return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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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
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 240 -93 1.386
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.329
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 287 -95 1.330
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 773 -233 1.302
CH3OH Methyl alcohol 12 A" 200 343 143 0.584
CH3COOH Acetic acid 18 A" 93 75 -18 1.248
CH3COOH Acetic acid 11 A' 657 524 -133 1.253
C2H2 Acetylene 4 Πg 612 322 -290 1.902
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
C2H4+ Ethylene cation 4 Au 84 -176 -261 -0.477
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
HCN+ hydrogen cyanide cation 1 Σ 3050 3852 802 0.792
HCN+ hydrogen cyanide cation 2 Σ 1800 2846 1046 0.632
HCN+ hydrogen cyanide cation 3 Π 760 1119 359 0.679
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
C3F8 perfluoropropane 13 A2 276 207 -69 1.335
CH3COOCH3 methyl acetate 27 A" 110 48 -62 2.275
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
C9H8 Indene 44 A" 206 64 -142 3.217
C9H8 Indene 45 A" 189 -963 -1152 -0.196
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
C10H8 naphthalene 10 Au 970 669 -301 1.451
C10H8 naphthalene 11 Au 841 596 -245 1.410
C10H8 naphthalene 12 Au 581 157 -424 3.710
C10H8 naphthalene 13 Au 195 -915 -1110 -0.213
C10H8 naphthalene 14 B1g 943 663 -280 1.422
C10H8 naphthalene 15 B1g 717 536 -181 1.338
C10H8 naphthalene 16 B1g 386 214 -172 1.801
C10H8 naphthalene 25 B2g 980 708 -272 1.385
C10H8 naphthalene 26 B2g 876 571 -305 1.534
C10H8 naphthalene 27 B2g 770 -290 -1060 -2.656
C10H8 naphthalene 28 B2g 461 -1716 -2177 -0.269
C10H8 naphthalene 45 B3u 958 695 -263 1.378
C10H8 naphthalene 46 B3u 782 543 -239 1.439
C10H8 naphthalene 47 B3u 476 152 -324 3.140
C10H8 naphthalene 48 B3u 176 -371 -547 -0.474
CH2CHCHCH2 1,3-Butadiene 13 Au 162 129 -33 1.253
CHCCH2CH3 1-Butyne 24 A" 213 137 -76 1.555
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
C4H5N Pyrrole 11 A2 692 519 -173 1.334
C4H5N Pyrrole 12 A2 614 -216 -830 -2.842
C4H5N Pyrrole 13 B1 827 668 -159 1.238
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.941
C3H2N2 Malononitrile 6 A1 167 131 -36 1.276
C5H12 Pentane 23 A2 131 90 -41 1.448
C4H5N Pyrrole 10 A2 864 632 -232 1.367
C4H8S Thiophene, tetrahydro- 5 A 1464 2951 1487 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2950 1509 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2917 1596 0.453
C4H8S Thiophene, tetrahydro- 8 A 1276 2910 1634 0.438
C4H8S Thiophene, tetrahydro- 11 A 1023 1461 438 0.700
C4H8S Thiophene, tetrahydro- 12 A 888 1455 567 0.610
C4H8S Thiophene, tetrahydro- 13 A 829 1350 521 0.614
C4H8S Thiophene, tetrahydro- 14 A 822 1341 519 0.613
C4H8S Thiophene, tetrahydro- 15 A 678 1308 630 0.518
C4H8S Thiophene, tetrahydro- 16 A 472 1288 816 0.366
C4H8S Thiophene, tetrahydro- 17 A 290 1222 932 0.237
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
CO2 Carbon dioxide 3 Πu 667 540 -127 1.235
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
C5H8 Cyclopentene 18 A' 254 126 -128 2.021
CH3NHCH3 Dimethylamine 24 A" 257 208 -49 1.235
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.270
C8H8 cubane 7 Eu 1151 898 -253 1.281
C8H8 cubane 8 Eu 617 300 -317 2.056
C2H4O3 trioxolane124 21 B 193 140 -53 1.379
C4H4N2 Pyrazine 6 Au 960 692 -268 1.387
CH2N4 1H-Tetrazole 12 A" 906 731 -175 1.239
C3H3NO Isoxazole 15 A" 889 703 -186 1.265
C4H4N2 Pyridazine 12 A2 751 374 -377 2.009
C4H4N2 Pyridazine 13 A2 421 -279 -700 -1.508
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
C4H4N2 1,3-Diazine 13 B1 980 781 -199 1.255
SiC silicon monocarbide 1 Σ 965 729 -236 1.324
HOCN cyanic acid 5 A' 460 372 -88 1.237
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
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
ClCN chlorocyanogen 3 Π 378 305 -73 1.241
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
C3O2 Carbon suboxide 7 Πu 61 96 35 0.639
C6F6 hexafluorobenzene 7 B2g 719 181 -538 3.971
C6F6 hexafluorobenzene 8 B2g 205 -658 -863 -0.312
HCNO fulminic acid 5 Π 224 -336 -560 -0.667
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
CH3OC2H5 Ethane, methoxy- 29 A" 248 186 -62 1.334
CH3OC2H5 Ethane, methoxy- 30 A" 115 90 -25 1.278
HCCBr bromoacetylene 4 Π 618 432 -186 1.432
HCCBr bromoacetylene 5 Π 295 -309 -604 -0.955
HCCCl Chloroacetylene 4 Π 604 476 -128 1.270
HCCCl Chloroacetylene 5 Π 326 -271 -597 -1.204
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
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
C5H8 1,4-Pentadiene 16 A 137 275 138 0.498
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.312
CH3PHCH3 dimethylphosphine 24 A" 184 125 -59 1.475
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
C6H6 Benzvalene 6 A1 1367 1110 -257 1.231
C6H6 Benzvalene 10 A1 996 755 -241 1.319
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
H2CS- thioformaldehyde anion 4 B1 450 132 -318 3.406
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
GeH3CH3 methyl germane 6 A2 157 124 -33 1.268
C2F2 difluoroacetylene 4 Πg 270 196 -74 1.374
CH2CHSH Ethenethiol 13 A" 972 774 -198 1.256
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 288 -168 1.582
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 80 -91 2.150
GeO2 Germanium dioxide 3 Πu 196 153 -43 1.281
SiF2 Silicon difluoride 2 A1 278 210 -69 1.327
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
FCN Cyanogen fluoride 3 Π 451 363 -88 1.242
CCl2 dichloromethylene 3 B2 758 610 -148 1.242
CH3SiH3 methyl silane 6 A2 187 148 -39 1.262
C4H4 cyclobutadiene 11 B2g 531 324 -207 1.638
CFCl chlorofluoromethylene 1 A' 1154 938 -216 1.230
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
CF2 Difluoromethylene 3 B2 1114 905 -209 1.231
SF6 Sulfur Hexafluoride 6 T2u 347 205 -142 1.692
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
C6H5O phenoxy radical 19 B1 472 194 -278 2.431
C6H5O phenoxy radical 18 B1 635 501 -134 1.268
CH2OH Hydroxymethyl radical 8 A 482 729 247 0.661
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.531
ClNO Nitrosyl chloride 2 A' 596 474 -122 1.258
ClNO Nitrosyl chloride 3 A' 332 267 -65 1.243
HCCN cyanomethylene 2 Σ 1735 1289 -446 1.346
HCCN cyanomethylene 5 Π 129 -534 -663 -0.242
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3OO methylperoxy radical 12 A" 170 118 -52 1.438
C2H Ethynyl radical 3 Π 372 790 418 0.471
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 80 -278 4.458
CF Fluoromethylidyne 1 Σ 1308 1028 -280 1.273
HCO Formyl radical 1 A' 2434 3354 920 0.726
SO2F2 Sulfuryl fluoride 1 A1 1269 989 -280 1.283
SO2F2 Sulfuryl fluoride 2 A1 848 566 -282 1.498
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
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
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
HNCS Isothiocyanic acid 6 A" 539 400 -139 1.346
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
CH3SO2NH2 methanesulfonamide 13 A' 493 319 -174 1.543
HCCF Fluoroacetylene 5 Π 367 296 -71 1.238
SiO2 silicon dioxide 3 Πu 273 204 -68 1.334
CH3SO2NH2 methanesulfonamide 14 A' 318 214 -104 1.487
CH3SO2NH2 methanesulfonamide 21 A" 429 292 -137 1.469
CH3SO2NH2 methanesulfonamide 11 A' 689 551 -138 1.250
CH3SO2NH2 methanesulfonamide 12 A' 533 355 -178 1.502
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
SOCl2 thionyl chloride 2 A' 492 309 -183 1.591
PF5 Phosphorus pentafluoride 7 E' 174 119 -55 1.464
N2 Nitrogen diatomic 1 Σg 2359 1760 -599 1.340
PF5 Phosphorus pentafluoride 8 E" 520 359 -161 1.450
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
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.282
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
NH3 Ammonia 2 A1 950 759 -191 1.252
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
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
F2O Difluorine monoxide 2 A1 461 372 -89 1.239
C4H6 Methylenecyclopropane 17 B1 360 234 -126 1.539
ClFO3 Perchloryl fluoride 5 E 589 324 -265 1.818
ClFO3 Perchloryl fluoride 6 E 405 155 -250 2.618
SOCl2 thionyl chloride 3 A' 344 220 -124 1.565
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.439
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
SeO2 Selenium dioxide 2 A1 373 296 -77 1.259
H2O2 Hydrogen peroxide 4 A 371 102 -269 3.633
O2+ diatomic oxygen cation 1 Σg 1906 670 -1236 2.847
HN3 hydrogen azide 6 A" 607 428 -179 1.417
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
AsF5 Arsenic pentafluoride 1 A1' 734 573 -161 1.281
FNO Nitrosyl fluoride 2 A' 766 619 -147 1.238
FNO Nitrosyl fluoride 3 A' 520 401 -119 1.297
O2 Oxygen diatomic 1 Σg 1580 1022 -558 1.545
AsF5 Arsenic pentafluoride 6 E' 372 299 -73 1.244
AsF5 Arsenic pentafluoride 8 E" 386 310 -76 1.246
SeF6 Selenium hexafluoride 6 T2u 264 189 -75 1.396
KBr Potassium Bromide 1 Σ 213 172 -41 1.239
Cl2O Dichlorine monoxide 1 A1 639 506 -133 1.263
Cl2O Dichlorine monoxide 2 A1 296 237 -59 1.249
O2 Oxygen diatomic 1 Σg 1484 629 -854 2.357
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
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
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
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
N2O Nitrous oxide 2 Σ 1298 1029 -269 1.262
N2O Nitrous oxide 3 Π 596 372 -224 1.603
MgF2 Magnesium fluoride 3 Πu 165 123 -42 1.344
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
ClF3 Chlorine trifluoride 2 A1 529 313 -216 1.692
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
SiO Silicon monoxide 1 Σ 1242 955 -286 1.300
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
ClF3 Chlorine trifluoride 3 A1 328 116 -212 2.818
ClF3 Chlorine trifluoride 4 B1 328 196 -132 1.673
FNO3 Fluorine nitrate 8 A" 709 549 -160 1.291
ClF3 Chlorine trifluoride 6 B2 442 248 -194 1.779
FNO3 Fluorine nitrate 9 A" 152 102 -50 1.493
HNO2 Nitrous acid 2 A' 1700 1354 -346 1.255
CaBr Calcium monobromide 1 Σ 285 220 -65 1.295
FOOF Perfluoroperoxide 1 A 1210 782 -428 1.547
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
NF3 Nitrogen trifluoride 2 A1 647 525 -122 1.233
NF3 Nitrogen trifluoride 4 E 492 387 -105 1.271
HSO3F Fluorosulfonic acid 2 A 1486 1141 -345 1.302
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
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
ClF+ clorine monofluoride cation 1 Σ 870 1808 938 0.481
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
S2Cl2 Disulfur dichloride 1 A 546 403 -143 1.355
SiF silicon monofluoride 1 Σ 857 673 -184 1.273
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
BrF5 bromine pentafluoride 8 E 415 274 -141 1.516
BrF5 bromine pentafluoride 9 E 237 170 -67 1.396
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
NO Nitric oxide 1 Σ 1904 4405 2501 0.432
NCl3 nitrogen trichloride 3 E 642 521 -121 1.233
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
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' 394 293 -101 1.343
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
CP Carbon monophosphide 1 Σ 1240 924 -315 1.341
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" 282 190 -92 1.481
O3 Ozone 3 B2 1042 3020 1977 0.345
Si2 Silicon diatomic 1 Σg 511 408 -103 1.254
OClO- Chlorine dioxide anion 1 A1 790 605 -185 1.305
OClO- Chlorine dioxide anion 2 A1 418 258 -160 1.617
OClO Chlorine dioxide 1 A1 946 767 -179 1.233
NS Mononitrogen monosulfide 1 Σ 1219 718 -501 1.698
VO Vanadium monoxide 1 Σ 1011 2391 1380 0.423
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
NO+ nitric oxide cation 1 Σ 2377 1546 -830 1.537
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
NO2 Nitrogen dioxide 3 B2 1618 2424 806 0.668
MgOH magnesium hydroxide 3 Π 188 430 242 0.438
C3O Tricarbon monoxide 5 Π 109 193 84 0.566
SiF+ silicon monofluoride cation 1 Σ 1051 795 -256 1.322
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
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
PO2 Phosphorus dioxide 3 B2 1328 2885 1558 0.460
CaOH Calcium monohydroxide 3 Π 353 619 266 0.571
Se2 Selenium diatomic 1 Σg 385 290 -95 1.329
PS phosphorus sulfide 1 Σ 739 435 -304 1.699
PS+ phosphorus monosulfide cation 1 Σ 845 569 -276 1.484
S8 Octasulfur 11 E3 248 186 -62 1.333
N2O4 Dinitrogen tetroxide 3 Ag 265 186 -79 1.422
AlCl Aluminum monochloride 1 Σ 482 376 -106 1.282
AlF Aluminum monofluoride 1 Σ 802 650 -152 1.234
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
NS+ nitrogen sulfide cation 1 Σ 1415 802 -613 1.765
C3 carbon trimer 3 Πu 63 225 162 0.282
TiO Titanium monoxide 1 Σ 1009 1450 441 0.696
H2S2 Disulfane 4 A 417 326 -91 1.279
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
AsP Arsenic monophosphide 1 Σ 604 406 -198 1.489
HPO HPO 2 A' 1188 909 -279 1.307
HPO HPO 3 A' 986 783 -202 1.258
SiH3F monofluorosilane 3 A1 872 708 -164 1.232
SO Sulfur monoxide 1 Σ 1069 576 -493 1.857
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
BrNO Nitrosyl bromide 1 A' 1832 1486 -346 1.233
BrNO Nitrosyl bromide 2 A' 548 445 -103 1.233
SiCl Clorosilylidyne 1 Σ 536 420 -116 1.276
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
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.316
SF5Cl sulfur chloropentafluoride 1 A1 851 652 -199 1.306
SF5Cl sulfur chloropentafluoride 2 A1 705 502 -203 1.404
SF5Cl sulfur chloropentafluoride 3 A1 603 394 -208 1.529
SF5Cl sulfur chloropentafluoride 4 A1 404 277 -127 1.456
SF5Cl sulfur chloropentafluoride 5 B1 504 298 -206 1.694
SF5Cl sulfur chloropentafluoride 6 B2 622 487 -135 1.276
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
SF5Cl sulfur chloropentafluoride 8 E 909 731 -178 1.244
SF5Cl sulfur chloropentafluoride 9 E 592 342 -250 1.732
SF5Cl sulfur chloropentafluoride 10 E 441 263 -178 1.678
SF5Cl sulfur chloropentafluoride 11 E 273 166 -107 1.647
SF2 sulfur difluoride 1 A1 839 681 -157 1.231
SF2 sulfur difluoride 2 A1 355 244 -111 1.455
ND3 Ammonia-d3 2 A1 748 580 -168 1.290
ClO Monochlorine monoxide 1 Σ 854 1252 399 0.682
PF phosphorus monofluoride 1 Σ 847 680 -167 1.245
H3O+ hydronium cation 2 A1 954 485 -470 1.968
PO Phosphorus monoxide 1 Σ 1233 4978 3744 0.248
PO+ phosphorus monoxide cation 1 Σ 1405 919 -486 1.530
BF Boron monofluoride 1 Σ 1402 1093 -309 1.283
PN Phosphorus mononitride 1 Σ 1337 797 -540 1.678
AlFCl2 Aluminum dichloride fluoride 2 A1 450 365 -85 1.234
GeF+ Germanium monofluoride cation 1 Σ 816 663 -153 1.231
BCl boron monochloride 1 Σ 840 673 -167 1.249
SiCl2 Dichlorosilylene 1 A1 522 423 -98 1.232
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.312
SSO Disulfur monoxide 3 A' 380 296 -84 1.282
HOClO Chlorous acid 4 A 592 309 -282 1.912
S2 Sulfur diatomic 1 Σg 726 503 -223 1.443
HNO Nitrosyl hydride 3 A' 1501 1176 -325 1.277
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
SiBr Silicon monobromide 1 Σ 424 342 -82 1.241
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
GeO Germanium monoxide 1 Σ 986 794 -191 1.241
BrCl Bromine monochloride 1 Σ 444 359 -86 1.239
ClS2 Sulfur chloride 1 A' 662 1081 419 0.612
SCN thiocyanato radical 1 Σ 1942 2830 888 0.686
PF+ phosphorus monofluoride cation 1 Σ 1053 806 -247 1.306
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
F3- trifluoride anion 1 Σg 461 359 -102 1.284
BrF+ bromine fluoride cation 1 Σ 750 1644 894 0.456
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
CaS Calcium sulfide 1 Σ 462 350 -113 1.322
OBrO OBrO 3 B2 849 541 -308 1.569
OPCl Phosphorus oxychloride 1 A' 1263 912 -351 1.385
OPCl Phosphorus oxychloride 3 A' 492 221 -271 2.230
BrOBr Bromine oxide 1 A1 533 419 -114 1.273
INO Nitrosyl iodide 2 A' 216 411 195 0.526
INO Nitrosyl iodide 3 A' 470 181 -289 2.603
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
BrONO2 Bromine nitrate 5 A' 564 416 -148 1.355
C5H6N+ Pyridinium 19 B1 667 488 -179 1.366
PN+ phosphorus nitride cation 1 Σ 1200 773 -427 1.552
ClONO chlorine nitrite 4 A' 406 252 -154 1.614
ClONO chlorine nitrite 5 A' 270 174 -96 1.551
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
H2COO dioxymethyl 6 A' 908 645 -263 1.408
B2H6 Diborane 11 B2g 860 626 -234 1.373
Mg2 Magnesium diatomic 1 Σg 51 17 -34 2.928
BrONO Bromine nitrite 2 A' 836 650 -186 1.286
BrONO Bromine nitrite 4 A' 391 269 -123 1.457
H2POH Phosphinous acid 6 A' 797 642 -155 1.241
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
SF3 Sulfur trifluoride 5 A" 682 987 305 0.691
S2N2 Disulfur dinitride 1 Ag 913 528 -385 1.728
S2N2 Disulfur dinitride 2 Ag 632 385 -247 1.641
S2N2 Disulfur dinitride 4 B2u 790 30708 29918 0.026
S2N2 Disulfur dinitride 5 B3g 898 641 -257 1.400
FSN Thiazyl fluoride 2 A' 640 422 -218 1.515
FSN Thiazyl fluoride 3 A' 366 186 -180 1.968
AsN Arsenic mononitride 1 Σ 1069 567 -501 1.884
ClSO Sulfur chloride oxide 1 A' 1163 840 -323 1.385
NNS Nitrogen sulfide 1 Σ 2048 1411 -637 1.451