 897 -410 1.457
HClO4 perchloric acid 3 A' 1180 667 -513 1.768
HClO4 perchloric acid 4 A' 1038 615 -423 1.688
HClO4 perchloric acid 5 A' 711 413 -298 1.721
HClO4 perchloric acid 6 A' 569 322 -247 1.769
HClO4 perchloric acid 7 A' 548 270 -278 2.029
HClO4 perchloric acid 8 A' 405 206 -199 1.964
HClO4 perchloric acid 9 A" 1242 634 -608 1.958
HClO4 perchloric acid 10 A" 576 330 -246 1.743
HClO4 perchloric acid 11 A" 408 220 -188 1.856
HClO4 perchloric acid 12 A" 191 112 -79 1.699
SiO2 silicon dioxide 3 Πu 273 199 -74 1.370
PF5 Phosphorus pentafluoride 1 A1' 816 614 -202 1.329
PF5 Phosphorus pentafluoride 4 A2" 575 423 -152 1.360
PF5 Phosphorus pentafluoride 6 E' 533 388 -145 1.373
PF5 Phosphorus pentafluoride 7 E' 174 131 -43 1.331
PF5 Phosphorus pentafluoride 8 E" 520 370 -150 1.405
NH3 Ammonia 2 A1 950 642 -308 1.480
H2SO4 Sulfuric acid 4 A 831 580 -252 1.434
H2SO4 Sulfuric acid 5 A 548 368 -180 1.488
H2SO4 Sulfuric acid 6 A 422 320 -102 1.318
H2SO4 Sulfuric acid 7 A 379 263 -116 1.441
H2SO4 Sulfuric acid 10 B 1452 1145 -307 1.268
H2SO4 Sulfuric acid 12 B 882 627 -255 1.406
H2SO4 Sulfuric acid 13 B 558 350 -208 1.593
H2SO4 Sulfuric acid 14 B 506 330 -176 1.532
H2SO4 Sulfuric acid 15 B 288 193 -94 1.487
SOCl2 thionyl chloride 2 A' 492 312 -180 1.575
SOCl2 thionyl chloride 3 A' 344 219 -125 1.573
SOCl2 thionyl chloride 4 A' 194 93 -101 2.092
SOCl2 thionyl chloride 5 A" 455 311 -144 1.464
SOCl2 thionyl chloride 6 A" 284 183 -101 1.549
PCl3 Phosphorus trichloride 1 A1 504 394 -110 1.279
PCl3 Phosphorus trichloride 2 A1 252 192 -60 1.315
PCl3 Phosphorus trichloride 4 E 198 142 -56 1.392
H2O2 Hydrogen peroxide 4 A 371 45 -326 8.187
N2 Nitrogen diatomic 1 Σg 2359 1765 -594 1.337
O2 Oxygen diatomic 1 Σg 1580 926 -654 1.707
O2 Oxygen diatomic 1 Σg 1484 412 -1072 3.605
O2+ diatomic oxygen cation 1 Σg 1906 519 -1387 3.670
Cl2 Chlorine diatomic 1 Σg 560 435 -125 1.287
HNO2 Nitrous acid 2 A' 1700 1318 -382 1.290
HNO2 Nitrous acid 5 A' 596 476 -120 1.251
HN3 hydrogen azide 4 A' 1151 899 -251 1.279
HN3 hydrogen azide 6 A" 607 457 -150 1.327
F2O Difluorine monoxide 2 A1 461 361 -100 1.278
F2SO Thionyl Fluoride 2 A' 808 546 -262 1.481
F2SO Thionyl Fluoride 3 A' 530 342 -188 1.550
F2SO Thionyl Fluoride 4 A' 378 199 -179 1.902
F2SO Thionyl Fluoride 5 A" 747 505 -242 1.480
F2SO Thionyl Fluoride 6 A" 393 261 -132 1.504
FOOF Perfluoroperoxide 1 A 1210 745 -465 1.623
NF3 Nitrogen trifluoride 2 A1 647 507 -140 1.277
NF3 Nitrogen trifluoride 4 E 492 380 -112 1.293
PF3 Phosphorus trifluoride 2 A1 487 360 -127 1.351
PF3 Phosphorus trifluoride 4 E 344 263 -81 1.307
SF4 Sulfur tetrafluoride 1 A1 892 660 -232 1.351
SF4 Sulfur tetrafluoride 3 A1 532 357 -175 1.492
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.465
SF4 Sulfur tetrafluoride 6 B1 865 663 -202 1.304
SF4 Sulfur tetrafluoride 7 B1 353 254 -99 1.389
SF4 Sulfur tetrafluoride 9 B2 475 372 -103 1.276
SiF4 Silicon tetrafluoride 2 E 268 211 -57 1.270
SeF6 Selenium hexafluoride 1 A1g 707 545 -162 1.297
SeF6 Selenium hexafluoride 4 T1u 437 322 -115 1.355
SeF6 Selenium hexafluoride 5 T2g 405 304 -101 1.330
SeF6 Selenium hexafluoride 6 T2u 264 195 -69 1.351
BrF3 Bromine trifluoride 1 A1 675 530 -145 1.274
BrF3 Bromine trifluoride 2 A1 552 433 -119 1.275
BrF3 Bromine trifluoride 3 A1 242 173 -69 1.401
BrF3 Bromine trifluoride 4 B1 242 188 -54 1.290
BrF3 Bromine trifluoride 6 B2 350 272 -78 1.286
HSO3F Fluorosulfonic acid 2 A 1486 1146 -340 1.296
HSO3F Fluorosulfonic acid 5 A 896 611 -285 1.467
HSO3F Fluorosulfonic acid 6 A 823 520 -303 1.582
HSO3F Fluorosulfonic acid 7 A 562 370 -192 1.521
HSO3F Fluorosulfonic acid 8 A 551 341 -210 1.616
HSO3F Fluorosulfonic acid 9 A 518 311 -207 1.666
HSO3F Fluorosulfonic acid 10 A 409 247 -162 1.653
HSO3F Fluorosulfonic acid 11 A 390 238 -152 1.641
HSO3F Fluorosulfonic acid 12 A 266 50 -216 5.341
FNO Nitrosyl fluoride 3 A' 520 404 -116 1.287
FNO3 Fluorine nitrate 5 A' 633 422 -211 1.501
FNO3 Fluorine nitrate 6 A' 455 286 -169 1.594
FNO3 Fluorine nitrate 7 A' 303 194 -109 1.563
FNO3 Fluorine nitrate 8 A" 709 521 -188 1.362
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.569
BrF5 bromine pentafluoride 1 A1 683 480 -203 1.423
BrF5 bromine pentafluoride 2 A1 587 415 -172 1.415
BrF5 bromine pentafluoride 3 A1 369 263 -106 1.403
BrF5 bromine pentafluoride 4 B1 312 222 -90 1.404
BrF5 bromine pentafluoride 5 B2 535 419 -116 1.276
BrF5 bromine pentafluoride 8 E 415 288 -127 1.440
BrF5 bromine pentafluoride 9 E 237 170 -67 1.394
IBr Iodine monobromide 1 Σ 269 215 -54 1.250
ClF+ clorine monofluoride cation 1 Σ 870 1805 935 0.482
ClF3 Chlorine trifluoride 1 A1 752 595 -157 1.264
ClF3 Chlorine trifluoride 2 A1 529 220 -309 2.408
ClF3 Chlorine trifluoride 3 A1 328 64 -264 5.134
ClF3 Chlorine trifluoride 4 B1 328 179 -149 1.827
ClF3 Chlorine trifluoride 6 B2 442 225 -217 1.962
Cl2O Dichlorine monoxide 1 A1 639 484 -155 1.320
Cl2O Dichlorine monoxide 2 A1 296 230 -66 1.290
SO2Cl2 Sulfuryl chloride 2 A1 577 410 -167 1.408
SO2Cl2 Sulfuryl chloride 3 A1 408 213 -195 1.913
SO2Cl2 Sulfuryl chloride 4 A1 218 108 -110 2.025
SO2Cl2 Sulfuryl chloride 5 A2 282 151 -131 1.867
SO2Cl2 Sulfuryl chloride 6 B1 586 384 -202 1.525
SO2Cl2 Sulfuryl chloride 7 B1 388 208 -180 1.865
SO2Cl2 Sulfuryl chloride 9 B2 362 210 -152 1.727
BrOCl BrOCl 2 A' 560 440 -119 1.271
N2O Nitrous oxide 2 Σ 1298 1032 -266 1.258
N2O Nitrous oxide 3 Π 596 453 -143 1.316
S2Cl2 Disulfur dichloride 1 A 546 382 -164 1.431
S2Cl2 Disulfur dichloride 2 A 466 357 -109 1.305
S2Cl2 Disulfur dichloride 3 A 202 140 -62 1.440
S2Cl2 Disulfur dichloride 4 A 95 65 -30 1.466
S2Cl2 Disulfur dichloride 6 B 244 171 -73 1.427
NCl3 nitrogen trichloride 1 A1 538 425 -113 1.265
NCl3 nitrogen trichloride 2 A1 349 279 -70 1.250
NCl3 nitrogen trichloride 4 E 257 202 -55 1.272
Cl3PO Phosphoryl chloride 2 A1 481 332 -149 1.447
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.422
Cl3PO Phosphoryl chloride 4 E 590 438 -152 1.346
Cl3PO Phosphoryl chloride 5 E 333 239 -94 1.395
Cl3PO Phosphoryl chloride 6 E 187 134 -53 1.392
PCl5 Phosphorus pentachloride 1 A1' 394 281 -113 1.401
PCl5 Phosphorus pentachloride 4 A2" 299 223 -76 1.340
PCl5 Phosphorus pentachloride 5 E' 592 437 -155 1.354
PCl5 Phosphorus pentachloride 6 E' 273 197 -76 1.389
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.653
PCl5 Phosphorus pentachloride 8 E" 282 190 -92 1.482
O3 Ozone 3 B2 1042 3047 2005 0.342
OClO- Chlorine dioxide anion 1 A1 790 557 -233 1.419
OClO- Chlorine dioxide anion 2 A1 418 239 -179 1.752
OClO- Chlorine dioxide anion 3 B2 823 659 -164 1.249
OClO Chlorine dioxide 1 A1 946 715 -230 1.322
OClO Chlorine dioxide 2 A1 448 308 -139 1.452
OClO Chlorine dioxide 3 B2 1110 559 -551 1.986
SiO Silicon monoxide 1 Σ 1242 981 -261 1.266
NO Nitric oxide 1 Σ 1904 4468 2564 0.426
NO+ nitric oxide cation 1 Σ 2377 1560 -817 1.524
NO2 Nitrogen dioxide 3 B2 1618 2630 1012 0.615
S8 Octasulfur 1 A1 475 340 -135 1.398
S8 Octasulfur 2 A1 218 148 -70 1.474
S8 Octasulfur 3 B1 411 312 -99 1.319
S8 Octasulfur 4 B2 243 178 -65 1.364
S8 Octasulfur 5 E1 471 339 -132 1.388
S8 Octasulfur 6 E1 191 134 -57 1.423
S8 Octasulfur 7 E2 475 352 -123 1.350
S8 Octasulfur 8 E2 152 111 -41 1.374
S8 Octasulfur 10 E3 437 331 -106 1.319
S8 Octasulfur 11 E3 248 176 -72 1.409
N2O4 Dinitrogen tetroxide 3 Ag 265 184 -81 1.437
N2O4 Dinitrogen tetroxide 7 B2g 657 504 -153 1.304
N2O4 Dinitrogen tetroxide 9 B2u 265 120 -145 2.214
N2O4 Dinitrogen tetroxide 11 B3g 480 355 -125 1.351
N2O4 Dinitrogen tetroxide 12 B3u 425 315 -110 1.349
N2O3 Dinitrogen trioxide 5 A' 627 440 -187 1.425
N2O3 Dinitrogen trioxide 7 A' 205 80 -125 2.573
N2O3 Dinitrogen trioxide 8 A" 414 330 -84 1.253
N2O3 Dinitrogen trioxide 9 A" 63 167 104 0.377
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.439
SCl2 Sulfur dichloride 3 B2 535 408 -127 1.311
SF5 Sulfur pentafluoride 3 A1 554 341 -213 1.624
SF5 Sulfur pentafluoride 8 E 525 378 -147 1.388
SF5 Sulfur pentafluoride 9 E 387 256 -132 1.515
C3O Tricarbon monoxide 5 Π 109 193 84 0.564
NS+ nitrogen sulfide cation 1 Σ 1415 806 -609 1.755
VO Vanadium monoxide 1 Σ 1011 2072 1060 0.488
FO Oxygen monofluoride 1 Σ 1053 2264 1211 0.465
C3 carbon trimer 3 Πu 63 242 179 0.262
C5H5- cylopentadienyl anion 4 A2" 710 558 -152 1.273
C5H5- cylopentadienyl anion 8 E1" 625 423 -202 1.478
TiO Titanium monoxide 1 Σ 1009 2239 1230 0.451
MgOH magnesium hydroxide 3 Π 188 417 229 0.451
PO2 Phosphorus dioxide 3 B2 1328 2255 927 0.589
CaOH Calcium monohydroxide 3 Π 353 564 211 0.625
P2 Phosphorus diatomic 1 Σg 781 495 -286 1.577
P4 Phosphorus tetramer 1 A1 601 403 -198 1.491
P4 Phosphorus tetramer 2 E 361 235 -126 1.537
P4 Phosphorus tetramer 3 T2 467 295 -172 1.581
Se2 Selenium diatomic 1 Σg 385 270 -115 1.427
AsP Arsenic monophosphide 1 Σ 604 384 -220 1.575
PS phosphorus sulfide 1 Σ 739 399 -340 1.853
PS+ phosphorus monosulfide cation 1 Σ 845 528 -316 1.598
CP Carbon monophosphide 1 Σ 1240 938 -302 1.322
S3- Sulfur trimer anion 3 B2 594 -1211 -1805 -0.491
S3 Sulfur trimer 1 A1 581 437 -144 1.330
S3 Sulfur trimer 2 A1 281 202 -79 1.393
Si2 Silicon diatomic 1 Σg 511 409 -102 1.249
BrNO Nitrosyl bromide 1 A' 1832 1454 -378 1.260
ClNO2 Nitryl chloride 3 A1 364 287 -77 1.269
ClNO2 Nitryl chloride 6 B2 408 327 -81 1.247
Fe(CO)5 Iron pentacarbonyl 14 E' 105 162 58 0.646
H2S2 Disulfane 3 A 515 391 -123 1.315
H2S2 Disulfane 4 A 417 304 -113 1.372
H2S2+ hydrogen disulfide cation 3 Ag 480 382 -98 1.257
F3PO Phosphoryl fluoride 2 A1 873 661 -212 1.321
F3PO Phosphoryl fluoride 3 A1 472 354 -118 1.334
F3PO Phosphoryl fluoride 4 E 991 768 -223 1.291
F3PO Phosphoryl fluoride 5 E 482 331 -151 1.457
F3PO Phosphoryl fluoride 6 E 336 236 -100 1.426
BF Boron monofluoride 1 Σ 1402 1090 -312 1.286
SiH- silicon monohydride anion 1 Σ 2175 1735 -440 1.254
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1068 -455 1.426
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 805 -213 1.265
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 476 -127 1.268
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 288 -76 1.263
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 336 -87 1.258
SF5Cl sulfur chloropentafluoride 1 A1 851 658 -193 1.293
SF5Cl sulfur chloropentafluoride 2 A1 705 500 -205 1.410
SF5Cl sulfur chloropentafluoride 3 A1 603 403 -199 1.494
SF5Cl sulfur chloropentafluoride 4 A1 404 264 -140 1.531
SF5Cl sulfur chloropentafluoride 5 B1 504 311 -193 1.618
SF5Cl sulfur chloropentafluoride 6 B2 622 493 -130 1.263
SF5Cl sulfur chloropentafluoride 8 E 909 698 -212 1.303
SF5Cl sulfur chloropentafluoride 9 E 592 355 -237 1.667
SF5Cl sulfur chloropentafluoride 10 E 441 264 -177 1.670
SF5Cl sulfur chloropentafluoride 11 E 273 161 -112 1.692
SF2 sulfur difluoride 2 A1 355 252 -103 1.407
HPO HPO 2 A' 1188 908 -281 1.309
HPO HPO 3 A' 986 781 -205 1.262
SO Sulfur monoxide 1 Σ 1069 592 -477 1.806
SO+ sulfur monoxide cation 1 Σ 1360 760 -600 1.790
BrCl Bromine monochloride 1 Σ 444 352 -92 1.263
BrF+ bromine fluoride cation 1 Σ 750 1630 880 0.460
H3O+ hydronium cation 2 A1 954 541 -414 1.765
HNO Nitrosyl hydride 3 A' 1501 1120 -380 1.340
PO Phosphorus monoxide 1 Σ 1233 930 -303 1.326
PO+ phosphorus monoxide cation 1 Σ 1405 908 -497 1.547
AlO Aluminum monoxide 1 Σ 979 692 -288 1.415
ClONO2 Chlorine nitrate 4 A' 780 621 -159 1.255
ClONO2 Chlorine nitrate 5 A' 563 387 -176 1.455
ClONO2 Chlorine nitrate 6 A' 434 253 -181 1.714
ClONO2 Chlorine nitrate 7 A' 273 177 -97 1.546
ClONO2 Chlorine nitrate 8 A" 711 532 -179 1.336
ClONO2 Chlorine nitrate 9 A" 124 89 -35 1.396
SiBr Silicon monobromide 1 Σ 424 335 -89 1.267
ClO Monochlorine monoxide 1 Σ 854 1229 375 0.695
SCN thiocyanato radical 1 Σ 1942 2789 847 0.696
PF+ phosphorus monofluoride cation 1 Σ 1053 833 -220 1.264
ClOO chloroperoxy radical 1 A' 1443 3425 1982 0.421
ClOO chloroperoxy radical 2 A' 414 1075 662 0.385
ClOO chloroperoxy radical 3 A' 201 433 232 0.465
PN Phosphorus mononitride 1 Σ 1337 787 -550 1.699
FSN Thiazyl fluoride 2 A' 640 413 -227 1.549
FSN Thiazyl fluoride 3 A' 366 182 -184 2.015
CaS Calcium sulfide 1 Σ 462 369 -93 1.252
BCl boron monochloride 1 Σ 840 652 -189 1.289
GeO Germanium monoxide 1 Σ 986 781 -204 1.261
SSO Disulfur monoxide 3 A' 380 292 -88 1.301
OBrO OBrO 3 B2 849 537 -312 1.581
OPCl Phosphorus oxychloride 1 A' 1263 917 -346 1.377
OPCl Phosphorus oxychloride 3 A' 492 221 -271 2.227
BrOBr Bromine oxide 1 A1 533 398 -135 1.338
S2 Sulfur diatomic 1 Σg 726 457 -269 1.588
S2N2 Disulfur dinitride 1 Ag 913 503 -410 1.816
S2N2 Disulfur dinitride 2 Ag 632 395 -237 1.599
S2N2 Disulfur dinitride 4 B2u 790 87162 86372 0.009
S2N2 Disulfur dinitride 5 B3g 898 632 -266 1.420
H2OH2O water dimer 7 A' 143 209 66 0.684
H2OH2O water dimer 8 A' 103 197 94 0.523
H2OH2O water dimer 10 A" 523 761 238 0.687
H2OH2O water dimer 11 A" 108 184 76 0.588
H2OH2O water dimer 12 A" 88 145 57 0.607
F3- trifluoride anion 1 Σg 461 360 -101 1.281
H2POH Phosphinous acid 9 A" 375 225 -150 1.669
AsN Arsenic mononitride 1 Σ 1069 555 -513 1.925
Mg2 Magnesium diatomic 1 Σg 51 18 -33 2.784
ClS2 Sulfur chloride 1 A' 662 1337 675 0.495
BrONO2 Bromine nitrate 5 A' 564 381 -183 1.481
BrONO2 Bromine nitrate 8 A" 728 558 -170 1.306
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
ClSO Sulfur chloride oxide 1 A' 1163 796 -367 1.462
H2COO dioxymethyl 6 A' 908 599 -309 1.516
NNS Nitrogen sulfide 1 Σ 2048 1439 -609 1.423
INO Nitrosyl iodide 2 A' 216 407 191 0.531
INO Nitrosyl iodide 3 A' 470 179 -291 2.630
ClONO chlorine nitrite 2 A' 858 687 -171 1.249
ClONO chlorine nitrite 4 A' 406 285 -121 1.427
ClONO chlorine nitrite 5 A' 270 170 -100 1.584
BrONO Bromine nitrite 2 A' 836 629 -207 1.329
BrONO Bromine nitrite 4 A' 391 273 -118 1.434
ONONO Nitrosyl nitrite 1 A1 1740 1373 -367 1.268
ONONO Nitrosyl nitrite 2 A1 974 743 -231 1.311
ONONO Nitrosyl nitrite 3 A1 395 307 -88 1.287
ONONO Nitrosyl nitrite 7 B2 1697 1336 -361 1.270
ONONO Nitrosyl nitrite 8 B2 705 552 -153 1.277
ONONO Nitrosyl nitrite 9 B2 380 210 -170 1.809