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/CEP-31G
Calculated values were scaled by 0.9663.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 161 48 0.700
CH3COOH Acetic acid 11 A' 657 520 -137 1.263
CH3SeH Methane selenol 12 A" 145 209 64 0.694
CH3CONH2 Acetamide 20 A 259 401 142 0.646
CH3OH Methyl alcohol 12 A" 200 320 120 0.624
CH3COCH3 Acetone 12 A2 77 49 -28 1.562
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 741 -265 1.357
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 286 -96 1.337
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 234 -74 1.319
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 250 -83 1.332
C2H6O2S Dimethyl sulfone 6 A1 1013 764 -249 1.327
C2H6O2S Dimethyl sulfone 7 A1 703 566 -137 1.243
C2H6O2S Dimethyl sulfone 8 A1 496 319 -177 1.557
C2H6O2S Dimethyl sulfone 9 A1 294 203 -91 1.447
C2H6O2S Dimethyl sulfone 13 A2 326 227 -99 1.435
C2H6O2S Dimethyl sulfone 19 B1 396 261 -135 1.516
C2H6O2S Dimethyl sulfone 20 B1 262 155 -107 1.687
C2H6O2S Dimethyl sulfone 27 B2 465 317 -148 1.466
C2H4 Ethylene 7 B2g 940 736 -203 1.276
CH3CCH propyne 10 E 328 229 -99 1.434
CHONH2 formamide 12 A" 289 437 148 0.661
HNCO Isocyanic acid 4 A' 777 555 -221 1.398
CS2 Carbon disulfide 3 Πu 397 305 -92 1.301
CH2CF2 Ethene, 1,1-difluoro- 8 B1 611 477 -134 1.280
CBr2F2 Methane, dibromodifluoro- 3 A1 140 301 161 0.465
CH3NO2 Methane, nitro- 11 A" 1583 3110 1527 0.509
C3F8 perfluoropropane 13 A2 276 203 -73 1.357
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 507 -125 1.247
CH3COOCH3 methyl acetate 27 A" 110 59 -51 1.869
C10H8 naphthalene 27 B2g 770 454 -316 1.697
C10H8 naphthalene 28 B2g 461 125 -336 3.678
C9H8 Indene 40 A" 690 540 -150 1.278
C6H4O2 parabenzoquinone 16 B2g 794 633 -161 1.253
CHCCH2CH3 1-Butyne 15 A' 197 148 -49 1.328
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.898
C5H12 Pentane 23 A2 131 98 -33 1.332
C3H2N2 Malononitrile 6 A1 167 131 -36 1.272
C4H8O Furan, tetrahydro- 17 A 286 225 -61 1.274
C4H4N2 Succinonitrile 17 Bg 387 301 -86 1.286
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 150 -43 1.289
C2F4 Tetrafluoroethylene 7 B2g 508 375 -133 1.356
C4H9N Pyrrolidine 19 A' 299 237 -62 1.262
C4H8O2 1,4-Dioxane 19 Au 288 228 -60 1.265
CO2 Carbon dioxide 3 Πu 667 536 -131 1.244
C2Cl4 Tetrachloroethylene 4 Au 110 88 -22 1.250
C5H8 Cyclopentene 18 A' 254 128 -126 1.984
C5H8 Bicyclo[2.1.0]pentane 33 A" 276 218 -58 1.268
C2H4O3 trioxolane124 21 B 193 139 -54 1.392
CF2O Carbonic difluoride 4 B1 774 622 -152 1.244
HOCN cyanic acid 5 A' 460 368 -92 1.250
C4H2 Diacetylene 7 Πg 482 127 -355 3.797
CH2CO Ketene 6 B1 528 406 -122 1.300
C3O2 Carbon suboxide 6 Πu 550 422 -128 1.303
C3H6O Oxetane 7 A1 1018 797 -221 1.278
C3H6O Oxetane 18 B1 90 39 -51 2.316
C3H6O Oxetane 23 B2 1228 939 -289 1.308
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.340
C5H8 1,4-Pentadiene 16 A 137 273 136 0.503
C5H8 1,4-Pentadiene 17 A 102 76 -26 1.344
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.752
C2H3NO3 Oxamic acid 18 A" 745 581 -164 1.283
C2H3NO3 Oxamic acid 17 A" 815 615 -200 1.325
C2H3NO3 Oxamic acid 16 A" 984 735 -249 1.339
C2H3NO3 Oxamic acid 15 A' 328 247 -81 1.326
C2H3NO3 Oxamic acid 12 A' 687 553 -134 1.243
C2H3NO3 Oxamic acid 3 A' 2600 3478 878 0.747
C6H4F2 1,4-difluorobenzene 16 B2g 692 524 -168 1.321
HCNO fulminic acid 5 Π 224 -320 -544 -0.700
HCCCl Chloroacetylene 5 Π 326 224 -102 1.453
COBr2 Carbonic dibromide 4 B1 757 454 -303 1.668
COBr2 Carbonic dibromide 6 B2 512 319 -193 1.607
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 176 -51 1.293
CH3SSCH3 Disulfide, dimethyl 13 A 117 69 -48 1.705
CH3SSCH3 Disulfide, dimethyl 23 B 274 220 -54 1.246
C6H8 1,4-Cyclohexadiene 19 B1u 108 42 -66 2.546
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1544 -1426 1.924
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1446 -1483 2.026
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1160 -281 1.243
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1074 -312 1.290
C5H8O Methyl cyclopropyl ketone 10 A' 1352 971 -381 1.393
C5H8O Methyl cyclopropyl ketone 11 A' 1201 865 -336 1.389
C5H8O Methyl cyclopropyl ketone 12 A' 1170 723 -447 1.618
C5H8O Methyl cyclopropyl ketone 13 A' 1096 353 -743 3.109
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3040 2012 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1443 578 0.600
C5H8O Methyl cyclopropyl ketone 32 A" 822 1193 371 0.689
C5H8O Methyl cyclopropyl ketone 33 A" 601 1046 445 0.575
C5H8O Methyl cyclopropyl ketone 34 A" 265 571 306 0.464
LiOH lithium hydroxide 3 Π 257 512 255 0.501
SiF2+ Silicon difluoride cation 2 A1 350 234 -116 1.495
SiF2 Silicon difluoride 2 A1 278 205 -73 1.358
FCN Cyanogen fluoride 3 Π 451 350 -101 1.289
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 324 -132 1.409
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.461
FCO Carbonyl fluoride 1 A' 1862 2649 787 0.703
FCO Carbonyl fluoride 2 A' 1026 781 -245 1.314
FCO+ Carbonyl fluoride cation 3 Π 650 456 -194 1.426
C2H Ethynyl radical 3 Π 372 779 408 0.477
CH3OO methylperoxy radical 12 A" 170 109 -61 1.561
CH3 Methyl radical 2 A2" 606 460 -146 1.317
SF6 Sulfur Hexafluoride 1 A1g 774 503 -270 1.537
SF6 Sulfur Hexafluoride 2 Eg 642 493 -149 1.303
SF6 Sulfur Hexafluoride 3 T1u 948 733 -214 1.292
SF6 Sulfur Hexafluoride 4 T1u 616 357 -259 1.725
SF6 Sulfur Hexafluoride 5 T2g 525 310 -215 1.695
SF6 Sulfur Hexafluoride 6 T2u 347 207 -140 1.680
CH2OH Hydroxymethyl radical 8 A 482 728 246 0.662
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
HCO Formyl radical 1 A' 2434 3534 1099 0.689
HCO Formyl radical 2 A' 1868 2282 413 0.819
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 849 -287 1.338
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 136 -128 1.938
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.602
ClNO Nitrosyl chloride 2 A' 596 469 -127 1.270
ClNO Nitrosyl chloride 3 A' 332 258 -74 1.285
SO2F2 Sulfuryl fluoride 1 A1 1269 976 -293 1.301
SO2F2 Sulfuryl fluoride 2 A1 848 546 -302 1.552
SO2F2 Sulfuryl fluoride 3 A1 544 322 -222 1.690
SO2F2 Sulfuryl fluoride 4 A1 385 201 -184 1.920
SO2F2 Sulfuryl fluoride 5 A2 388 208 -180 1.870
SO2F2 Sulfuryl fluoride 6 B1 885 559 -326 1.582
SO2F2 Sulfuryl fluoride 7 B1 539 299 -240 1.801
SO2F2 Sulfuryl fluoride 8 B2 1502 1111 -391 1.352
SO2F2 Sulfuryl fluoride 9 B2 553 311 -242 1.777
HCCF Fluoroacetylene 5 Π 367 239 -128 1.533
CH3CO Acetyl radical 4 A' 1420 3070 1650 0.463
NF2 Difluoroamino radical 3 B2 942 1365 423 0.690
CF Fluoromethylidyne 1 Σ 1308 1019 -289 1.284
CHCl2 dichloromethyl radical 4 A' 190 273 83 0.695
C4H6 Methylenecyclopropane 17 B1 360 260 -100 1.386
SeO2 Selenium dioxide 2 A1 373 295 -77 1.262
SO2 Sulfur dioxide 1 A1 1151 919 -232 1.252
SO2 Sulfur dioxide 2 A1 518 375 -143 1.381
SO3 Sulfur trioxide 1 A1' 1065 823 -242 1.294
SO3 Sulfur trioxide 2 A2" 498 277 -221 1.796
SO3 Sulfur trioxide 4 E' 530 329 -201 1.609
SeS Selenium monosulfide 1 Σ 556 399 -157 1.393
I2+ Iodine diatomic cation 1 Σg 240 177 -63 1.353
C2Cl2+ dichloroacetylene cation 4 Πg 318 -106 -423 -3.008
C2Cl2+ dichloroacetylene cation 5 Πu 233 149 -84 1.563
HClO4 perchloric acid 2 A' 1307 964 -343 1.355
HClO4 perchloric acid 3 A' 1180 642 -538 1.839
HClO4 perchloric acid 4 A' 1038 604 -434 1.719
HClO4 perchloric acid 5 A' 711 419 -292 1.697
HClO4 perchloric acid 6 A' 569 308 -261 1.850
HClO4 perchloric acid 7 A' 548 266 -282 2.058
HClO4 perchloric acid 8 A' 405 215 -190 1.879
HClO4 perchloric acid 9 A" 1242 629 -613 1.975
HClO4 perchloric acid 10 A" 576 314 -262 1.833
HClO4 perchloric acid 11 A" 408 229 -179 1.785
HClO4 perchloric acid 12 A" 191 93 -98 2.049
SiO2 silicon dioxide 3 Πu 273 217 -56 1.259
PF5 Phosphorus pentafluoride 1 A1' 816 575 -241 1.419
PF5 Phosphorus pentafluoride 4 A2" 575 409 -166 1.405
PF5 Phosphorus pentafluoride 5 E' 1024 792 -232 1.294
PF5 Phosphorus pentafluoride 6 E' 533 375 -158 1.422
PF5 Phosphorus pentafluoride 7 E' 174 111 -63 1.574
PF5 Phosphorus pentafluoride 8 E" 520 358 -162 1.453
NH3 Ammonia 2 A1 950 681 -269 1.394
H2SO4 Sulfuric acid 3 A 1136 882 -254 1.287
H2SO4 Sulfuric acid 4 A 831 544 -287 1.528
H2SO4 Sulfuric acid 5 A 548 334 -214 1.640
H2SO4 Sulfuric acid 6 A 422 321 -101 1.315
H2SO4 Sulfuric acid 7 A 379 238 -141 1.593
H2SO4 Sulfuric acid 10 B 1452 1106 -346 1.313
H2SO4 Sulfuric acid 12 B 882 576 -306 1.531
H2SO4 Sulfuric acid 13 B 558 320 -238 1.745
H2SO4 Sulfuric acid 14 B 506 303 -203 1.671
H2SO4 Sulfuric acid 15 B 288 194 -94 1.482
SOCl2 thionyl chloride 2 A' 492 304 -188 1.621
SOCl2 thionyl chloride 3 A' 344 215 -129 1.598
SOCl2 thionyl chloride 4 A' 194 95 -99 2.051
SOCl2 thionyl chloride 5 A" 455 294 -161 1.547
SOCl2 thionyl chloride 6 A" 284 172 -112 1.648
PCl3 Phosphorus trichloride 1 A1 504 403 -101 1.249
PCl3 Phosphorus trichloride 2 A1 252 194 -58 1.300
PCl3 Phosphorus trichloride 4 E 198 143 -55 1.382
H2O2 Hydrogen peroxide 4 A 371 111 -260 3.331
N2 Nitrogen diatomic 1 Σg 2359 1740 -618 1.355
KBr Potassium Bromide 1 Σ 213 170 -43 1.252
O2 Oxygen diatomic 1 Σg 1580 1004 -576 1.573
O2+ diatomic oxygen cation 1 Σg 1906 688 -1217 2.769
Cl2 Chlorine diatomic 1 Σg 560 435 -125 1.287
HNO2 Nitrous acid 2 A' 1700 1330 -370 1.278
HN3 hydrogen azide 6 A" 607 417 -190 1.456
MgF2 Magnesium fluoride 3 Πu 165 119 -46 1.389
F2O Difluorine monoxide 2 A1 461 370 -91 1.246
F2SO Thionyl Fluoride 2 A' 808 541 -268 1.495
F2SO Thionyl Fluoride 3 A' 530 333 -198 1.595
F2SO Thionyl Fluoride 4 A' 378 185 -193 2.046
F2SO Thionyl Fluoride 5 A" 747 498 -249 1.501
F2SO Thionyl Fluoride 6 A" 393 253 -139 1.551
FOOF Perfluoroperoxide 1 A 1210 770 -440 1.571
NF3 Nitrogen trifluoride 2 A1 647 519 -128 1.246
NF3 Nitrogen trifluoride 4 E 492 389 -103 1.264
PF3 Phosphorus trifluoride 1 A1 892 699 -193 1.277
PF3 Phosphorus trifluoride 2 A1 487 341 -146 1.427
PF3 Phosphorus trifluoride 3 E 860 691 -169 1.245
PF3 Phosphorus trifluoride 4 E 344 251 -93 1.369
SF4 Sulfur tetrafluoride 1 A1 892 642 -250 1.389
SF4 Sulfur tetrafluoride 3 A1 532 341 -191 1.559
SF4 Sulfur tetrafluoride 4 A1 228 87 -141 2.612
SF4 Sulfur tetrafluoride 5 A2 412 326 -86 1.266
SF4 Sulfur tetrafluoride 6 B1 865 644 -220 1.342
SF4 Sulfur tetrafluoride 7 B1 353 244 -109 1.447
SF4 Sulfur tetrafluoride 9 B2 475 356 -119 1.334
SiF4 Silicon tetrafluoride 1 A1 800 617 -183 1.296
SiF4 Silicon tetrafluoride 2 E 268 199 -69 1.347
SiF4 Silicon tetrafluoride 4 T2 389 304 -85 1.278
SeF6 Selenium hexafluoride 1 A1g 707 504 -203 1.402
SeF6 Selenium hexafluoride 2 Eg 659 525 -134 1.254
SeF6 Selenium hexafluoride 3 T1u 780 610 -170 1.279
SeF6 Selenium hexafluoride 4 T1u 437 311 -126 1.407
SeF6 Selenium hexafluoride 5 T2g 405 285 -120 1.423
SeF6 Selenium hexafluoride 6 T2u 264 191 -73 1.381
AsF5 Arsenic pentafluoride 1 A1' 734 563 -171 1.304
AsF5 Arsenic pentafluoride 6 E' 372 299 -73 1.245
BeF2 Beryllium fluoride 1 Σg 769 612 -157 1.256
BrF3 Bromine trifluoride 1 A1 675 528 -147 1.279
BrF3 Bromine trifluoride 2 A1 552 423 -129 1.305
BrF3 Bromine trifluoride 3 A1 242 156 -86 1.555
BrF3 Bromine trifluoride 4 B1 242 188 -54 1.284
BrF3 Bromine trifluoride 6 B2 350 257 -93 1.360
HSO3F Fluorosulfonic acid 2 A 1486 1099 -387 1.352
HSO3F Fluorosulfonic acid 5 A 896 576 -320 1.555
HSO3F Fluorosulfonic acid 6 A 823 500 -323 1.646
HSO3F Fluorosulfonic acid 7 A 562 340 -222 1.652
HSO3F Fluorosulfonic acid 8 A 551 311 -240 1.772
HSO3F Fluorosulfonic acid 9 A 518 292 -226 1.773
HSO3F Fluorosulfonic acid 10 A 409 230 -179 1.776
HSO3F Fluorosulfonic acid 11 A 390 216 -174 1.806
HSO3F Fluorosulfonic acid 12 A 266 33 -233 8.114
FNO Nitrosyl fluoride 2 A' 766 616 -150 1.244
FNO Nitrosyl fluoride 3 A' 520 395 -125 1.316
FNO3 Fluorine nitrate 5 A' 633 436 -197 1.452
FNO3 Fluorine nitrate 6 A' 455 274 -181 1.659
FNO3 Fluorine nitrate 7 A' 303 198 -105 1.528
FNO3 Fluorine nitrate 8 A" 709 530 -179 1.338
FNO3 Fluorine nitrate 9 A" 152 100 -52 1.516
BrF5 bromine pentafluoride 1 A1 683 471 -212 1.450
BrF5 bromine pentafluoride 2 A1 587 383 -204 1.534
BrF5 bromine pentafluoride 3 A1 369 239 -130 1.541
BrF5 bromine pentafluoride 4 B1 312 208 -104 1.502
BrF5 bromine pentafluoride 5 B2 535 384 -151 1.392
BrF5 bromine pentafluoride 6 B2 281 144 -137 1.947
BrF5 bromine pentafluoride 8 E 415 267 -148 1.552
BrF5 bromine pentafluoride 9 E 237 167 -70 1.418
ClF+ clorine monofluoride cation 1 Σ 870 1785 915 0.487
ClF3 Chlorine trifluoride 2 A1 529 279 -250 1.894
ClF3 Chlorine trifluoride 3 A1 328 100 -228 3.280
ClF3 Chlorine trifluoride 4 B1 328 192 -136 1.710
ClF3 Chlorine trifluoride 6 B2 442 238 -204 1.858
Cl2O Dichlorine monoxide 1 A1 639 497 -142 1.286
Cl2O Dichlorine monoxide 2 A1 296 233 -63 1.269
SO2Cl2 Sulfuryl chloride 2 A1 577 387 -190 1.491
SO2Cl2 Sulfuryl chloride 3 A1 408 196 -212 2.086
SO2Cl2 Sulfuryl chloride 4 A1 218 109 -109 1.999
SO2Cl2 Sulfuryl chloride 5 A2 282 154 -128 1.831
SO2Cl2 Sulfuryl chloride 6 B1 586 365 -221 1.604
SO2Cl2 Sulfuryl chloride 7 B1 388 194 -194 2.004
SO2Cl2 Sulfuryl chloride 8 B2 1434 1124 -310 1.276
SO2Cl2 Sulfuryl chloride 9 B2 362 208 -154 1.737
BrOCl BrOCl 2 A' 560 449 -110 1.245
N2O Nitrous oxide 2 Σ 1298 1024 -274 1.267
N2O Nitrous oxide 3 Π 596 383 -213 1.557
S2Cl2 Disulfur dichloride 1 A 546 404 -142 1.352
S2Cl2 Disulfur dichloride 3 A 202 147 -55 1.371
S2Cl2 Disulfur dichloride 4 A 95 71 -24 1.344
S2Cl2 Disulfur dichloride 6 B 244 178 -66 1.369
SiHCl3 Trichlorosilane 2 A1 499 402 -97 1.243
SiHCl3 Trichlorosilane 3 A1 254 203 -51 1.249
NCl3 nitrogen trichloride 1 A1 538 430 -108 1.251
NCl3 nitrogen trichloride 4 E 257 206 -51 1.249
Cl3PO Phosphoryl chloride 2 A1 481 340 -141 1.415
Cl3PO Phosphoryl chloride 3 A1 266 186 -80 1.433
Cl3PO Phosphoryl chloride 4 E 590 433 -157 1.362
Cl3PO Phosphoryl chloride 5 E 333 235 -98 1.415
Cl3PO Phosphoryl chloride 6 E 187 132 -55 1.413
SiCl4 Silane, tetrachloro- 1 A1 424 330 -94 1.284
SiCl4 Silane, tetrachloro- 2 E 150 120 -30 1.254
SiCl4 Silane, tetrachloro- 4 T2 221 177 -44 1.252
PCl5 Phosphorus pentachloride 1 A1' 395 288 -107 1.371
PCl5 Phosphorus pentachloride 2 A1' 370 237 -133 1.562
PCl5 Phosphorus pentachloride 3 A2" 465 371 -94 1.253
PCl5 Phosphorus pentachloride 4 A2" 299 225 -74 1.329
PCl5 Phosphorus pentachloride 5 E' 592 437 -155 1.354
PCl5 Phosphorus pentachloride 6 E' 273 199 -74 1.371
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.672
PCl5 Phosphorus pentachloride 8 E" 261 193 -68 1.351
O3 Ozone 3 B2 1042 2992 1950 0.348
OClO Chlorine dioxide 2 A1 448 311 -137 1.442
OClO Chlorine dioxide 3 B2 1110 587 -523 1.890
SiO Silicon monoxide 1 Σ 1242 940 -301 1.321
NO Nitric oxide 1 Σ 1904 4328 2424 0.440
NO+ nitric oxide cation 1 Σ 2377 1502 -875 1.583
NO2 Nitrogen dioxide 3 B2 1618 3230 1612 0.501
S8 Octasulfur 1 A1 475 368 -107 1.292
S8 Octasulfur 2 A1 218 158 -60 1.379
S8 Octasulfur 4 B2 243 189 -54 1.285
S8 Octasulfur 5 E1 471 366 -105 1.285
S8 Octasulfur 6 E1 191 144 -47 1.323
S8 Octasulfur 7 E2 475 381 -94 1.247
S8 Octasulfur 8 E2 152 117 -35 1.301
S8 Octasulfur 11 E3 248 187 -61 1.328
N2O4 Dinitrogen tetroxide 3 Ag 265 177 -88 1.498
N2O4 Dinitrogen tetroxide 7 B2g 657 492 -165 1.337
N2O4 Dinitrogen tetroxide 9 B2u 265 123 -142 2.147
N2O4 Dinitrogen tetroxide 11 B3g 480 351 -129 1.368
N2O4 Dinitrogen tetroxide 12 B3u 425 316 -109 1.346
N2O3 Dinitrogen trioxide 5 A' 627 424 -203 1.480
N2O3 Dinitrogen trioxide 7 A' 205 103 -102 1.987
N2O3 Dinitrogen trioxide 8 A" 414 320 -94 1.295
N2O3 Dinitrogen trioxide 9 A" 63 171 108 0.368
SCl2 Sulfur dichloride 1 A1 525 409 -116 1.283
SCl2 Sulfur dichloride 2 A1 208 152 -56 1.369
SCl2 Sulfur dichloride 3 B2 535 421 -114 1.270
SiF silicon monofluoride 1 Σ 857 671 -186 1.278
NS Mononitrogen monosulfide 1 Σ 1219 717 -501 1.699
NS+ nitrogen sulfide cation 1 Σ 1415 790 -625 1.792
VO Vanadium monoxide 1 Σ 1011 2382 1370 0.425
C3 carbon trimer 3 Πu 63 205 142 0.309
TiO Titanium monoxide 1 Σ 1009 1415 406 0.713
MgOH magnesium hydroxide 3 Π 188 366 178 0.514
PO2 Phosphorus dioxide 2 A1 397 319 -78 1.245
PO2 Phosphorus dioxide 3 B2 1328 2368 1040 0.561
CaOH Calcium monohydroxide 2 Σ 353 538 185 0.657
C4 Carbon tetramer 4 Πg 323 145 -178 2.226
P2 Phosphorus diatomic 1 Σg 781 513 -268 1.522
P4 Phosphorus tetramer 1 A1 601 435 -165 1.380
P4 Phosphorus tetramer 2 E 361 255 -106 1.415
P4 Phosphorus tetramer 3 T2 467 324 -143 1.441
Se2 Selenium diatomic 1 Σg 385 287 -98 1.342
AsP Arsenic monophosphide 1 Σ 604 402 -202 1.502
PS phosphorus sulfide 1 Σ 739 439 -300 1.683
PS+ phosphorus monosulfide cation 1 Σ 845 564 -281 1.497
CP Carbon monophosphide 1 Σ 1240 916 -324 1.354
S3- Sulfur trimer anion 3 B2 594 -888 -1482 -0.669
S3 Sulfur trimer 2 A1 281 209 -72 1.347
Si2 Silicon diatomic 1 Σg 511 405 -106 1.262
BrNO Nitrosyl bromide 1 A' 1832 1467 -365 1.249
BrNO Nitrosyl bromide 2 A' 548 436 -112 1.256
BrNO Nitrosyl bromide 3 A' 269 207 -62 1.299
Fe(CO)5 Iron pentacarbonyl 10 E' 2013 2508 495 0.803
Fe(CO)5 Iron pentacarbonyl 11 E' 645 974 329 0.662
Fe(CO)5 Iron pentacarbonyl 14 E' 105 161 57 0.650
H2S2 Disulfane 4 A 417 318 -100 1.314
F3PO Phosphoryl fluoride 2 A1 873 622 -251 1.402
F3PO Phosphoryl fluoride 3 A1 472 333 -139 1.418
F3PO Phosphoryl fluoride 4 E 991 736 -255 1.347
F3PO Phosphoryl fluoride 5 E 482 316 -166 1.526
F3PO Phosphoryl fluoride 6 E 336 222 -114 1.511
ND3 Ammonia-d3 2 A1 748 521 -227 1.435
SiCl2 Dichlorosilylene 2 A1 201 159 -42 1.263
AlCl Aluminum monochloride 1 Σ 482 376 -106 1.281
BF Boron monofluoride 1 Σ 1402 1094 -308 1.281
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.311
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1077 -446 1.415
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 484 -119 1.247
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 289 -75 1.260
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 340 -83 1.245
SF5Cl sulfur chloropentafluoride 1 A1 855 639 -216 1.338
SF5Cl sulfur chloropentafluoride 2 A1 707 488 -219 1.450
SF5Cl sulfur chloropentafluoride 3 A1 602 391 -211 1.541
SF5Cl sulfur chloropentafluoride 4 A1 402 270 -132 1.490
SF5Cl sulfur chloropentafluoride 5 B1 625 298 -327 2.100
SF5Cl sulfur chloropentafluoride 7 B2 505 207 -298 2.445
SF5Cl sulfur chloropentafluoride 8 E 909 710 -199 1.280
SF5Cl sulfur chloropentafluoride 9 E 579 341 -238 1.699
SF5Cl sulfur chloropentafluoride 10 E 441 261 -180 1.687
SF5Cl sulfur chloropentafluoride 11 E 397 163 -234 2.430
SF2 sulfur difluoride 1 A1 839 667 -171 1.256
SF2 sulfur difluoride 2 A1 355 244 -111 1.457
AlF2Cl Aluminum chloride difluoride 6 B2 200 160 -40 1.248
HPO HPO 2 A' 1188 891 -297 1.333
HPO HPO 3 A' 986 760 -226 1.297
SO+ sulfur monoxide cation 1 Σ 1360 865 -495 1.572
SO Sulfur monoxide 1 Σ 1069 568 -501 1.882
BrCl Bromine monochloride 1 Σ 444 354 -91 1.256
BrF+ bromine fluoride cation 1 Σ 750 1630 880 0.460
SiCl Clorosilylidyne 1 Σ 536 417 -118 1.283
H3O+ hydronium cation 2 A1 954 565 -389 1.688
HNO Nitrosyl hydride 3 A' 1501 1160 -341 1.294
PO- phosphorus monoxide anion 1 Σ 1000 805 -195 1.242
PO Phosphorus monoxide 1 Σ 1233 3991 2758 0.309
PO+ phosphorus monoxide cation 1 Σ 1405 894 -511 1.571
AlO Aluminum monoxide 1 Σ 979 668 -312 1.467
ClONO2 Chlorine nitrate 5 A' 563 409 -154 1.376
ClONO2 Chlorine nitrate 6 A' 434 285 -149 1.523
ClONO2 Chlorine nitrate 7 A' 273 188 -86 1.456
ClONO2 Chlorine nitrate 8 A" 711 557 -154 1.277
ClONO2 Chlorine nitrate 9 A" 124 94 -30 1.323
SiF3 Silicon trifluoride radical 1 A1 835 670 -165 1.246
SiF3 Silicon trifluoride radical 2 A1 406 318 -88 1.275
SiF3 Silicon trifluoride radical 4 E 290 222 -68 1.306
ClO Monochlorine monoxide 1 Σ 854 1248 394 0.684
CaCl calcium monochloride 1 Σ 368 293 -75 1.255
SCN thiocyanato radical 1 Σ 1942 2769 827 0.701
PF phosphorus monofluoride 1 Σ 847 672 -175 1.260
PF+ phosphorus monofluoride cation 1 Σ 1053 799 -254 1.318
ClOO chloroperoxy radical 1 A' 1443 3199 1756 0.451
ClOO chloroperoxy radical 2 A' 414 1084 670 0.382
ClOO chloroperoxy radical 3 A' 201 433 232 0.465
PN Phosphorus mononitride 1 Σ 1337 773 -564 1.729
PN+ phosphorus nitride cation 1 Σ 1200 829 -371 1.448
GeO Germanium monoxide 1 Σ 986 792 -194 1.245
SSO Disulfur monoxide 3 A' 380 295 -85 1.289
OBrO OBrO 3 B2 849 497 -352 1.707
BrOBr Bromine oxide 1 A1 533 408 -125 1.305
S2 Sulfur diatomic 1 Σg 726 501 -225 1.449
H2OH2O water dimer 7 A' 143 217 74 0.658
H2OH2O water dimer 8 A' 103 208 105 0.495
H2OH2O water dimer 10 A" 523 764 241 0.685
H2OH2O water dimer 11 A" 108 199 91 0.542
H2OH2O water dimer 12 A" 88 135 47 0.651
F3- trifluoride anion 1 Σg 461 343 -118 1.343
H2POH Phosphinous acid 6 A' 797 630 -167 1.266
H2POH Phosphinous acid 9 A" 375 237 -138 1.581
AsN Arsenic mononitride 1 Σ 1069 571 -498 1.873
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.187
ClS2 Sulfur chloride 1 A' 662 1140 478 0.581
BrONO2 Bromine nitrate 5 A' 564 427 -137 1.321
BrONO2 Bromine nitrate 8 A" 728 578 -150 1.259
HNB hydrogen nitrogen boron 3 Π 433 637 204 0.679
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.530
NNS Nitrogen sulfide 1 Σ 2048 1411 -636 1.451
ClONO chlorine nitrite 1 A' 1715 1360 -355 1.261
ClONO chlorine nitrite 4 A' 406 267 -139 1.522
ClONO chlorine nitrite 5 A' 270 176 -94 1.534
CH3BO Borane, methyloxo- 7 E 897 1455 558 0.616
BrONO Bromine nitrite 2 A' 836 645 -191 1.296
BrONO Bromine nitrite 4 A' 391 263 -128 1.485
ONONO Nitrosyl nitrite 1 A1 1740 1348 -392 1.291
ONONO Nitrosyl nitrite 2 A1 974 776 -198 1.255
ONONO Nitrosyl nitrite 3 A1 395 312 -83 1.265
ONONO Nitrosyl nitrite 7 B2 1697 1317 -380 1.289
ONONO Nitrosyl nitrite 8 B2 705 564 -141 1.249
ONONO Nitrosyl nitrite 9 B2 380 212 -168 1.795