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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 MP2FC/CEP-121G
Calculated values were scaled by 0.976.

Species Name mode Symmetry Experiment Theory difference ratio
H3O+ hydronium 2 A1 954 485 -470 1.968
ClONO2 Chlorine nitrate 6 A' 434 276 -158 1.571
ClONO2 Chlorine nitrate 8 A" 711 574 -137 1.239
ClO Monochlorine monoxide 1 Σ 854 1252 399 0.682
CaCl calcium monochloride 1 Σ 368 300 -67 1.224
PF+ phosphorus monofluoride cation 1 Σ 1053 806 -247 1.306
ClOO chloroperoxy radical 2 A' 414 1075 661 0.385
OBrO OBrO 3 B2 849 541 -308 1.569
GeH2 germylene 1 A1 1856 928 -928 1.999
Mg2 Magnesium diatomic 1 Σg 51 17 -34 2.928
ClS2 Sulfur chloride 1 A' 662 1081 419 0.612
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
CF Fluoromethylidyne 1 Σ 1308 1028 -280 1.273
CCl carbon monochloride 1 Σ 877 717 -160 1.223
SiH2Cl2 dichlorosilane 4 A1 188 153 -35 1.227
CH3CO Acetyl radical 3 A' 1875 2551 676 0.735
C6H8 1,3,5-Hexatriene, (Z)- 16 A2 883 723 -160 1.221
C4H6 Methylenecyclopropane 17 B1 360 234 -126 1.539
ClFO3 Perchloryl fluoride 3 A1 549 152 -397 3.602
ClFO3 Perchloryl fluoride 5 E 589 324 -265 1.818
ClFO3 Perchloryl fluoride 6 E 405 155 -250 2.618
PF5 Phosphorus pentafluoride 1 A1' 816 586 -230 1.393
PF5 Phosphorus pentafluoride 7 E' 174 119 -55 1.464
H2SO4 Sulfuric acid 7 A 379 237 -142 1.597
H2SO4 Sulfuric acid 13 B 558 332 -226 1.680
SOCl2 thionyl chloride 2 A' 492 309 -183 1.591
SOCl2 thionyl chloride 4 A' 194 93 -101 2.077
PCl3 Phosphorus trichloride 1 A1 504 405 -99 1.245
O2 Oxygen diatomic 1 Σg 1580 1022 -558 1.545
O2+ diatomic oxygen cation 1 Σg 1906 670 -1236 2.847
HNO2 Nitrous acid 2 A' 1700 1354 -346 1.255
PF3 Phosphorus trifluoride 1 A1 892 711 -181 1.255
SF4 Sulfur tetrafluoride 1 A1 892 654 -238 1.364
SF4 Sulfur tetrafluoride 6 B1 865 663 -201 1.304
HSO3F Fluorosulfonic acid 6 A 823 539 -284 1.526
HSO3F Fluorosulfonic acid 8 A 551 325 -226 1.693
FNO3 Fluorine nitrate 5 A' 633 443 -190 1.429
FNO3 Fluorine nitrate 7 A' 303 203 -100 1.496
FNO3 Fluorine nitrate 9 A" 152 102 -50 1.493
BrF5 bromine pentafluoride 6 B2 281 147 -134 1.905
ClF3 Chlorine trifluoride 2 A1 529 313 -216 1.692
Cl2O Dichlorine monoxide 2 A1 296 237 -59 1.249
SO2Cl2 Sulfuryl chloride 1 A1 1205 998 -207 1.207
SO2Cl2 Sulfuryl chloride 3 A1 408 209 -199 1.949
SO2Cl2 Sulfuryl chloride 6 B1 586 375 -211 1.564
SO2Cl2 Sulfuryl chloride 9 B2 362 211 -151 1.713
N2O Nitrous oxide 2 Σ 1285 1029 -256 1.249
S2Cl2 Disulfur dichloride 4 A 95 71 -24 1.331
NCl3 nitrogen trichloride 2 A1 349 289 -60 1.208
NCl3 nitrogen trichloride 4 E 257 208 -49 1.235
Cl3PO Phosphoryl chloride 2 A1 481 345 -136 1.394
PCl5 Phosphorus pentachloride 3 A2" 465 372 -93 1.250
PCl5 Phosphorus pentachloride 7 E' 100 61 -39 1.631
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.236
N2O4 Dinitrogen tetroxide 12 B3u 425 329 -96 1.293
NaK Sodium Potassium 1 Σ 124 103 -21 1.206
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
CP Carbon monophosphide 1 Σ 1240 924 -315 1.341
S3 Sulfur trimer 1 A1 581 466 -115 1.246
H2S2 HSSH 3 A 515 421 -93 1.221
F3PO Phosphoryl fluoride 6 E 336 225 -111 1.494
AlFCl2 Aluminum dichloride fluoride 2 A1 450 365 -85 1.234
ND3 Ammonia-d3 2 A1 748 580 -168 1.290
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.312
SiCl2 Dichlorosilylene 3 B2 509 421 -88 1.209
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 830 -188 1.227
PO2 Phosphorus dioxide 2 A1 397 330 -67 1.205
PO2 Phosphorus dioxide 3 B2 1328 2885 1558 0.460
C3 carbon trimer 3 Πu 63 225 162 0.282
C6H10 2-Hexyne 38 A" 392 223 -169 1.758
C6H10 2-Hexyne 40 A" 220 182 -38 1.210
C6H8 1,3,5-Hexatriene, (E)- 21 Bg 928 767 -161 1.210
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 288 -168 1.583
CCl2 dichloromethylene 2 A1 335 277 -58 1.211
CCl2 dichloromethylene 3 B2 758 610 -148 1.242
C5H10S 2H-Thiopyran, tetrahydro- 23 A' 194 158 -36 1.226
C5H8 1,3-Pentadiene, (E)- 31 A" 361 221 -140 1.634
C6H5O phenoxy radical 19 B1 472 194 -278 2.431
SF6 Sulfur Hexafluoride 6 T2u 347 205 -142 1.692
SO2F2 Sulfuryl fluoride 1 A1 1269 989 -280 1.283
SO2F2 Sulfuryl fluoride 3 A1 544 340 -204 1.600
SO2F2 Sulfuryl fluoride 6 B1 885 582 -303 1.522
SO2F2 Sulfuryl fluoride 9 B2 553 325 -228 1.700
C3H3N acrylonitrile 15 A" 362 298 -64 1.215
C4H5N Pyrrole 11 A2 692 519 -173 1.334
C4H5N Pyrrole 13 B1 827 612 -215 1.352
C4H8O Furan, tetrahydro- 33 B 137 53 -84 2.576
C4H4S Thiophene 9 A2 867 633 -234 1.369
C4H4S Thiophene 11 A2 567 149 -418 3.811
C5H5N Pyridine 12 A2 880 713 -167 1.235
C4H9N Pyrrolidine 19 A' 299 247 -52 1.208
C4H9N Pyrrolidine 36 A" 65 54 -11 1.210
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
C2Cl4 Tetrachloroethylene 4 Au 110 87 -23 1.270
C8H8 cubane 7 Eu 1151 898 -253 1.281
C3H3NO Isoxazole 14 A" 1033 762 -271 1.356
C2H3N3 1H-1,2,4-Triazole 14 A" 990 749 -241 1.321
CH2N4 1H-Tetrazole 12 A" 906 732 -174 1.238
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
CF2O Carbonic difluoride 3 A1 584 481 -103 1.214
C5H12 Propane, 2,2-dimethyl- 4 A2 198 156 -42 1.272
C2H3NO3 Oxamic acid 16 A" 984 730 -254 1.347
C2H3NO3 Oxamic acid 18 A" 745 572 -173 1.302
COFCl Carbonic chloride fluoride 2 A' 1095 901 -194 1.215
COFCl Carbonic chloride fluoride 6 A" 667 554 -113 1.203
C5H6 1,3-Cyclopentadiene 12 A2 941 716 -225 1.314
CH3CHCHCH3 2-Butene, (Z)- 18 B1 1448 1062 -386 1.363
C6H10 1,5-Hexadiene 20 Au 649 537 -112 1.208
COBr2 Carbonic dibromide 6 B2 512 321 -191 1.595
C3H8O2S (Methylsulphonyl)ethane 28 ?a 519 381 -138 1.361
C3H8O2S (Methylsulphonyl)ethane 30 ?a 384 300 -84 1.280
C5H6S Thiophene, 3-methyl- 25 A" 762 590 -172 1.292
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.274
CH3SSCH3 Disulfide, dimethyl 11 A 240 194 -46 1.239
CH3COOH Acetic acid 11 A' 657 524 -133 1.253
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 232 -76 1.329
C2H6O2S Dimethyl sulfone 13 A2 326 222 -104 1.466
C2H6O2S Dimethyl sulfone 20 B1 262 174 -88 1.508
C2H2+ acetylene cation 4 Πg 689 562 -127 1.227
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 224 -52 1.231
CBr2F2 Methane, dibromodifluoro- 6 B1 1153 959 -194 1.202
CF3Cl Methane, chlorotrifluoro- 5 E 563 469 -94 1.201
CF4 Carbon tetrafluoride 1 A1 909 752 -157 1.209
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 513 -119 1.231
CH2CHCHCH2 1,3-Butadiene 13 Au 162 129 -33 1.253
CH3COOH Acetic acid 18 A" 93 75 -18 1.248
C2H6O2S Dimethyl sulfone 8 A1 496 334 -162 1.485
C2H2 Acetylene 4 Πg 612 322 -290 1.902
C2H4O Ethylene oxide 15 B2 892 677 -215 1.318
CF4 Carbon tetrafluoride 2 E 435 360 -75 1.207
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.308
CH3COOCH3 methyl acetate 27 A" 110 48 -62 2.275
C6H4O2 parabenzoquinone 16 B2g 794 420 -374 1.890
C6H4O2 parabenzoquinone 30 B3u 109 74 -34 1.460
C3H6O 2-Propen-1-ol 21 A 554 420 -135 1.321
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 855 -281 1.328
C6H8 1,3,5-Hexatriene, (Z)- 17 A2 709 464 -245 1.526
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 45 -219 5.820
SeO2 Selenium dioxide 2 A1 373 296 -77 1.259
SO2 Sulfur dioxide 2 A1 518 378 -140 1.370
SO3 Sulfur trioxide 1 A1' 1065 832 -233 1.279
SeS- selenium monosulfide anion 1 Σ 469 384 -85 1.221
C2Cl2+ dichloroacetylene cation 4 Πg 318 -474 -792 -0.670
ClFO3 Perchloryl fluoride 1 A1 1061 838 -223 1.267
ClFO3 Perchloryl fluoride 4 E 1315 792 -523 1.661
NH3 Ammonia 2 A1 950 759 -191 1.252
H2SO4 Sulfuric acid 3 A 1136 905 -231 1.255
H2SO4 Sulfuric acid 5 A 548 351 -197 1.562
H2SO4 Sulfuric acid 14 B 506 318 -188 1.591
N2 Nitrogen diatomic 1 Σg 2359 1760 -599 1.340
KBr Potassium Bromide 1 Σ 213 172 -41 1.239
Cl2 Chlorine diatomic 1 Σg 560 437 -123 1.281
NF3 Nitrogen trifluoride 2 A1 647 525 -122 1.233
NF3 Nitrogen trifluoride 4 E 492 387 -105 1.271
SF4 Sulfur tetrafluoride 3 A1 532 348 -184 1.528
SF4 Sulfur tetrafluoride 9 B2 475 357 -118 1.330
SiF4 Silicon tetrafluoride 1 A1 800 623 -177 1.285
SiF4 Silicon tetrafluoride 4 T2 389 308 -81 1.263
AsF5 Arsenic pentafluoride 1 A1' 734 573 -161 1.281
AsH3+ Arsine cation 2 A1 452 659 207 0.686
HSO3F Fluorosulfonic acid 2 A 1486 1141 -345 1.302
HSO3F Fluorosulfonic acid 9 A 518 315 -203 1.645
HSO3F Fluorosulfonic acid 11 A 390 210 -180 1.858
FNO Nitrosyl fluoride 3 A' 520 401 -119 1.297
BrF5 bromine pentafluoride 3 A1 369 246 -123 1.497
BrF5 bromine pentafluoride 9 E 237 170 -67 1.396
ClF3 Chlorine trifluoride 4 B1 328 196 -132 1.673
S2Cl2 Disulfur dichloride 6 B 244 177 -67 1.375
NCl3 nitrogen trichloride 1 A1 538 439 -99 1.226
PCl5 Phosphorus pentachloride 1 A1' 395 293 -102 1.347
OClO Chlorine dioxide 2 A1 448 320 -128 1.401
OClO Chlorine dioxide 3 B2 1110 624 -486 1.779
NO2 Nitrogen dioxide 3 B2 1618 2424 806 0.668
N2O4 Dinitrogen tetroxide 7 B2g 657 507 -150 1.296
N2O4 Dinitrogen tetroxide 9 B2u 265 125 -140 2.121
N2O3 Dinitrogen trioxide 8 A" 414 335 -79 1.235
SCl2 Sulfur dichloride 2 A1 208 150 -58 1.383
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.264
AsO Arsenic monoxide 1 Σ 967 793 -174 1.219
NS+ nitrogen sulfide cation 1 Σ 1415 802 -613 1.765
PS phosphorus sulfide 1 Σ 739 435 -304 1.699
PS+ phosphorus monosulfide cation 1 Σ 845 569 -276 1.484
F3PO Phosphoryl fluoride 1 A1 1417 1166 -251 1.215
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
SiH3F monofluorosilane 3 A1 872 708 -164 1.232
BF Boron monofluoride 1 Σ 1402 1093 -309 1.283
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 292 -72 1.247
S3- Sulfur trimer anion 3 B2 594 -866 -1460 -0.686
HPO HPO 3 A' 986 783 -202 1.258
BrF+ bromine fluoride cation 1 Σ 750 1644 894 0.456
PO- phosphorus monoxide anion 1 Σ 1000 824 -176 1.214
N2H2 trans-diazine 3 Ag 1529 1268 -261 1.206
C6H10 2-Hexyne 41 A" 88 66 -22 1.333
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 152 -65 1.425
CH3SiH3 methyl silane 6 A2 187 148 -39 1.262
GeO2 Germanium dioxide 3 Πu 196 153 -43 1.281
SiF2 Silicon difluoride 1 A1 855 696 -159 1.229
GeH3CH3 methyl germane 6 A2 157 124 -33 1.268
FCN Cyanogen fluoride 2 Σ 1060 869 -191 1.219
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 79 -92 2.174
C2H Ethynyl radical 3 Π 372 790 418 0.471
CF2 Difluoromethylene 1 A1 1225 1017 -208 1.205
CF3 Trifluoromethyl radical 4 E 509 424 -85 1.200
SF6 Sulfur Hexafluoride 1 A1g 774 514 -260 1.506
HCO Formyl radical 1 A' 2434 3354 920 0.726
ClNO Nitrosyl chloride 2 A' 596 474 -122 1.258
SO2F2 Sulfuryl fluoride 4 A1 385 203 -182 1.899
OH- hydroxide anion 1 Σ 3738 3308 -431 1.130
C2H3NO3 Oxamic acid 12 A' 687 556 -131 1.235
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.511
C3O2 Carbon suboxide 7 Πu 61 96 35 0.639
C6H4F2 1,4-difluorobenzene 7 Au 945 708 -237 1.335
C6H4F2 1,4-difluorobenzene 16 B2g 692 357 -335 1.939
CH3CHCHCH3 2-Butene, (Z)- 19 B1 986 669 -317 1.474
CH3CHCHCH3 2-Butene, (Z)- 24 B2 2900 1489 -1411 1.948
CH3CHCHCH3 2-Butene, (Z)- 29 B2 986 547 -439 1.802
C5H8 1,4-Pentadiene 16 A 137 275 138 0.498
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.339
C3H8O2S (Methylsulphonyl)ethane 24 ?a 1060 799 -261 1.327
C3H8O2S (Methylsulphonyl)ethane 33 ?a 257 184 -73 1.400
C5H6S Thiophene, 3-methyl- 26 A" 685 549 -136 1.249
C5H6S Thiophene, 3-methyl- 28 A" 464 199 -265 2.335
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.264
PCl phosphorus chloride 1 Σ 577 466 -111 1.237
ClOO chloroperoxy radical 3 A' 201 439 238 0.459
SSO Disulfur monoxide 3 A' 380 296 -84 1.282
S2 Sulfur diatomic 1 Σg 726 503 -223 1.443
C3H2N2 Malononitrile 6 A1 167 131 -36 1.276
C4H5N Pyrrole 15 B1 621 451 -170 1.377
C4H5N Pyrrole 18 B2 3119 1497 -1621 2.083
C4H5N Pyrrole 23 B2 1049 855 -194 1.228
C4H4S Thiophene 14 B1 452 376 -76 1.203
C5H5N Pyridine 15 B1 937 770 -166 1.216
C5H5N Pyridine 17 B1 700 480 -220 1.459
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 133 -60 1.447
C2F4 Tetrafluoroethylene 7 B2g 508 412 -96 1.232
C5H8 Cyclopentene 18 A' 254 126 -128 2.021
C3H4N2 1H-Pyrazole 17 A" 833 688 -145 1.210
C3H3NO Isoxazole 7 A' 1373 1134 -239 1.210
C2H4O3 trioxolane124 21 B 193 140 -53 1.379
C4H4N2 Pyridazine 21 B2 1239 1029 -210 1.204
CF2O Carbonic difluoride 4 B1 774 631 -143 1.227
CF2O Carbonic difluoride 5 B2 1249 1017 -232 1.228
C6H8 1,3,5-Hexatriene, (Z)- 15 A2 920 746 -174 1.232
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 80 -278 4.458
SO3 Sulfur trioxide 2 A2" 498 288 -210 1.730
SO3 Sulfur trioxide 4 E' 530 344 -186 1.541
C2Cl2+ dichloroacetylene cation 5 Πu 233 134 -99 1.737
SiO2 silicon dioxide 3 Πu 273 204 -68 1.334
PF5 Phosphorus pentafluoride 4 A2" 575 412 -163 1.397
PF5 Phosphorus pentafluoride 5 E' 1024 805 -219 1.271
PF5 Phosphorus pentafluoride 8 E" 520 359 -161 1.450
H2SO4 Sulfuric acid 6 A 422 338 -84 1.249
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
SOCl2 thionyl chloride 3 A' 344 220 -124 1.565
SOCl2 thionyl chloride 5 A" 455 300 -155 1.517
PCl3 Phosphorus trichloride 2 A1 252 193 -59 1.304
PCl3 Phosphorus trichloride 4 E 198 138 -60 1.439
HN3 hydrogen azide 6 A" 607 428 -179 1.417
F2O Difluorine monoxide 2 A1 461 372 -89 1.239
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 7 B1 353 251 -102 1.404
SiF4 Silicon tetrafluoride 2 E 268 202 -66 1.326
AsF5 Arsenic pentafluoride 5 E' 811 673 -138 1.205
AsF5 Arsenic pentafluoride 6 E' 372 299 -73 1.244
HSO3F Fluorosulfonic acid 7 A 562 353 -209 1.591
HSO3F Fluorosulfonic acid 12 A 266 114 -152 2.333
FNO Nitrosyl fluoride 2 A' 766 619 -147 1.238
FNO3 Fluorine nitrate 6 A' 455 287 -168 1.583
BrF5 bromine pentafluoride 1 A1 683 489 -194 1.396
BrF5 bromine pentafluoride 4 B1 312 215 -97 1.449
BrF5 bromine pentafluoride 8 E 415 274 -141 1.516
ClF3 Chlorine trifluoride 1 A1 752 615 -137 1.222
ClF3 Chlorine trifluoride 6 B2 442 248 -194 1.779
Cl2O Dichlorine monoxide 1 A1 639 506 -133 1.263
SO2Cl2 Sulfuryl chloride 2 A1 577 397 -180 1.453
SO2Cl2 Sulfuryl chloride 4 A1 218 110 -108 1.990
SO2Cl2 Sulfuryl chloride 5 A2 282 158 -124 1.785
SO2Cl2 Sulfuryl chloride 7 B1 388 207 -181 1.877
SO2Cl2 Sulfuryl chloride 8 B2 1434 1138 -296 1.260
N2O Nitrous oxide 3 Π 589 372 -217 1.584
S2Cl2 Disulfur dichloride 3 A 202 148 -54 1.368
SiHCl3 Trichlorosilane 3 A1 254 206 -48 1.231
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
PCl5 Phosphorus pentachloride 2 A1' 370 239 -131 1.550
PCl5 Phosphorus pentachloride 4 A2" 299 224 -75 1.334
GeCl2 Germanium dichloride 1 A1 409 341 -68 1.200
NO Nitric oxide 1 Σ 1904 4405 2501 0.432
N2O4 Dinitrogen tetroxide 11 B3g 480 354 -126 1.356
N2O3 Dinitrogen trioxide 5 A' 627 444 -183 1.412
FO Oxygen monofluoride 1 Σ 1053 2250 1197 0.468
P4 Phosphorus tetramer 3 T2 467 335 -132 1.392
Se2 Selenium diatomic 1 Σg 385 290 -95 1.329
SiS silicon monosulfide 1 Σ 750 610 -140 1.229
S3 Sulfur trimer 2 A1 281 209 -72 1.344
H2S2 HSSH 4 A 417 326 -91 1.279
SiH3Cl chlorosilane 3 A1 551 452 -99 1.219
SiCl2 Dichlorosilylene 1 A1 522 423 -98 1.232
AlCl Aluminum monochloride 1 Σ 482 376 -106 1.282
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 489 -114 1.233
SF2 sulfur difluoride 1 A1 839 681 -157 1.231
ClONO2 Chlorine nitrate 7 A' 273 191 -82 1.429
ClONO2 Chlorine nitrate 9 A" 124 96 -27 1.283
MgCl magnesium monochloride 1 Σ 462 385 -77 1.200
SCN thiocyanato radical 1 Σ 1942 2830 888 0.686
ClOO chloroperoxy radical 1 A' 1443 3033 1590 0.476
SiCl3 trichlorosilyl radical 1 A1 470 383 -87 1.228
B2H6 Diborane 11 B2g 850 626 -224 1.357
GeH2 germylene 2 A1 916 1799 883 0.509
BrONO Bromine nitrite 4 A' 391 269 -123 1.457
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.942
C5H12 Pentane 23 A2 131 90 -41 1.448
C4H5N Pyrrole 10 A2 864 632 -232 1.367
C4H4S Thiophene 10 A2 688 563 -125 1.221
C4H4S Thiophene 12 B1 839 696 -143 1.206
C4H4N2 Succinonitrile 17 Bg 387 299 -88 1.293
C5H5N Pyridine 18 B1 403 244 -160 1.656
CO2 Carbon dioxide 3 Πu 667 540 -127 1.235
CH3NHCH3 Dimethylamine 24 A" 257 208 -49 1.235
C3H3NO Isoxazole 15 A" 889 703 -186 1.265
C3H3NO Oxazole 14 A" 907 739 -168 1.228
C2H3N3 1H-1,2,4-Triazole 15 A" 885 675 -210 1.311
C4H4N2 Pyridazine 12 A2 751 374 -377 2.009
CF2O Carbonic difluoride 2 A1 965 789 -176 1.223
C6H10 2-Hexyne 25 A' 115 92 -23 1.250
C3H7N Cyclopropylamine 12 A' 989 805 -184 1.229
C6H8 1,3,5-Hexatriene, (E)- 22 Bg 872 703 -169 1.240
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.214
BeO beryllium oxide 1 Σ 1457 1210 -247 1.204
FCN Cyanogen fluoride 3 Π 451 363 -88 1.242
CF2 Difluoromethylene 2 A1 667 547 -120 1.219
CF2 Difluoromethylene 3 B2 1114 905 -209 1.231
SF6 Sulfur Hexafluoride 3 T1u 948 745 -202 1.271
ClNO Nitrosyl chloride 3 A' 332 267 -65 1.243
SO2F2 Sulfuryl fluoride 2 A1 848 566 -282 1.498
SO2F2 Sulfuryl fluoride 5 A2 388 211 -177 1.839
SO2F2 Sulfuryl fluoride 7 B1 539 313 -226 1.723
SO2F2 Sulfuryl fluoride 8 B2 1502 1129 -373 1.330
SiH2Cl2 dichlorosilane 3 A1 527 434 -93 1.215
HOCN cyanic acid 5 A' 460 372 -88 1.237
C4H6O2 2,3-Butanedione 9 Ag 614 510 -104 1.205
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.243
C2N2 Cyanogen 3 Σu 2158 1797 -361 1.201
OCS Carbonyl sulfide 3 Π 520 421 -99 1.235
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 17 A" 815 611 -204 1.334
COFCl Carbonic chloride fluoride 3 A' 776 638 -138 1.217
ClCN chlorocyanogen 3 Π 378 305 -73 1.241
CH3CHCHCH3 2-Butene, (Z)- 15 A2 396 329 -67 1.205
CH3CHCHCH3 2-Butene, (Z)- 17 B1 2965 1470 -1495 2.017
CH3CHCHCH3 2-Butene, (Z)- 27 B2 1397 1139 -258 1.227
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.312
C6H10 1,5-Hexadiene 29 Bg 264 118 -146 2.244
COBr2 Carbonic dibromide 4 B1 757 458 -299 1.653
C3H8O2S (Methylsulphonyl)ethane 27 ?a 674 541 -133 1.246
C3H8O2S (Methylsulphonyl)ethane 29 ?a 491 321 -170 1.528
C5H6S Thiophene, 3-methyl- 24 A" 874 674 -200 1.297
CH3SSCH3 Disulfide, dimethyl 10 A 509 417 -92 1.220
CO Carbon monoxide 1 Σ 2170 1807 -362 1.201
C2F2 difluoroacetylene 4 Πg 270 196 -74 1.374
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 287 -95 1.330
C2H6O2S Dimethyl sulfone 6 A1 1013 792 -221 1.279
CH3NH2 methyl amine 14 A" 1195 942 -253 1.269
HNCO Isocyanic acid 6 A" 656 542 -114 1.210
CS2 Carbon disulfide 3 Πu 397 291 -106 1.364
N(CH3)3 Trimethylamine 11 A2 255 208 -47 1.223
C6H4O2 parabenzoquinone 17 B2g 241 -397 -638 -0.607
C6H8 1,3,5-Hexatriene, (Z)- 18 A2 331 145 -186 2.278
SO2 Sulfur dioxide 1 A1 1151 920 -231 1.251
SeS Selenium monosulfide 1 Σ 556 403 -153 1.379
ClFO3 Perchloryl fluoride 2 A1 715 344 -371 2.076
NaBr Sodium Bromide 1 Σ 302 251 -51 1.201
PF5 Phosphorus pentafluoride 6 E' 533 378 -155 1.409
H2SO4 Sulfuric acid 4 A 831 561 -270 1.482
H2SO4 Sulfuric acid 15 B 288 215 -72 1.336
SOCl2 thionyl chloride 6 A" 284 183 -101 1.552
H2O2 Hydrogen peroxide 4 A 371 102 -269 3.633
HN3 hydrogen azide 4 A' 1151 938 -213 1.227
NF3 Nitrogen trifluoride 1 A1 1032 854 -178 1.209
SF4 Sulfur tetrafluoride 4 A1 228 79 -149 2.881
SF4 Sulfur tetrafluoride 5 A2 412 330 -82 1.250
AsF5 Arsenic pentafluoride 4 A2" 400 330 -70 1.212
AsF5 Arsenic pentafluoride 8 E" 386 310 -76 1.246
HSO3F Fluorosulfonic acid 5 A 896 605 -291 1.482
HSO3F Fluorosulfonic acid 10 A 409 270 -139 1.512
FNO3 Fluorine nitrate 8 A" 709 549 -160 1.291
BrF5 bromine pentafluoride 2 A1 587 403 -184 1.457
BrF5 bromine pentafluoride 5 B2 535 404 -131 1.325
ClF+ clorine monofluoride cation 1 Σ 870 1808 938 0.481
ClF3 Chlorine trifluoride 3 A1 328 116 -212 2.818
BrOCl BrOCl 2 A' 560 459 -100 1.218
S2Cl2 Disulfur dichloride 1 A 546 403 -143 1.355
SiHCl3 Trichlorosilane 2 A1 499 404 -95 1.236
SiHCl3 Trichlorosilane 6 E 176 142 -34 1.242
NCl3 nitrogen trichloride 3 E 642 521 -121 1.233
Cl3PO Phosphoryl chloride 3 A1 266 189 -77 1.408
Cl3PO Phosphoryl chloride 4 E 590 439 -151 1.343
SiCl4 Silane, tetrachloro- 4 T2 221 179 -42 1.233
PCl5 Phosphorus pentachloride 5 E' 592 446 -146 1.327
PCl5 Phosphorus pentachloride 6 E' 273 194 -79 1.409
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
SiO Silicon monoxide 1 Σ 1242 955 -286 1.300
NO+ nitric oxide cation 1 Σ 2377 1546 -830 1.537
N2O4 Dinitrogen tetroxide 3 Ag 265 186 -79 1.422
N2O3 Dinitrogen trioxide 7 A' 205 87 -118 2.350
N2O3 Dinitrogen trioxide 9 A" 63 177 114 0.357
SCl2 Sulfur dichloride 1 A1 525 412 -113 1.273
SiF silicon monofluoride 1 Σ 857 673 -184 1.273
NS Mononitrogen monosulfide 1 Σ 1219 718 -501 1.698
MgOH magnesium hydroxide 3 Π 188 430 242 0.438
Si2 Silicon diatomic 1 Σg 511 408 -103 1.254
ClNO2 Nitryl chloride 3 A1 364 290 -74 1.257
HCF Fluoromethylene 3 A' 1189 985 -204 1.208
TiO2 Titanium dioxide 1 A1 965 787 -178 1.225
F3PO Phosphoryl fluoride 2 A1 873 638 -235 1.369
AlF Aluminum monofluoride 1 Σ 802 650 -152 1.234
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.315
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1101 -422 1.384
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
SF2 sulfur difluoride 2 A1 355 244 -111 1.455
SF2 sulfur difluoride 3 B2 813 675 -138 1.205
HPO HPO 2 A' 1188 909 -279 1.307
SiCl Clorosilylidyne 1 Σ 536 420 -116 1.276
HNO Nitrosyl hydride 3 A' 1501 1176 -325 1.277
PO+ phosphorus monoxide cation 1 Σ 1405 919 -486 1.530
ClONO2 Chlorine nitrate 3 A' 809 659 -150 1.227
ClONO2 Chlorine nitrate 5 A' 563 410 -153 1.374
PF phosphorus monofluoride 1 Σ 847 680 -167 1.245
PN Phosphorus mononitride 1 Σ 1337 797 -540 1.678
PN+ phosphorus nitride cation 1 Σ 1200 773 -427 1.552
BCl boron monochloride 1 Σ 840 673 -167 1.249
GeO Germanium monoxide 1 Σ 986 794 -191 1.241
BrOBr Bromine oxide 1 A1 533 419 -114 1.273
BrONO Bromine nitrite 2 A' 836 650 -186 1.286
C6H4F2 1,4-difluorobenzene 15 B2g 928 719 -209 1.290
C6H4F2 1,4-difluorobenzene 18 B2g 374 -489 -863 -0.764
CH3CHCHCH3 2-Butene, (Z)- 20 B1 673 77 -596 8.774
C5H8 1,4-Pentadiene 31 B 721 549 -172 1.314
C5H8 1,4-Pentadiene 33 B 331 57 -274 5.793
C3H8O2S (Methylsulphonyl)ethane 32 ?a 324 224 -100 1.450
C5H6S Thiophene, 3-methyl- 27 A" 594 366 -228 1.624
C5H6S Thiophene, 3-methyl- 29 A" 238 102 -136 2.335
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.588
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 2 A1 278 210 -69 1.327
C6H5O phenoxy radical 18 B1 635 501 -134 1.268
CH3 Methyl radical 2 A2" 606 481 -125 1.260
SF6 Sulfur Hexafluoride 2 Eg 642 502 -140 1.279
SF6 Sulfur Hexafluoride 4 T1u 616 362 -254 1.702
SF6 Sulfur Hexafluoride 5 T2g 525 306 -219 1.718
HCCF Fluoroacetylene 5 Π 367 296 -71 1.238
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 773 -233 1.302
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 240 -93 1.386
C2H6O2S Dimethyl sulfone 7 A1 703 569 -134 1.236
C2H6O2S Dimethyl sulfone 9 A1 294 199 -95 1.475
C2H6O2S Dimethyl sulfone 17 B1 1269 1046 -223 1.214
C2H6O2S Dimethyl sulfone 19 B1 396 264 -132 1.500
C2H6O2S Dimethyl sulfone 27 B2 465 321 -144 1.450
C2H4 Ethylene 7 B2g 940 763 -176 1.231
CH3SCH3 Dimethyl sulfide 15 B1 182 146 -36 1.243
CH2CF2 Ethene, 1,1-difluoro- 8 B1 611 503 -108 1.214
CBr2F2 Methane, dibromodifluoro- 3 A1 140 303 163 0.462
CF4 Carbon tetrafluoride 4 T2 631 526 -105 1.200
C2F6 hexafluoroethane 6 A2u 714 595 -119 1.200
CHOCH(CH3)CH3 Propanal, 2-methyl- 32 A" 227 183 -44 1.244
C6H4O2 parabenzoquinone 15 B2g 998 812 -186 1.229
CHCCH2CH3 1-Butyne 24 A" 213 138 -75 1.542
C4H5N Pyrrole 14 B1 722 565 -157 1.277
C5H5N Pyridine 14 B1 1007 809 -198 1.245
C8H8 cubane 8 Eu 617 300 -317 2.056
C3H4N2 1H-Pyrazole 16 A" 879 721 -158 1.220
C4H4N2 1,3-Diazine 13 B1 980 781 -199 1.255
C4H4N2 Pyrazine 6 Au 960 692 -268 1.387
C4H4N2 Pyrazine 13 B2g 983 813 -170 1.209
CF2O Carbonic difluoride 6 B2 626 521 -105 1.203