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 MP2/6-31G
Calculated values were scaled by 0.9568.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 216 71 0.672
C3H4O2 β–Propiolactone 21 A" 113 166 53 0.681
CH3CONH2 Acetamide 20 A 259 372 113 0.696
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 798 -208 1.261
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 290 -92 1.318
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 233 -75 1.321
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 217 -116 1.537
C2H6O2S Dimethyl sulfone 8 A1 496 364 -132 1.363
C2H6O2S Dimethyl sulfone 9 A1 294 215 -79 1.368
C2H6O2S Dimethyl sulfone 13 A2 326 211 -115 1.548
C2H6O2S Dimethyl sulfone 19 B1 396 275 -121 1.441
C2H6O2S Dimethyl sulfone 20 B1 262 174 -88 1.510
C2H6O2S Dimethyl sulfone 27 B2 465 319 -146 1.459
C6H6 Benzene 8 B2g 703 475 -228 1.479
C2H2 Acetylene 4 Πg 612 379 -233 1.616
CH3CN Acetonitrile 8 E 362 282 -80 1.285
CHONH2 formamide 12 A" 289 439 150 0.658
HNCO Isocyanic acid 6 A" 656 501 -156 1.311
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.471
C3F8 perfluoropropane 13 A2 276 211 -65 1.310
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.287
CH3COCH2CH3 2-Butanone 33 A" 87 54 -33 1.605
CH3COOCH3 methyl acetate 27 A" 110 79 -31 1.401
C9H8 Indene 40 A" 690 492 -198 1.402
C9H8 Indene 41 A" 549 406 -143 1.353
C6H5CN phenyl cyanide 19 B1 688 509 -179 1.353
C6H5CHO benzaldehyde 32 A" 688 461 -227 1.492
C6H4O2 parabenzoquinone 16 B2g 794 589 -205 1.349
C6H4O2 parabenzoquinone 17 B2g 241 184 -57 1.307
CHCCH2CH3 1-Butyne 15 A' 197 141 -55 1.389
CHCCH2CH3 1-Butyne 24 A" 213 143 -70 1.492
C3H3N acrylonitrile 15 A" 362 265 -97 1.367
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.912
C6H5Cl chlorobenzene 18 B1 685 505 -180 1.356
C3H2N2 Malononitrile 6 A1 167 125 -42 1.337
C3H2N2 Malononitrile 8 A2 367 288 -79 1.276
C3H2N2 Malononitrile 11 B1 337 266 -71 1.265
C3H2N2 Malononitrile 15 B2 366 290 -76 1.262
C4H4N2 Succinonitrile 17 Bg 387 277 -110 1.396
C4H9N Pyrrolidine 36 A" 65 8 -57 7.945
CO2 Carbon dioxide 3 Πu 667 498 -169 1.339
C5H8 Cyclopentene 18 A' 254 115 -139 2.205
C8H8 cubane 8 Eu 617 382 -235 1.614
CH2N4 1H-Tetrazole 11 A' 925 735 -190 1.259
C2H4O3 trioxolane124 21 B 193 149 -44 1.298
CH2NN diazomethane 6 B1 406 226 -180 1.798
CF3CN Acetonitrile, trifluoro- 8 E 196 145 -51 1.353
HOCN cyanic acid 5 A' 460 322 -138 1.428
C4H6O2 2,3-Butanedione 21 Bg 240 116 -124 2.072
C4H2 Diacetylene 7 Πg 482 -847 -1329 -0.569
C4H2 Diacetylene 8 Πu 630 436 -194 1.445
C4H2 Diacetylene 9 Πu 231 91 -140 2.530
C2N2 Cyanogen 4 Πg 503 401 -102 1.254
C2N2 Cyanogen 5 Πu 234 179 -55 1.308
C6H5F Fluorobenzene 18 B1 685 457 -228 1.498
OCS Carbonyl sulfide 3 Π 520 399 -121 1.303
C2H3NO3 Oxamic acid 3 A' 2600 3435 835 0.757
C2H3NO3 Oxamic acid 16 A" 984 730 -254 1.348
C2H3NO3 Oxamic acid 17 A" 815 630 -185 1.294
C2H3NO3 Oxamic acid 18 A" 745 584 -161 1.276
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.449
C3H6O Oxetane 7 A1 1018 798 -220 1.276
C3H6O Oxetane 18 B1 90 -81 -170 -1.115
C3H6O Oxetane 23 B2 1228 936 -292 1.312
ClCN chlorocyanogen 3 Π 378 299 -79 1.263
HCNO fulminic acid 5 Π 224 -415 -639 -0.540
C6H4F2 1,4-difluorobenzene 16 B2g 692 438 -254 1.580
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
HCCCl Chloroacetylene 5 Π 326 229 -97 1.424
COBr2 Carbonic dibromide 4 B1 757 469 -288 1.614
COBr2 Carbonic dibromide 6 B2 512 311 -201 1.648
CH3SSCH3 Disulfide, dimethyl 10 A 509 399 -110 1.276
CH3SSCH3 Disulfide, dimethyl 11 A 240 191 -49 1.259
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.580
C6H8 1,4-Cyclohexadiene 19 B1u 108 47 -61 2.320
C4H2N2 Fumaronitrile 12 Bg 383 283 -100 1.351
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1574 -1396 1.886
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1476 -1453 1.985
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1086 -300 1.276
C5H8O Methyl cyclopropyl ketone 10 A' 1352 977 -375 1.383
C5H8O Methyl cyclopropyl ketone 11 A' 1201 885 -316 1.358
C5H8O Methyl cyclopropyl ketone 12 A' 1170 730 -440 1.602
C5H8O Methyl cyclopropyl ketone 13 A' 1096 365 -731 3.001
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3044 2016 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1469 604 0.589
C5H8O Methyl cyclopropyl ketone 32 A" 822 1210 388 0.679
C5H8O Methyl cyclopropyl ketone 33 A" 601 1054 453 0.570
C5H8O Methyl cyclopropyl ketone 34 A" 265 586 321 0.452
C4H6O Cyclobutanone 13 A2 909 695 -214 1.308
GeO2 Germanium dioxide 3 Πu 196 99 -97 1.978
LiOH lithium hydroxide 3 Π 257 451 195 0.569
SiF2+ Silicon difluoride cation 2 A1 350 256 -94 1.366
FCN Cyanogen fluoride 3 Π 451 310 -141 1.455
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 331 -125 1.379
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.778
CCl2 dichloromethylene 3 B2 758 568 -190 1.335
FCO Carbonyl fluoride 1 A' 1862 2367 505 0.787
FCO+ Carbonyl fluoride cation 3 Π 650 428 -222 1.520
C2H Ethynyl radical 3 Π 372 774 403 0.480
CH3OO methylperoxy radical 12 A" 170 117 -53 1.459
CH3 Methyl radical 2 A2" 606 456 -150 1.329
SF6 Sulfur Hexafluoride 1 A1g 774 570 -203 1.356
SF6 Sulfur Hexafluoride 4 T1u 616 384 -231 1.602
SF6 Sulfur Hexafluoride 5 T2g 525 324 -201 1.622
SF6 Sulfur Hexafluoride 6 T2u 347 211 -136 1.645
CH2OH Hydroxymethyl radical 8 A 482 690 208 0.698
CH2OH Hydroxymethyl radical 9 A 234 422 188 0.555
HCO Formyl radical 1 A' 2434 3145 710 0.774
HCO Formyl radical 2 A' 1868 2330 461 0.802
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.318
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 108 -156 2.451
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 83 -275 4.313
SO2F2 Sulfuryl fluoride 1 A1 1269 999 -270 1.270
SO2F2 Sulfuryl fluoride 2 A1 848 629 -219 1.347
SO2F2 Sulfuryl fluoride 3 A1 544 366 -178 1.487
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.723
SO2F2 Sulfuryl fluoride 5 A2 388 229 -159 1.695
SO2F2 Sulfuryl fluoride 6 B1 885 661 -224 1.339
SO2F2 Sulfuryl fluoride 7 B1 539 330 -209 1.631
SO2F2 Sulfuryl fluoride 8 B2 1502 1154 -348 1.302
SO2F2 Sulfuryl fluoride 9 B2 553 353 -200 1.569
HCCF Fluoroacetylene 5 Π 367 188 -179 1.951
CH3CO Acetyl radical 4 A' 1420 3034 1614 0.468
OH- hydroxide anion 1 Σ 3738 3124 -615 1.197
CHCl2 dichloromethyl radical 4 A' 190 274 84 0.693
CCl carbon monochloride 1 Σ 877 670 -207 1.309
C4H6 Methylenecyclopropane 17 B1 360 269 -91 1.338
SO2 Sulfur dioxide 1 A1 1151 918 -233 1.254
SO2 Sulfur dioxide 2 A1 518 383 -134 1.350
SO3 Sulfur trioxide 1 A1' 1065 845 -220 1.260
SO3 Sulfur trioxide 2 A2" 498 292 -206 1.708
SO3 Sulfur trioxide 4 E' 530 362 -168 1.463
SeS- selenium monosulfide anion 1 Σ 469 345 -124 1.359
SeS Selenium monosulfide 1 Σ 556 389 -167 1.429
C2Cl2 dichloroacetylene 4 Πg 333 235 -98 1.418
C2Cl2+ dichloroacetylene cation 4 Πg 318 98 -220 3.240
C2Cl2+ dichloroacetylene cation 5 Πu 233 142 -91 1.637
HClO4 perchloric acid 2 A' 1307 972 -335 1.345
HClO4 perchloric acid 3 A' 1180 760 -420 1.552
HClO4 perchloric acid 4 A' 1038 692 -346 1.500
HClO4 perchloric acid 5 A' 711 443 -268 1.605
HClO4 perchloric acid 6 A' 569 340 -229 1.673
HClO4 perchloric acid 7 A' 548 293 -255 1.872
HClO4 perchloric acid 8 A' 405 211 -194 1.920
HClO4 perchloric acid 9 A" 1242 751 -491 1.653
HClO4 perchloric acid 10 A" 576 347 -229 1.659
HClO4 perchloric acid 11 A" 408 225 -183 1.812
HClO4 perchloric acid 12 A" 191 -59 -250 -3.241
ClFO3 Perchloryl fluoride 1 A1 1061 818 -243 1.296
ClFO3 Perchloryl fluoride 2 A1 715 386 -329 1.853
ClFO3 Perchloryl fluoride 3 A1 549 252 -297 2.174
ClFO3 Perchloryl fluoride 4 E 1315 832 -483 1.580
ClFO3 Perchloryl fluoride 5 E 589 343 -246 1.718
ClFO3 Perchloryl fluoride 6 E 405 189 -216 2.137
SiO2 silicon dioxide 3 Πu 273 135 -138 2.022
PF5 Phosphorus pentafluoride 1 A1' 816 649 -167 1.258
PF5 Phosphorus pentafluoride 4 A2" 575 428 -147 1.342
PF5 Phosphorus pentafluoride 6 E' 533 396 -137 1.345
PF5 Phosphorus pentafluoride 8 E" 520 368 -152 1.413
NH3 Ammonia 2 A1 950 672 -278 1.413
H2SO4 Sulfuric acid 4 A 831 592 -239 1.404
H2SO4 Sulfuric acid 5 A 548 373 -176 1.471
H2SO4 Sulfuric acid 6 A 422 295 -127 1.429
H2SO4 Sulfuric acid 7 A 379 228 -150 1.658
H2SO4 Sulfuric acid 8 A 224 148 -76 1.516
H2SO4 Sulfuric acid 12 B 882 640 -241 1.377
H2SO4 Sulfuric acid 13 B 558 345 -213 1.617
H2SO4 Sulfuric acid 14 B 506 331 -175 1.528
H2SO4 Sulfuric acid 15 B 288 153 -135 1.879
SOCl2 thionyl chloride 2 A' 492 300 -192 1.639
SOCl2 thionyl chloride 3 A' 344 212 -132 1.623
SOCl2 thionyl chloride 4 A' 194 89 -105 2.183
SOCl2 thionyl chloride 5 A" 455 292 -163 1.556
SOCl2 thionyl chloride 6 A" 284 177 -107 1.601
PCl3 Phosphorus trichloride 1 A1 504 392 -112 1.286
PCl3 Phosphorus trichloride 2 A1 252 191 -61 1.321
PCl3 Phosphorus trichloride 4 E 198 139 -59 1.429
H2O2 Hydrogen peroxide 4 A 371 153 -218 2.423
N2 Nitrogen diatomic 1 Σg 2359 1875 -484 1.258
O2 Oxygen diatomic 1 Σg 1580 878 -702 1.799
O2+ diatomic oxygen cation 1 Σg 1906 201 -1705 9.489
Cl2 Chlorine diatomic 1 Σg 560 424 -136 1.321
HNO2 Nitrous acid 5 A' 596 453 -142 1.314
HN3 hydrogen azide 4 A' 1151 901 -250 1.277
HN3 hydrogen azide 6 A" 607 439 -168 1.383
MgF2 Magnesium fluoride 3 Πu 165 114 -51 1.445
F2O Difluorine monoxide 2 A1 461 352 -109 1.309
F2SO Thionyl Fluoride 2 A' 808 612 -196 1.321
F2SO Thionyl Fluoride 3 A' 530 367 -163 1.445
F2SO Thionyl Fluoride 4 A' 378 217 -161 1.739
F2SO Thionyl Fluoride 5 A" 747 579 -168 1.290
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.489
FOOF Perfluoroperoxide 1 A 1210 729 -481 1.659
FOOF Perfluoroperoxide 4 A 202 160 -42 1.266
NF3 Nitrogen trifluoride 4 E 492 381 -111 1.291
PF3 Phosphorus trifluoride 2 A1 487 364 -123 1.339
PF3 Phosphorus trifluoride 4 E 344 256 -88 1.343
SF4 Sulfur tetrafluoride 1 A1 892 688 -204 1.297
SF4 Sulfur tetrafluoride 3 A1 532 390 -142 1.366
SF4 Sulfur tetrafluoride 4 A1 228 75 -153 3.046
SiF4 Silicon tetrafluoride 2 E 268 213 -55 1.255
SeF6 Selenium hexafluoride 4 T1u 437 340 -97 1.286
SeF6 Selenium hexafluoride 5 T2g 405 309 -96 1.312
SeF6 Selenium hexafluoride 6 T2u 264 195 -69 1.354
BrF3 Bromine trifluoride 1 A1 675 536 -139 1.260
BrF3 Bromine trifluoride 2 A1 552 437 -115 1.264
BrF3 Bromine trifluoride 4 B1 242 190 -52 1.275
FNO3 Fluorine nitrate 5 A' 633 446 -187 1.419
FNO3 Fluorine nitrate 6 A' 455 310 -145 1.468
FNO3 Fluorine nitrate 7 A' 303 210 -93 1.443
FNO3 Fluorine nitrate 8 A" 709 551 -158 1.287
FNO3 Fluorine nitrate 9 A" 152 101 -51 1.505
BrF5 bromine pentafluoride 1 A1 683 492 -191 1.389
BrF5 bromine pentafluoride 2 A1 587 420 -167 1.399
BrF5 bromine pentafluoride 3 A1 369 283 -86 1.302
BrF5 bromine pentafluoride 4 B1 312 222 -90 1.404
BrF5 bromine pentafluoride 6 B2 281 180 -101 1.563
BrF5 bromine pentafluoride 8 E 415 308 -107 1.348
BrF5 bromine pentafluoride 9 E 237 166 -71 1.431
ClF+ clorine monofluoride cation 1 Σ 870 1792 922 0.486
ClF3 Chlorine trifluoride 1 A1 752 578 -174 1.301
ClF3 Chlorine trifluoride 2 A1 529 349 -180 1.517
ClF3 Chlorine trifluoride 3 A1 328 185 -143 1.777
ClF3 Chlorine trifluoride 4 B1 328 207 -121 1.586
ClF3 Chlorine trifluoride 6 B2 442 282 -160 1.570
Cl2O Dichlorine monoxide 1 A1 639 494 -145 1.295
Cl2O Dichlorine monoxide 2 A1 296 233 -63 1.270
SO2Cl2 Sulfuryl chloride 2 A1 577 407 -170 1.417
SO2Cl2 Sulfuryl chloride 3 A1 408 203 -205 2.008
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.062
SO2Cl2 Sulfuryl chloride 5 A2 282 150 -132 1.878
SO2Cl2 Sulfuryl chloride 6 B1 586 367 -219 1.595
SO2Cl2 Sulfuryl chloride 7 B1 388 201 -187 1.928
SO2Cl2 Sulfuryl chloride 9 B2 362 205 -157 1.763
ZnCN Zinc monocyanide 3 Π 212 131 -81 1.618
GeCl Germanium monochloride 1 Σ 408 324 -84 1.259
N2O Nitrous oxide 3 Π 596 369 -227 1.615
S2Cl2 Disulfur dichloride 1 A 546 380 -166 1.435
S2Cl2 Disulfur dichloride 3 A 202 144 -58 1.401
S2Cl2 Disulfur dichloride 4 A 95 69 -26 1.386
S2Cl2 Disulfur dichloride 6 B 244 174 -70 1.403
NCl3 nitrogen trichloride 1 A1 538 417 -121 1.291
NCl3 nitrogen trichloride 2 A1 349 278 -71 1.255
NCl3 nitrogen trichloride 3 E 642 499 -143 1.287
NCl3 nitrogen trichloride 4 E 257 200 -57 1.285
Cl3PO Phosphoryl chloride 2 A1 481 338 -143 1.423
Cl3PO Phosphoryl chloride 3 A1 266 191 -75 1.391
Cl3PO Phosphoryl chloride 4 E 590 427 -163 1.381
Cl3PO Phosphoryl chloride 5 E 333 242 -91 1.377
Cl3PO Phosphoryl chloride 6 E 187 130 -57 1.434
SiCl4 Silane, tetrachloro- 1 A1 424 337 -87 1.256
SiCl4 Silane, tetrachloro- 2 E 150 118 -32 1.266
PCl5 Phosphorus pentachloride 1 A1' 395 285 -110 1.388
PCl5 Phosphorus pentachloride 2 A1' 370 230 -140 1.607
PCl5 Phosphorus pentachloride 3 A2" 465 357 -108 1.304
PCl5 Phosphorus pentachloride 4 A2" 299 223 -76 1.344
PCl5 Phosphorus pentachloride 5 E' 592 434 -158 1.364
PCl5 Phosphorus pentachloride 6 E' 273 193 -80 1.414
PCl5 Phosphorus pentachloride 7 E' 100 62 -38 1.613
PCl5 Phosphorus pentachloride 8 E" 261 189 -72 1.380
O3 Ozone 3 B2 1042 2908 1865 0.358
OClO Chlorine dioxide 1 A1 946 753 -192 1.256
OClO Chlorine dioxide 2 A1 448 322 -125 1.389
OClO Chlorine dioxide 3 B2 1110 608 -502 1.825
SiO Silicon monoxide 1 Σ 1242 958 -284 1.296
NO Nitric oxide 1 Σ 1904 4352 2447 0.438
NO+ nitric oxide cation 1 Σ 2377 1682 -695 1.413
NO2 Nitrogen dioxide 3 B2 1618 2057 439 0.787
S8 Octasulfur 1 A1 475 356 -119 1.335
S8 Octasulfur 2 A1 218 156 -62 1.401
S8 Octasulfur 4 B2 243 184 -59 1.319
S8 Octasulfur 5 E1 471 355 -116 1.327
S8 Octasulfur 6 E1 191 142 -49 1.345
S8 Octasulfur 7 E2 475 368 -107 1.292
S8 Octasulfur 8 E2 152 114 -38 1.336
S8 Octasulfur 11 E3 248 182 -66 1.363
N2O4 Dinitrogen tetroxide 3 Ag 265 207 -58 1.283
N2O4 Dinitrogen tetroxide 7 B2g 657 518 -139 1.267
N2O4 Dinitrogen tetroxide 9 B2u 265 128 -137 2.067
N2O4 Dinitrogen tetroxide 11 B3g 480 369 -111 1.302
N2O4 Dinitrogen tetroxide 12 B3u 425 329 -96 1.290
N2O3 Dinitrogen trioxide 5 A' 627 482 -145 1.302
N2O3 Dinitrogen trioxide 7 A' 205 131 -74 1.567
N2O3 Dinitrogen trioxide 9 A" 63 169 106 0.373
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.327
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.423
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.320
NS Mononitrogen monosulfide 1 Σ 1219 692 -527 1.761
NS+ nitrogen sulfide cation 1 Σ 1415 763 -652 1.855
VO Vanadium monoxide 1 Σ 1011 2428 1416 0.417
C3 carbon trimer 3 Πu 63 -150 -213 -0.423
C5H5- cylopentadienyl anion 8 E1" 625 475 -150 1.317
C5H5- cylopentadienyl anion 14 E2" 600 431 -169 1.393
TiO Titanium monoxide 1 Σ 1009 1722 713 0.586
SiP Silicon monophosphide 1 Σ 616 390 -225 1.578
PO2 Phosphorus dioxide 3 B2 1328 2387 1060 0.556
CaOH Calcium monohydroxide 2 Σ 353 586 233 0.602
P2 Phosphorus diatomic 1 Σg 781 514 -267 1.519
P4 Phosphorus tetramer 1 A1 601 419 -181 1.432
P4 Phosphorus tetramer 2 E 361 246 -115 1.469
P4 Phosphorus tetramer 3 T2 467 316 -151 1.478
Se2 Selenium diatomic 1 Σg 385 271 -115 1.424
AsP Arsenic monophosphide 1 Σ 604 417 -187 1.448
PS phosphorus sulfide 1 Σ 739 415 -324 1.782
PS+ phosphorus monosulfide cation 1 Σ 845 559 -286 1.511
CP Carbon monophosphide 1 Σ 1240 936 -304 1.325
S3- Sulfur trimer anion 3 B2 594 -945 -1539 -0.629
S3 Sulfur trimer 1 A1 581 454 -127 1.280
S3 Sulfur trimer 2 A1 281 207 -74 1.355
Si2 Silicon diatomic 1 Σg 511 397 -114 1.288
ClNO2 Nitryl chloride 3 A1 364 270 -93 1.345
ClNO2 Nitryl chloride 6 B2 408 325 -83 1.255
H2S2 Disulfane 3 A 515 402 -112 1.280
H2S2 Disulfane 4 A 417 320 -97 1.304
F3PO Phosphoryl fluoride 3 A1 472 360 -112 1.311
F3PO Phosphoryl fluoride 5 E 482 339 -143 1.420
F3PO Phosphoryl fluoride 6 E 336 235 -101 1.430
ND3 Ammonia-d3 2 A1 748 514 -234 1.454
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.312
AlCl Aluminum monochloride 1 Σ 482 382 -100 1.261
SiH- silicon monohydride anion 1 Σ 2175 1654 -521 1.315
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1167 -356 1.305
SF5Cl sulfur chloropentafluoride 2 A1 707 545 -162 1.297
SF5Cl sulfur chloropentafluoride 3 A1 602 411 -191 1.463
SF5Cl sulfur chloropentafluoride 4 A1 402 270 -132 1.491
SF5Cl sulfur chloropentafluoride 5 B1 625 309 -316 2.025
SF5Cl sulfur chloropentafluoride 7 B2 505 208 -297 2.425
SF5Cl sulfur chloropentafluoride 9 E 579 358 -221 1.616
SF5Cl sulfur chloropentafluoride 10 E 441 266 -175 1.658
SF5Cl sulfur chloropentafluoride 11 E 397 162 -235 2.446
SF2 sulfur difluoride 2 A1 355 251 -104 1.414
HPO HPO 2 A' 1188 891 -297 1.333
SO Sulfur monoxide 1 Σ 1069 610 -459 1.752
BrCl Bromine monochloride 1 Σ 444 349 -95 1.274
BrF+ bromine fluoride cation 1 Σ 750 1524 774 0.492
HOClO Chlorous acid 4 A 592 341 -251 1.736
SiCl Clorosilylidyne 1 Σ 536 417 -119 1.285
H3O+ hydronium cation 2 A1 954 528 -427 1.809
ZnH2 Zinc hydride 3 Πu 633 487 -145 1.298
HNO Nitrosyl hydride 3 A' 1501 1152 -349 1.303
PO Phosphorus monoxide 1 Σ 1233 5235 4002 0.236
PO+ phosphorus monoxide cation 1 Σ 1405 924 -481 1.521
AlO Aluminum monoxide 1 Σ 979 720 -259 1.360
ClONO2 Chlorine nitrate 5 A' 563 399 -164 1.411
ClONO2 Chlorine nitrate 6 A' 434 268 -166 1.616
ClONO2 Chlorine nitrate 7 A' 273 181 -92 1.510
ClONO2 Chlorine nitrate 8 A" 711 559 -152 1.272
ClONO2 Chlorine nitrate 9 A" 124 89 -35 1.387
ClO Monochlorine monoxide 1 Σ 854 1224 370 0.697
FO2 Dioxygen monofluoride 1 A' 1487 4177 2690 0.356
FO2 Dioxygen monofluoride 2 A' 579 995 416 0.582
FO2 Dioxygen monofluoride 3 A' 376 555 179 0.677
CaCl calcium monochloride 1 Σ 368 291 -77 1.263
SCN thiocyanato radical 1 Σ 1942 2828 886 0.687
ClOO chloroperoxy radical 1 A' 1443 2924 1481 0.494
ClOO chloroperoxy radical 2 A' 414 1002 588 0.413
ClOO chloroperoxy radical 3 A' 201 431 229 0.468
PN Phosphorus mononitride 1 Σ 1337 772 -565 1.732
PN+ phosphorus nitride cation 1 Σ 1200 822 -378 1.460
BCl boron monochloride 1 Σ 840 650 -190 1.293
SSO Disulfur monoxide 3 A' 380 293 -87 1.296
OBrO OBrO 3 B2 849 575 -274 1.477
BrOBr Bromine oxide 1 A1 533 411 -122 1.297
S2 Sulfur diatomic 1 Σg 726 477 -248 1.520
H2POH Phosphinous acid 9 A" 375 229 -146 1.635
AsN Arsenic mononitride 1 Σ 1069 618 -451 1.730
H3+ hydrogen trimer cation 1 A1' 3178 3585 407 0.886
Mg2 Magnesium diatomic 1 Σg 51 314 263 0.163
ClS2 Sulfur chloride 1 A' 662 513 -149 1.290
BrONO2 Bromine nitrate 5 A' 564 388 -176 1.453
ZnCH3 Zinc monomethyl 6 E 315 623 308 0.505
NNS Nitrogen sulfide 1 Σ 2048 1520 -527 1.347
ClONO chlorine nitrite 2 A' 858 676 -182 1.269
ClONO chlorine nitrite 4 A' 406 319 -87 1.274
ClONO chlorine nitrite 5 A' 270 177 -93 1.530
CH3BO Borane, methyloxo- 7 E 897 1472 576 0.609
BrONO Bromine nitrite 2 A' 836 637 -199 1.313
BrONO Bromine nitrite 4 A' 391 288 -103 1.360
HSO3 HOSO2 3 A 1296 1026 -270 1.264
HSO3 HOSO2 6 A 538 360 -179 1.497
ONONO Nitrosyl nitrite 2 A1 974 742 -232 1.313
ONONO Nitrosyl nitrite 3 A1 395 310 -85 1.275
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.308
ONONO Nitrosyl nitrite 8 B2 705 550 -154 1.281
ONONO Nitrosyl nitrite 9 B2 380 237 -143 1.603