National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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-121G
Calculated values were scaled by 0.976.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 524 -133 1.253
CH3COOH Acetic acid 18 A" 93 75 -18 1.248
CH3OH Methyl alcohol 12 A" 200 343 143 0.584
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 773 -233 1.302
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 287 -95 1.330
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.329
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 240 -93 1.386
C2H6O2S Dimethyl sulfone 6 A1 1013 792 -221 1.279
C2H6O2S Dimethyl sulfone 7 A1 703 569 -134 1.236
C2H6O2S Dimethyl sulfone 8 A1 496 334 -162 1.485
C2H6O2S Dimethyl sulfone 9 A1 294 199 -95 1.475
C2H6O2S Dimethyl sulfone 13 A2 326 222 -104 1.466
C2H6O2S Dimethyl sulfone 19 B1 396 264 -132 1.500
C2H6O2S Dimethyl sulfone 20 B1 262 174 -88 1.508
C2H6O2S Dimethyl sulfone 27 B2 465 321 -144 1.450
C2H4 Ethylene 7 B2g 940 763 -176 1.231
C2H4+ Ethylene cation 4 Au 84 -176 -261 -0.477
C2H2 Acetylene 4 Πg 612 322 -290 1.902
CS2 Carbon disulfide 3 Πu 397 291 -106 1.364
CH3SCH3 Dimethyl sulfide 15 B1 182 146 -36 1.243
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
CBr2F2 Methane, dibromodifluoro- 3 A1 140 303 163 0.462
C3F8 perfluoropropane 13 A2 276 207 -69 1.335
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 513 -119 1.231
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 183 -44 1.244
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.308
CH3COOCH3 methyl acetate 27 A" 110 48 -62 2.275
CF2CCl2 difluorodichloroethylene 7 B1 1327 480 -847 2.764
CF2CCl2 difluorodichloroethylene 8 B1 989 303 -686 3.263
CF2CCl2 difluorodichloroethylene 11 B2 564 416 -148 1.356
CF2CCl2 difluorodichloroethylene 12 B2 323 170 -153 1.902
C9H8 Indene 34 A" 943 735 -208 1.283
C9H8 Indene 35 A" 926 691 -235 1.340
C9H8 Indene 36 A" 917 660 -258 1.390
C9H8 Indene 37 A" 854 639 -215 1.337
C9H8 Indene 38 A" 766 576 -190 1.330
C9H8 Indene 39 A" 718 551 -167 1.303
C9H8 Indene 40 A" 690 337 -353 2.049
C9H8 Indene 41 A" 549 210 -339 2.613
C9H8 Indene 42 A" 415 187 -227 2.215
C9H8 Indene 43 A" 388 164 -223 2.361
C9H8 Indene 44 A" 206 64 -142 3.217
C9H8 Indene 45 A" 189 -963 -1152 -0.196
C6H4O2 parabenzoquinone 16 B2g 794 420 -374 1.890
C6H4O2 parabenzoquinone 17 B2g 241 -397 -638 -0.607
C6H4O2 parabenzoquinone 30 B3u 109 74 -34 1.460
CH2CHCHCH2 1,3-Butadiene 13 Au 162 129 -33 1.253
CHCCH2CH3 1-Butyne 24 A" 213 137 -76 1.555
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.941
C5H12 Pentane 23 A2 131 90 -41 1.448
C3H2N2 Malononitrile 6 A1 167 131 -36 1.276
C4H5N Pyrrole 10 A2 864 632 -232 1.367
C4H5N Pyrrole 11 A2 692 519 -173 1.334
C4H5N Pyrrole 13 B1 827 612 -215 1.352
C4H5N Pyrrole 14 B1 722 565 -157 1.277
C4H5N Pyrrole 15 B1 621 451 -170 1.377
C4H5N Pyrrole 18 B2 3119 1497 -1621 2.083
C4H4S Thiophene 9 A2 867 633 -234 1.369
C4H4S Thiophene 11 A2 567 149 -418 3.811
C4H4N2 Succinonitrile 17 Bg 387 299 -88 1.293
C5H5N Pyridine 12 A2 880 713 -167 1.235
C5H5N Pyridine 14 B1 1007 809 -198 1.245
C5H5N Pyridine 17 B1 700 480 -220 1.459
C5H5N Pyridine 18 B1 403 244 -160 1.656
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 133 -60 1.447
C2F4 Tetrafluoroethylene 7 B2g 508 412 -96 1.232
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
CO2 Carbon dioxide 3 Πu 667 540 -127 1.235
CH3NHCH3 Dimethylamine 24 A" 257 208 -49 1.235
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.270
C5H8 Cyclopentene 18 A' 254 126 -128 2.021
C8H8 cubane 7 Eu 1151 898 -253 1.281
C8H8 cubane 8 Eu 617 300 -317 2.056
C3H3NO Isoxazole 15 A" 889 703 -186 1.265
C2H3N3 1H-1,2,4-Triazole 14 A" 990 749 -241 1.321
C2H3N3 1H-1,2,4-Triazole 15 A" 885 675 -210 1.311
CH2N4 1H-Tetrazole 12 A" 906 731 -175 1.239
C2H4O3 trioxolane124 21 B 193 140 -53 1.379
C4H4N2 Pyridazine 12 A2 751 374 -377 2.009
C4H4N2 Pyridazine 15 B1 760 337 -423 2.254
C4H4N2 Pyridazine 18 B2 3043 1483 -1560 2.052
C4H4N2 Pyridazine 23 B2 1009 593 -416 1.701
C4H4N2 1,3-Diazine 13 B1 980 781 -199 1.255
C4H4N2 Pyrazine 6 Au 960 692 -268 1.387
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 296 -913 4.086
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 366 -167 1.457
C6F6 hexafluorobenzene 7 B2g 715 181 -534 3.949
C6F6 hexafluorobenzene 8 B2g 243 -658 -901 -0.369
C6F6 hexafluorobenzene 20 E2u 175 118 -57 1.481
SiC silicon monocarbide 1 Σ 965 729 -236 1.324
HOCN cyanic acid 5 A' 460 372 -88 1.237
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.243
OCS Carbonyl sulfide 3 Π 520 421 -99 1.235
C5H12 Propane, 2,2-dimethyl- 4 A2 198 156 -42 1.272
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 12 A' 687 556 -131 1.235
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 16 A" 984 730 -254 1.347
C2H3NO3 Oxamic acid 17 A" 815 611 -204 1.334
C2H3NO3 Oxamic acid 18 A" 745 572 -173 1.302
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.511
C3H6O Oxetane 7 A1 1018 807 -211 1.262
C3H6O Oxetane 18 B1 90 -86 -175 -1.049
C3H6O Oxetane 23 B2 1228 946 -282 1.298
C3O2 Carbon suboxide 7 Πu 61 96 35 0.639
ClCN chlorocyanogen 3 Π 378 305 -73 1.241
HCNO fulminic acid 5 Π 224 -336 -560 -0.667
C6H4F2 1,4-difluorobenzene 7 Au 945 708 -237 1.335
C6H4F2 1,4-difluorobenzene 15 B2g 928 719 -209 1.290
C6H4F2 1,4-difluorobenzene 16 B2g 692 357 -335 1.939
C6H4F2 1,4-difluorobenzene 18 B2g 374 -489 -863 -0.764
C5H8 1,4-Pentadiene 16 A 137 275 138 0.498
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.312
HCCCl Chloroacetylene 4 Π 604 476 -128 1.270
HCCCl Chloroacetylene 5 Π 326 -271 -597 -1.204
C5H6S Thiophene, 3-methyl- 24 A" 874 674 -200 1.297
C5H6S Thiophene, 3-methyl- 25 A" 762 590 -172 1.292
C5H6S Thiophene, 3-methyl- 26 A" 685 549 -136 1.249
C5H6S Thiophene, 3-methyl- 27 A" 594 366 -228 1.624
C5H6S Thiophene, 3-methyl- 28 A" 464 199 -265 2.335
C5H6S Thiophene, 3-methyl- 29 A" 238 102 -136 2.335
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
CH3SSCH3 Disulfide, dimethyl 11 A 240 194 -46 1.239
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.588
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.264
C2F2 difluoroacetylene 4 Πg 270 196 -74 1.374
C6H8 (E)-hexa-1,3,5-triene 22 Bg 872 703 -169 1.240
C6H8 (E)-hexa-1,3,5-triene 24 Bg 217 152 -65 1.425
CH3SiH3 methyl silane 6 A2 187 148 -39 1.262
C4H4 cyclobutadiene 11 B2g 531 324 -207 1.638
GeO2 Germanium dioxide 3 Πu 196 153 -43 1.281
LiOH lithium hydroxide 3 Π 257 487 231 0.527
SiF2 Silicon difluoride 2 A1 345 277 -68 1.247
SiF2 Silicon difluoride 3 B2 870 698 -172 1.247
SiF2+ Silicon difluoride cation 2 A1 350 235 -115 1.489
SiF2 Silicon difluoride 2 A1 278 210 -69 1.327
GeH3CH3 methyl germane 6 A2 157 124 -33 1.268
FCN Cyanogen fluoride 3 Π 451 363 -88 1.242
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 288 -168 1.582
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 80 -91 2.150
CCl2 dichloromethylene 3 B2 758 610 -148 1.242
FCO Carbonyl fluoride 1 A' 1862 2554 692 0.729
FCO Carbonyl fluoride 2 A' 1026 799 -227 1.284
FCO Carbonyl fluoride 3 A' 628 509 -119 1.233
FCO+ Carbonyl fluoride cation 3 Π 650 461 -189 1.409
C6H5O phenoxy radical 18 B1 635 501 -134 1.268
C6H5O phenoxy radical 19 B1 472 194 -278 2.431
C2H Ethynyl radical 3 Π 372 790 418 0.471
CH3OO methylperoxy radical 12 A" 170 118 -52 1.438
CF2 Difluoromethylene 3 B2 1114 905 -209 1.231
CH3 Methyl radical 2 A2" 606 481 -125 1.260
SF6 Sulfur Hexafluoride 1 A1g 774 514 -260 1.506
SF6 Sulfur Hexafluoride 2 Eg 642 502 -140 1.279
SF6 Sulfur Hexafluoride 3 T1u 948 745 -202 1.271
SF6 Sulfur Hexafluoride 4 T1u 616 362 -254 1.702
SF6 Sulfur Hexafluoride 5 T2g 525 306 -219 1.718
SF6 Sulfur Hexafluoride 6 T2u 347 205 -142 1.692
CH2OH Hydroxymethyl radical 8 A 482 729 247 0.661
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.531
HCO Formyl radical 1 A' 2434 3354 920 0.726
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 855 -281 1.328
C6H8 (Z)-hexa-1,3,5-triene 15 A2 920 746 -174 1.232
C6H8 (Z)-hexa-1,3,5-triene 17 A2 709 464 -245 1.526
C6H8 (Z)-hexa-1,3,5-triene 18 A2 331 145 -186 2.278
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 45 -219 5.820
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 80 -278 4.458
ClNO Nitrosyl chloride 2 A' 596 474 -122 1.258
ClNO Nitrosyl chloride 3 A' 332 267 -65 1.243
SO2F2 Sulfuryl fluoride 1 A1 1269 989 -280 1.283
SO2F2 Sulfuryl fluoride 2 A1 848 566 -282 1.498
SO2F2 Sulfuryl fluoride 3 A1 544 340 -204 1.600
SO2F2 Sulfuryl fluoride 4 A1 385 203 -182 1.899
SO2F2 Sulfuryl fluoride 5 A2 388 211 -177 1.839
SO2F2 Sulfuryl fluoride 6 B1 885 582 -303 1.522
SO2F2 Sulfuryl fluoride 7 B1 539 313 -226 1.723
SO2F2 Sulfuryl fluoride 8 B2 1502 1129 -373 1.330
SO2F2 Sulfuryl fluoride 9 B2 553 325 -228 1.700
HCCF Fluoroacetylene 5 Π 367 296 -71 1.238
CH3CO Acetyl radical 4 A' 1420 3039 1619 0.467
C6H6 Trimethylenecycopropane 9 A2" 885 686 -199 1.290
C6H6 Trimethylenecycopropane 10 A2" 212 146 -66 1.451
C6H6 Trimethylenecycopropane 20 E" 340 -121 -461 -2.815
CHCl2 dichloromethyl radical 4 A' 190 276 86 0.687
CF Fluoromethylidyne 1 Σ 1308 1028 -280 1.273
C4H6 Methylenecyclopropane 17 B1 360 234 -126 1.539
SeO2 Selenium dioxide 2 A1 373 296 -77 1.259
SO2 Sulfur dioxide 1 A1 1151 920 -231 1.251
SO2 Sulfur dioxide 2 A1 518 378 -140 1.370
SO3 Sulfur trioxide 1 A1' 1065 832 -233 1.279
SO3 Sulfur trioxide 2 A2" 498 288 -210 1.730
SO3 Sulfur trioxide 4 E' 530 344 -186 1.541
I2+ Iodine diatomic cation 1 Σg 240 179 -61 1.340
HClO4 perchloric acid 2 A' 1307 963 -344 1.357
HClO4 perchloric acid 3 A' 1180 722 -458 1.634
HClO4 perchloric acid 4 A' 1038 666 -372 1.558
HClO4 perchloric acid 5 A' 711 428 -283 1.663
HClO4 perchloric acid 6 A' 569 329 -240 1.732
HClO4 perchloric acid 7 A' 548 282 -266 1.944
HClO4 perchloric acid 8 A' 405 213 -192 1.898
HClO4 perchloric acid 9 A" 1242 701 -541 1.772
HClO4 perchloric acid 10 A" 576 335 -241 1.721
HClO4 perchloric acid 11 A" 408 228 -180 1.788
HClO4 perchloric acid 12 A" 191 122 -69 1.572
ClFO3 Perchloryl fluoride 1 A1 1061 838 -223 1.267
ClFO3 Perchloryl fluoride 2 A1 715 344 -371 2.076
ClFO3 Perchloryl fluoride 3 A1 549 152 -397 3.602
ClFO3 Perchloryl fluoride 4 E 1315 792 -523 1.661
ClFO3 Perchloryl fluoride 5 E 589 324 -265 1.818
ClFO3 Perchloryl fluoride 6 E 405 155 -250 2.618
SiO2 silicon dioxide 3 Πu 273 204 -68 1.334
PF5 Phosphorus pentafluoride 1 A1' 816 586 -230 1.393
PF5 Phosphorus pentafluoride 4 A2" 575 412 -163 1.397
PF5 Phosphorus pentafluoride 5 E' 1024 805 -219 1.271
PF5 Phosphorus pentafluoride 6 E' 533 378 -155 1.409
PF5 Phosphorus pentafluoride 7 E' 174 119 -55 1.464
PF5 Phosphorus pentafluoride 8 E" 520 359 -161 1.450
NH3 Ammonia 2 A1 950 759 -191 1.252
H2SO4 Sulfuric acid 3 A 1136 905 -231 1.255
H2SO4 Sulfuric acid 4 A 831 561 -270 1.482
H2SO4 Sulfuric acid 5 A 548 351 -197 1.562
H2SO4 Sulfuric acid 6 A 422 338 -84 1.249
H2SO4 Sulfuric acid 7 A 379 237 -142 1.597
H2SO4 Sulfuric acid 8 A 224 170 -54 1.317
H2SO4 Sulfuric acid 10 B 1452 1134 -318 1.281
H2SO4 Sulfuric acid 12 B 882 599 -283 1.473
H2SO4 Sulfuric acid 13 B 558 332 -226 1.680
H2SO4 Sulfuric acid 14 B 506 318 -188 1.591
H2SO4 Sulfuric acid 15 B 288 215 -72 1.336
SOCl2 thionyl chloride 2 A' 492 309 -183 1.591
SOCl2 thionyl chloride 3 A' 344 220 -124 1.565
SOCl2 thionyl chloride 4 A' 194 93 -101 2.077
SOCl2 thionyl chloride 5 A" 455 300 -155 1.517
SOCl2 thionyl chloride 6 A" 284 183 -101 1.552
PCl3 Phosphorus trichloride 1 A1 504 405 -99 1.245
PCl3 Phosphorus trichloride 2 A1 252 193 -59 1.304
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.439
H2O2 Hydrogen peroxide 4 A 371 102 -269 3.633
N2 Nitrogen diatomic 1 Σg 2359 1760 -599 1.340
KBr Potassium Bromide 1 Σ 213 172 -41 1.239
O2 Oxygen diatomic 1 Σg 1580 1022 -558 1.545
O2+ diatomic oxygen cation 1 Σg 1906 670 -1236 2.847
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.282
HNO2 Nitrous acid 2 A' 1700 1354 -346 1.255
HN3 hydrogen azide 6 A" 607 428 -179 1.417
MgF2 Magnesium fluoride 3 Πu 165 123 -42 1.344
F2O Difluorine monoxide 2 A1 461 372 -89 1.239
F2SO Thionyl Fluoride 2 A' 808 557 -251 1.452
F2SO Thionyl Fluoride 3 A' 530 339 -191 1.564
F2SO Thionyl Fluoride 4 A' 378 183 -195 2.061
F2SO Thionyl Fluoride 5 A" 747 515 -232 1.450
F2SO Thionyl Fluoride 6 A" 393 255 -137 1.538
FOOF Perfluoroperoxide 1 A 1210 782 -428 1.547
NF3 Nitrogen trifluoride 2 A1 647 525 -122 1.233
NF3 Nitrogen trifluoride 4 E 492 387 -105 1.271
PF3 Phosphorus trifluoride 1 A1 892 711 -181 1.255
PF3 Phosphorus trifluoride 2 A1 487 340 -147 1.431
PF3 Phosphorus trifluoride 3 E 860 698 -162 1.232
PF3 Phosphorus trifluoride 4 E 344 249 -95 1.381
SF4 Sulfur tetrafluoride 1 A1 892 654 -238 1.364
SF4 Sulfur tetrafluoride 3 A1 532 348 -184 1.528
SF4 Sulfur tetrafluoride 4 A1 228 79 -149 2.881
SF4 Sulfur tetrafluoride 5 A2 412 330 -82 1.250
SF4 Sulfur tetrafluoride 6 B1 865 663 -201 1.304
SF4 Sulfur tetrafluoride 7 B1 353 251 -102 1.404
SF4 Sulfur tetrafluoride 9 B2 475 357 -118 1.330
SiF4 Silicon tetrafluoride 1 A1 800 623 -177 1.285
SiF4 Silicon tetrafluoride 2 E 268 202 -66 1.326
SiF4 Silicon tetrafluoride 4 T2 389 308 -81 1.263
SeF6 Selenium hexafluoride 1 A1g 707 515 -192 1.372
SeF6 Selenium hexafluoride 2 Eg 659 535 -124 1.231
SeF6 Selenium hexafluoride 3 T1u 780 622 -158 1.254
SeF6 Selenium hexafluoride 4 T1u 437 309 -128 1.412
SeF6 Selenium hexafluoride 5 T2g 405 284 -121 1.424
SeF6 Selenium hexafluoride 6 T2u 264 189 -75 1.396
AsF3 Arsenic trifluoride 2 A1 337 271 -66 1.245
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.240
AsF3 Arsenic trifluoride 4 E 262 211 -51 1.240
AsF5 Arsenic pentafluoride 1 A1' 734 573 -161 1.281
AsF5 Arsenic pentafluoride 6 E' 372 299 -73 1.244
AsF5 Arsenic pentafluoride 8 E" 386 310 -76 1.246
BrF3 Bromine trifluoride 1 A1 675 544 -131 1.242
BrF3 Bromine trifluoride 2 A1 552 439 -113 1.257
BrF3 Bromine trifluoride 3 A1 242 158 -84 1.533
BrF3 Bromine trifluoride 4 B1 242 192 -50 1.264
BrF3 Bromine trifluoride 6 B2 350 261 -89 1.342
HSO3F Fluorosulfonic acid 2 A 1486 1141 -345 1.302
HSO3F Fluorosulfonic acid 5 A 896 605 -291 1.482
HSO3F Fluorosulfonic acid 6 A 823 539 -284 1.526
HSO3F Fluorosulfonic acid 7 A 562 353 -209 1.591
HSO3F Fluorosulfonic acid 8 A 551 325 -226 1.693
HSO3F Fluorosulfonic acid 9 A 518 315 -203 1.645
HSO3F Fluorosulfonic acid 10 A 409 270 -139 1.512
HSO3F Fluorosulfonic acid 11 A 390 210 -180 1.858
HSO3F Fluorosulfonic acid 12 A 266 114 -152 2.333
FNO Nitrosyl fluoride 2 A' 766 619 -147 1.238
FNO Nitrosyl fluoride 3 A' 520 401 -119 1.297
FNO3 Fluorine nitrate 5 A' 633 443 -190 1.429
FNO3 Fluorine nitrate 6 A' 455 287 -168 1.583
FNO3 Fluorine nitrate 7 A' 303 203 -100 1.496
FNO3 Fluorine nitrate 8 A" 709 549 -160 1.291
FNO3 Fluorine nitrate 9 A" 152 102 -50 1.493
BrF5 bromine pentafluoride 1 A1 683 489 -194 1.396
BrF5 bromine pentafluoride 2 A1 587 403 -184 1.457
BrF5 bromine pentafluoride 3 A1 369 246 -123 1.497
BrF5 bromine pentafluoride 4 B1 312 215 -97 1.449
BrF5 bromine pentafluoride 5 B2 535 404 -131 1.325
BrF5 bromine pentafluoride 6 B2 281 147 -134 1.905
BrF5 bromine pentafluoride 8 E 415 274 -141 1.516
BrF5 bromine pentafluoride 9 E 237 170 -67 1.396
ClF+ clorine monofluoride cation 1 Σ 870 1808 938 0.481
ClF3 Chlorine trifluoride 2 A1 529 313 -216 1.692
ClF3 Chlorine trifluoride 3 A1 328 116 -212 2.818
ClF3 Chlorine trifluoride 4 B1 328 196 -132 1.673
ClF3 Chlorine trifluoride 6 B2 442 248 -194 1.779
Cl2O Dichlorine monoxide 1 A1 639 506 -133 1.263
Cl2O Dichlorine monoxide 2 A1 296 237 -59 1.249
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.453
SO2Cl2 Sulfuryl chloride 3 A1 408 209 -199 1.949
SO2Cl2 Sulfuryl chloride 4 A1 218 110 -108 1.990
SO2Cl2 Sulfuryl chloride 5 A2 282 158 -124 1.785
SO2Cl2 Sulfuryl chloride 6 B1 586 375 -211 1.564
SO2Cl2 Sulfuryl chloride 7 B1 388 207 -181 1.877
SO2Cl2 Sulfuryl chloride 8 B2 1434 1138 -296 1.260
SO2Cl2 Sulfuryl chloride 9 B2 362 211 -151 1.713
N2O Nitrous oxide 2 Σ 1298 1029 -269 1.262
N2O Nitrous oxide 3 Π 596 372 -224 1.603
S2Cl2 Disulfur dichloride 1 A 546 403 -143 1.355
S2Cl2 Disulfur dichloride 3 A 202 148 -54 1.368
S2Cl2 Disulfur dichloride 4 A 95 71 -24 1.331
S2Cl2 Disulfur dichloride 6 B 244 177 -67 1.375
SiHCl3 Trichlorosilane 2 A1 499 404 -95 1.236
SiHCl3 Trichlorosilane 3 A1 254 206 -48 1.231
SiHCl3 Trichlorosilane 6 E 176 142 -34 1.242
NCl3 nitrogen trichloride 3 E 642 521 -121 1.233
NCl3 nitrogen trichloride 4 E 257 208 -49 1.235
Cl3PO Phosphoryl chloride 2 A1 481 345 -136 1.394
Cl3PO Phosphoryl chloride 3 A1 266 189 -77 1.408
Cl3PO Phosphoryl chloride 4 E 590 439 -151 1.343
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.382
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.463
SiCl4 Silane, tetrachloro- 1 A1 424 334 -90 1.271
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.282
SiCl4 Silane, tetrachloro- 4 T2 221 179 -42 1.233
PCl5 Phosphorus pentachloride 1 A1' 395 293 -102 1.347
PCl5 Phosphorus pentachloride 2 A1' 370 239 -131 1.550
PCl5 Phosphorus pentachloride 3 A2" 465 372 -93 1.250
PCl5 Phosphorus pentachloride 4 A2" 299 224 -75 1.334
PCl5 Phosphorus pentachloride 5 E' 592 446 -146 1.327
PCl5 Phosphorus pentachloride 6 E' 273 194 -79 1.409
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.631
PCl5 Phosphorus pentachloride 8 E" 261 190 -71 1.371
O3 Ozone 3 B2 1042 3020 1977 0.345
OClO Chlorine dioxide 1 A1 946 767 -179 1.233
OClO Chlorine dioxide 2 A1 448 320 -128 1.401
OClO Chlorine dioxide 3 B2 1110 624 -486 1.779
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.236
SiO Silicon monoxide 1 Σ 1242 955 -286 1.300
NO Nitric oxide 1 Σ 1904 4405 2501 0.432
NO+ nitric oxide cation 1 Σ 2377 1546 -830 1.537
NO2 Nitrogen dioxide 3 B2 1618 2424 806 0.668
S8 Octasulfur 1 A1 475 371 -104 1.282
S8 Octasulfur 2 A1 218 160 -58 1.366
S8 Octasulfur 4 B2 243 188 -55 1.293
S8 Octasulfur 5 E1 471 370 -101 1.272
S8 Octasulfur 6 E1 191 146 -45 1.306
S8 Octasulfur 7 E2 475 384 -91 1.236
S8 Octasulfur 8 E2 152 116 -36 1.309
S8 Octasulfur 11 E3 248 186 -62 1.333
N2O4 Dinitrogen tetroxide 3 Ag 265 186 -79 1.422
N2O4 Dinitrogen tetroxide 7 B2g 657 507 -150 1.296
N2O4 Dinitrogen tetroxide 9 B2u 265 125 -140 2.121
N2O4 Dinitrogen tetroxide 11 B3g 480 354 -126 1.356
N2O4 Dinitrogen tetroxide 12 B3u 425 329 -96 1.293
N2O3 Dinitrogen trioxide 5 A' 627 444 -183 1.412
N2O3 Dinitrogen trioxide 7 A' 205 87 -118 2.350
N2O3 Dinitrogen trioxide 8 A" 414 335 -79 1.235
N2O3 Dinitrogen trioxide 9 A" 63 177 114 0.357
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.273
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.383
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
SF5 Sulfur pentafluoride 3 A1 554 312 -242 1.777
SF5 Sulfur pentafluoride 8 E 525 362 -163 1.450
SF5 Sulfur pentafluoride 9 E 387 246 -141 1.572
SiF silicon monofluoride 1 Σ 857 673 -184 1.273
SiF+ silicon monofluoride cation 1 Σ 1051 795 -256 1.322
NS Mononitrogen monosulfide 1 Σ 1219 718 -501 1.698
NS+ nitrogen sulfide cation 1 Σ 1415 802 -613 1.765
VO Vanadium monoxide 1 Σ 1011 2391 1380 0.423
C3 carbon trimer 3 Πu 63 225 162 0.282
TiO Titanium monoxide 1 Σ 1009 1450 441 0.696
MgOH magnesium hydroxide 3 Π 188 430 242 0.438
PO2 Phosphorus dioxide 3 B2 1328 2885 1558 0.460
CaOH Calcium monohydroxide 2 Σ 353 539 186 0.655
P2 Phosphorus diatomic 1 Σg 781 519 -262 1.505
P4 Phosphorus tetramer 1 A1 601 444 -156 1.352
P4 Phosphorus tetramer 2 E 361 259 -102 1.392
P4 Phosphorus tetramer 3 T2 467 335 -132 1.392
Se2 Selenium diatomic 1 Σg 385 290 -95 1.329
AsP Arsenic monophosphide 1 Σ 604 406 -198 1.489
PS phosphorus sulfide 1 Σ 739 435 -304 1.699
PS+ phosphorus monosulfide cation 1 Σ 845 569 -276 1.484
CP Carbon monophosphide 1 Σ 1240 924 -315 1.341
S3- Sulfur trimer anion 3 B2 594 -866 -1460 -0.686
S3 Sulfur trimer 1 A1 581 466 -115 1.246
S3 Sulfur trimer 2 A1 281 209 -72 1.344
Si2 Silicon diatomic 1 Σg 511 408 -103 1.254
BrNO Nitrosyl bromide 1 A' 1832 1486 -346 1.233
BrNO Nitrosyl bromide 2 A' 548 445 -103 1.233
BrNO Nitrosyl bromide 3 A' 269 216 -53 1.246
ClNO2 Nitryl chloride 3 A1 364 290 -74 1.257
Fe(CO)5 Iron pentacarbonyl 10 E' 2013 2427 413 0.830
Fe(CO)5 Iron pentacarbonyl 11 E' 645 968 323 0.667
Fe(CO)5 Iron pentacarbonyl 14 E' 105 160 55 0.656
H2S2 Disulfane 4 A 417 326 -91 1.279
F3PO Phosphoryl fluoride 2 A1 873 638 -235 1.369
F3PO Phosphoryl fluoride 3 A1 472 338 -134 1.398
F3PO Phosphoryl fluoride 4 E 991 748 -243 1.325
F3PO Phosphoryl fluoride 5 E 482 324 -158 1.487
F3PO Phosphoryl fluoride 6 E 336 225 -111 1.494
AlFCl2 Aluminum dichloride fluoride 2 A1 450 365 -85 1.234
SiH3F monofluorosilane 3 A1 872 708 -164 1.232
ND3 Ammonia-d3 2 A1 748 580 -168 1.290
SiCl2 Dichlorosilylene 1 A1 522 423 -98 1.232
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.312
AlCl Aluminum monochloride 1 Σ 482 376 -106 1.282
AlF Aluminum monofluoride 1 Σ 802 650 -152 1.234
BF Boron monofluoride 1 Σ 1402 1093 -309 1.283
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.316
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1101 -422 1.384
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 489 -114 1.233
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 292 -72 1.247
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
SF5Cl sulfur chloropentafluoride 1 A1 855 652 -203 1.311
SF5Cl sulfur chloropentafluoride 2 A1 707 502 -205 1.407
SF5Cl sulfur chloropentafluoride 3 A1 602 394 -208 1.527
SF5Cl sulfur chloropentafluoride 4 A1 402 277 -125 1.450
SF5Cl sulfur chloropentafluoride 5 B1 625 298 -327 2.100
SF5Cl sulfur chloropentafluoride 7 B2 505 209 -296 2.417
SF5Cl sulfur chloropentafluoride 8 E 909 731 -178 1.244
SF5Cl sulfur chloropentafluoride 9 E 579 342 -237 1.693
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.679
SF5Cl sulfur chloropentafluoride 11 E 397 166 -231 2.396
SF2 sulfur difluoride 1 A1 839 681 -157 1.231
SF2 sulfur difluoride 2 A1 355 244 -111 1.455
HPO HPO 2 A' 1188 909 -279 1.307
HPO HPO 3 A' 986 783 -202 1.258
SO Sulfur monoxide 1 Σ 1069 576 -493 1.857
BrCl Bromine monochloride 1 Σ 444 359 -86 1.239
BrF+ bromine fluoride cation 1 Σ 750 1644 894 0.456
HOClO Chlorous acid 4 A 592 309 -282 1.912
SiCl Clorosilylidyne 1 Σ 536 420 -116 1.276
H3O+ hydronium cation 2 A1 954 485 -470 1.968
HNO Nitrosyl hydride 3 A' 1501 1176 -325 1.277
PO Phosphorus monoxide 1 Σ 1233 4978 3744 0.248
PO+ phosphorus monoxide cation 1 Σ 1405 919 -486 1.530
C2H4O4 Formic acid dimer 13 Au 1050 87 -963 12.032
ClONO2 Chlorine nitrate 5 A' 563 410 -153 1.374
ClONO2 Chlorine nitrate 6 A' 434 276 -158 1.571
ClONO2 Chlorine nitrate 7 A' 273 191 -82 1.429
ClONO2 Chlorine nitrate 8 A" 711 574 -137 1.239
ClONO2 Chlorine nitrate 9 A" 124 96 -27 1.283
SiF3 Silicon trifluoride radical 1 A1 835 675 -160 1.236
SiF3 Silicon trifluoride radical 2 A1 406 322 -84 1.259
SiF3 Silicon trifluoride radical 4 E 290 223 -67 1.301
GeF+ Germanium monofluoride cation 1 Σ 816 663 -153 1.231
ClO Monochlorine monoxide 1 Σ 854 1252 399 0.682
SCN thiocyanato radical 1 Σ 1942 2830 888 0.686
PF phosphorus monofluoride 1 Σ 847 680 -167 1.245
PF+ phosphorus monofluoride cation 1 Σ 1053 806 -247 1.306
C5H6N+ Pyridinium 19 B1 667 488 -179 1.366
ClOO chloroperoxy radical 1 A' 1443 3033 1590 0.476
ClOO chloroperoxy radical 2 A' 414 1075 661 0.385
ClOO chloroperoxy radical 3 A' 201 439 238 0.459
PN Phosphorus mononitride 1 Σ 1337 797 -540 1.678
PN+ phosphorus nitride cation 1 Σ 1200 773 -427 1.552
B2H6 Diborane 11 B2g 850 626 -224 1.357
BCl boron monochloride 1 Σ 840 673 -167 1.249
GeO Germanium monoxide 1 Σ 986 794 -191 1.241
SSO Disulfur monoxide 3 A' 380 296 -84 1.282
OBrO OBrO 3 B2 849 541 -308 1.569
BrOBr Bromine oxide 1 A1 533 419 -114 1.273
S2 Sulfur diatomic 1 Σg 726 503 -223 1.443
H2OH2O water dimer 7 A' 143 217 74 0.660
H2OH2O water dimer 8 A' 103 201 98 0.511
H2OH2O water dimer 10 A" 523 778 255 0.672
H2OH2O water dimer 11 A" 108 188 80 0.574
H2OH2O water dimer 12 A" 88 138 50 0.636
F3- trifluoride anion 1 Σg 461 359 -102 1.284
H2POH Phosphinous acid 6 A' 797 642 -155 1.241
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
AsN Arsenic mononitride 1 Σ 1069 567 -501 1.884
Mg2 Magnesium diatomic 1 Σg 51 17 -34 2.928
SF3 Sulfur trifluoride 5 A" 682 987 305 0.691
ClS2 Sulfur chloride 1 A' 662 1081 419 0.612
BrONO2 Bromine nitrate 5 A' 564 416 -148 1.355
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
NNS Nitrogen sulfide 1 Σ 2048 1411 -637 1.451
ClONO chlorine nitrite 4 A' 406 252 -154 1.614
ClONO chlorine nitrite 5 A' 270 174 -96 1.551
CH3BO Borane, methyloxo- 7 E 897 1463 567 0.613
BrONO Bromine nitrite 2 A' 836 650 -186 1.286
BrONO Bromine nitrite 4 A' 391 269 -123 1.457
ONONO Nitrosyl nitrite 1 A1 1740 1380 -360 1.260
ONONO Nitrosyl nitrite 2 A1 974 774 -200 1.259
ONONO Nitrosyl nitrite 3 A1 395 312 -83 1.267
ONONO Nitrosyl nitrite 7 B2 1697 1348 -349 1.259
ONONO Nitrosyl nitrite 8 B2 705 563 -141 1.251
ONONO Nitrosyl nitrite 9 B2 380 178 -202 2.137