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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
C3H4O2 β–Propiolactone 21 A" 113 166 53 0.681
CH3CONH2 Acetamide 20 A 259 372 113 0.696
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 217 -116 1.537
C2H6O2S Dimethyl sulfone 27 B2 465 319 -146 1.459
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
C6H6 Benzene 8 B2g 703 475 -228 1.479
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
CH3COOH Acetic acid 11 A' 657 543 -114 1.209
C2H2 Acetylene 4 Πg 612 379 -233 1.616
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 233 -75 1.321
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 290 -92 1.318
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 798 -208 1.261
C2H6O2S Dimethyl sulfone 6 A1 1013 833 -180 1.216
C2H6O2S Dimethyl sulfone 7 A1 703 575 -128 1.223
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
HNCO Isocyanic acid 6 A" 656 501 -156 1.311
CS2 Carbon disulfide 3 Πu 397 320 -77 1.241
CH3CN Acetonitrile 8 E 362 282 -80 1.285
CHONH2 formamide 12 A" 289 440 151 0.656
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.217
CCl2O Phosgene 2 A1 567 462 -105 1.228
CCl2O Phosgene 5 B2 849 705 -144 1.204
C2H4O Ethylene oxide 15 B2 824 680 -144 1.211
CH3COCl Acetyl Chloride 9 A' 445 360 -85 1.237
C3F8 perfluoropropane 13 A2 276 211 -65 1.310
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.471
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
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 26 A" 136 112 -24 1.210
CH3COOCH3 methyl acetate 27 A" 110 79 -31 1.401
C6H5CHO benzaldehyde 32 A" 688 461 -227 1.492
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
C6H4O2 parabenzoquinone 16 B2g 794 589 -205 1.349
C6H4O2 parabenzoquinone 17 B2g 241 184 -57 1.307
C6H4O2 parabenzoquinone 30 B3u 109 87 -22 1.249
CHCCH2CH3 1-Butyne 15 A' 197 142 -55 1.388
CHCCH2CH3 1-Butyne 22 A" 630 516 -114 1.222
CHCCH2CH3 1-Butyne 24 A" 213 143 -70 1.490
C3H3N acrylonitrile 15 A" 362 265 -97 1.367
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.917
C6H5Cl chlorobenzene 18 B1 685 505 -180 1.356
C5H12 Pentane 23 A2 131 105 -26 1.250
CH3CH2CH2CN Butanenitrile 28 A" 370 308 -62 1.201
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
C4H5N Pyrrole 10 A2 864 713 -151 1.212
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
C2F4 Tetrafluoroethylene 7 B2g 508 413 -95 1.230
C4H8O2 1,4-Dioxane 19 Au 288 236 -52 1.220
C5H8 Cyclopentene 18 A' 254 115 -139 2.205
C8H8 cubane 8 Eu 617 382 -235 1.614
C8H8 cubane 16 T2g 665 550 -115 1.208
C2H4O3 trioxolane124 21 B 193 149 -44 1.298
C4H4N2 Pyridazine 13 A2 421 344 -77 1.225
C2H3N3 1H-1,2,4-Triazole 15 A" 885 733 -152 1.208
C2H3N3 1H-1,2,4-Triazole 14 A" 990 806 -184 1.229
CH2N4 1H-Tetrazole 11 A' 925 732 -193 1.264
CH2NN diazomethane 5 B1 565 462 -103 1.223
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
C2N2 Cyanogen 4 Πg 503 401 -102 1.254
C2N2 Cyanogen 5 Πu 234 179 -55 1.308
C4H6O2 2,3-Butanedione 21 Bg 240 116 -124 2.072
OCS Carbonyl sulfide 3 Π 520 399 -121 1.303
Cl2CS Thiophosgene 2 A1 505 419 -86 1.207
C2H3NO3 Oxamic acid 3 A' 2600 3435 835 0.757
C2H3NO3 Oxamic acid 15 A' 328 265 -63 1.236
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
ClCN chlorocyanogen 2 Σ 744 613 -131 1.214
ClCN chlorocyanogen 3 Π 378 299 -79 1.263
C6H4F2 1,4-difluorobenzene 16 B2g 692 438 -254 1.580
C6H5F Fluorobenzene 18 B1 685 457 -228 1.498
C6H5F Fluorobenzene 15 B1 997 826 -171 1.207
CH2CO Ketene 6 B1 528 435 -93 1.213
C6H10 1,5-Hexadiene 29 Bg 264 148 -116 1.778
COBr2 Carbonic dibromide 4 B1 757 469 -288 1.614
COBr2 Carbonic dibromide 6 B2 512 311 -201 1.648
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
C5H8 1,4-Pentadiene 17 A 102 81 -21 1.252
C6H10 1,5-Hexadiene 14 Ag 351 264 -87 1.327
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
CH3SSCH3 Disulfide, dimethyl 23 B 274 219 -55 1.254
C6H8 1,4-Cyclohexadiene 19 B1u 108 47 -61 2.320
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 181 -46 1.251
CH2D2 methane-d2 8 B2 2234 3055 821 0.731
C4H2N2 Fumaronitrile 12 Bg 383 284 -99 1.351
CH2D2 methane-d2 6 B1 3013 2260 -753 1.333
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 174 -43 1.249
BeO beryllium oxide 1 Σ 1457 1213 -244 1.202
BeO beryllium oxide 1 Σ 1457 1213 -244 1.202
BeO beryllium oxide 1 Σ 1457 1213 -244 1.202
BeO beryllium oxide 1 Σ 1457 1213 -244 1.202
LiOH lithium hydroxide 3 Π 257 451 195 0.569
FCN Cyanogen fluoride 3 Π 451 310 -141 1.455
GeO2 Germanium dioxide 3 Πu 196 99 -97 1.978
C4H6O Cyclobutanone 13 A2 909 695 -214 1.308
C4H6O Cyclobutanone 12 A2 1163 947 -216 1.229
CCl2 dichloromethylene 1 A1 730 596 -134 1.224
CCl2 dichloromethylene 2 A1 335 277 -58 1.210
CCl2 dichloromethylene 3 B2 758 568 -190 1.335
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.666
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.666
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)- 31 A" 456 331 -125 1.379
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 331 -125 1.379
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 331 -125 1.379
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.782
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.778
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.782
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 96 -75 1.778
C2H Ethynyl radical 3 Π 372 774 403 0.480
CF2 Difluoromethylene 2 A1 667 554 -113 1.205
COHCl Formyl chloride 4 A' 739 613 -126 1.205
COHCl Formyl chloride 5 A' 457 376 -81 1.216
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
CH3OO methylperoxy radical 12 A" 170 117 -53 1.459
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 108 -156 2.451
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 83 -275 4.313
CH3 Methyl radical 2 A2" 606 456 -150 1.329
CH3 Methyl radical 2 A2" 606 456 -150 1.329
CH3 Methyl radical 2 A2" 606 456 -150 1.329
CH3 Methyl radical 2 A2" 606 456 -150 1.329
ClNO Nitrosyl chloride 2 A' 596 477 -119 1.249
ClNO Nitrosyl chloride 3 A' 332 273 -59 1.217
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
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
OH- hydroxide anion 1 Σ 3738 3124 -615 1.197
CCl carbon monochloride 1 Σ 877 670 -207 1.309
SiH2Cl2 dichlorosilane 3 A1 527 432 -95 1.220
SiH2Cl2 dichlorosilane 4 A1 188 154 -34 1.223
SiH2Cl2 dichlorosilane 9 B2 590 490 -100 1.204
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 862 -274 1.318
CH3CO Acetyl radical 3 A' 1875 2422 547 0.774
SO2 Sulfur dioxide 1 A1 1151 918 -233 1.254
SO2 Sulfur dioxide 2 A1 518 383 -134 1.350
SeS- selenium monosulfide anion 1 Σ 469 345 -124 1.359
SeS Selenium monosulfide 1 Σ 556 389 -167 1.429
KCl Potassium Chloride 1 Σ 281 233 -48 1.207
C2Cl2 dichloroacetylene 4 Πg 333 235 -98 1.418
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
BF3+ boron trifluoride cation 4 E' 411 340 -71 1.208
HF Hydrogen fluoride 1 Σ 4138 3624 -515 1.142
NH3 Ammonia 2 A1 950 672 -278 1.413
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 3 E 482 398 -84 1.211
PCl3 Phosphorus trichloride 4 E 198 139 -59 1.429
N2 Nitrogen diatomic 1 Σg 2359 1875 -484 1.258
N2 Nitrogen diatomic 1 Σg 2359 1875 -484 1.258
N2 Nitrogen diatomic 1 Σg 2359 1875 -484 1.258
N2 Nitrogen diatomic 1 Σg 2359 1875 -484 1.258
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
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
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
C4H6 Methylenecyclopropane 17 B1 360 269 -91 1.338
H2SO4 Sulfuric acid 8 A 224 148 -76 1.516
H2SO4 Sulfuric acid 10 B 1452 1164 -288 1.247
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
H2SO4 Sulfuric acid 3 A 1136 928 -208 1.224
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
O2 Oxygen diatomic 1 Σg 1580 878 -702 1.799
O2+ diatomic oxygen cation 1 Σg 1906 201 -1705 9.489
O2+ diatomic oxygen cation 1 Σg 1906 201 -1705 9.489
O2+ diatomic oxygen cation 1 Σg 1906 201 -1705 9.489
O2+ diatomic oxygen cation 1 Σg 1906 201 -1705 9.489
Cl2 Chlorine diatomic 1 Σg 560 424 -136 1.320
Cl2 Chlorine diatomic 1 Σg 560 424 -136 1.321
Cl2 Chlorine diatomic 1 Σg 560 424 -136 1.320
Cl2 Chlorine diatomic 1 Σg 560 424 -136 1.321
HNO2 Nitrous acid 2 A' 1700 1377 -323 1.235
HNO2 Nitrous acid 4 A' 790 645 -145 1.225
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 1 A1 928 765 -163 1.214
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 2 A 630 516 -114 1.221
FOOF Perfluoroperoxide 4 A 202 160 -42 1.266
NF3 Nitrogen trifluoride 1 A1 1032 828 -204 1.247
NF3 Nitrogen trifluoride 2 A1 647 519 -128 1.246
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
SF4 Sulfur tetrafluoride 7 B1 353 294 -59 1.200
SF4 Sulfur tetrafluoride 9 B2 475 387 -88 1.228
SiF4 Silicon tetrafluoride 2 E 268 213 -55 1.255
SiF4 Silicon tetrafluoride 4 T2 389 324 -65 1.201
BeCl2 Beryllium chloride 3 Πu 238 192 -46 1.238
BeF2 Beryllium fluoride 3 Πu 343 285 -58 1.202
BrF3 Bromine trifluoride 1 A1 675 536 -139 1.260
BrF3 Bromine trifluoride 2 A1 552 437 -115 1.264
BrF3 Bromine trifluoride 3 A1 242 198 -44 1.221
BrF3 Bromine trifluoride 4 B1 242 190 -52 1.275
BrF3 Bromine trifluoride 6 B2 350 288 -62 1.214
FNO Nitrosyl fluoride 3 A' 520 432 -88 1.204
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 5 B2 535 427 -108 1.254
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 8 B2 1434 1187 -247 1.208
SO2Cl2 Sulfuryl chloride 9 B2 362 205 -157 1.763
ZnCN Zinc monocyanide 3 Π 212 131 -81 1.618
BrOCl BrOCl 2 A' 560 447 -112 1.250
GeCl Germanium monochloride 1 Σ 408 324 -84 1.259
N2O Nitrous oxide 3 Π 589 369 -220 1.596
S2Cl2 Disulfur dichloride 1 A 546 380 -166 1.435
S2Cl2 Disulfur dichloride 2 A 466 376 -90 1.239
S2Cl2 Disulfur dichloride 3 A 202 144 -58 1.401
S2Cl2 Disulfur dichloride 4 A 95 69 -26 1.386
S2Cl2 Disulfur dichloride 5 B 461 378 -83 1.219
S2Cl2 Disulfur dichloride 6 B 244 174 -70 1.403
SiHCl3 Trichlorosilane 2 A1 499 405 -94 1.231
SiHCl3 Trichlorosilane 3 A1 254 207 -47 1.229
SiHCl3 Trichlorosilane 6 E 176 143 -33 1.231
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
SiCl4 Silane, tetrachloro- 4 T2 221 181 -40 1.222
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
GeCl2 Germanium dichloride 1 A1 409 331 -78 1.235
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
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.327
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.327
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.327
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.327
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.423
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.423
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.423
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.423
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.320
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.320
SCl2 Sulfur dichloride 3 B2 535 405 -130 1.320
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
C3 carbon trimer 3 Πu 63 -150 -213 -0.423
PO2 Phosphorus dioxide 3 B2 1328 2387 1060 0.556
P2 Phosphorus diatomic 1 Σg 781 514 -267 1.519
P2 Phosphorus diatomic 1 Σg 781 514 -267 1.519
P2 Phosphorus diatomic 1 Σg 781 514 -267 1.519
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
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
SiS silicon monosulfide 1 Σ 750 607 -142 1.234
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
P2H4 H2PPH2 6 A 437 363 -74 1.203
H2S2 HSSH 3 A 515 402 -112 1.280
H2S2 HSSH 4 A 417 320 -97 1.304
F3PO Phosphoryl fluoride 2 A1 873 699 -174 1.249
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 1 A1 522 419 -102 1.244
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.312
SiCl2 Dichlorosilylene 3 B2 509 418 -91 1.219
AlCl Aluminum monochloride 1 Σ 482 382 -100 1.261
AlFCl2 Aluminum dichloride fluoride 2 A1 450 368 -82 1.223
SiH3Cl chlorosilane 3 A1 551 447 -104 1.233
SiH- silicon monohydride anion 1 Σ 2175 1654 -521 1.315
SiH- silicon monohydride anion 1 Σ 2175 1654 -521 1.315
SiH- silicon monohydride anion 1 Σ 2175 1654 -521 1.315
SiH- silicon monohydride anion 1 Σ 2175 1654 -521 1.315
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1167 -356 1.305
N2F2 Dinitrogen difluoride, (E)- 2 Ag 1018 821 -197 1.240
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 489 -114 1.234
N2F2 Dinitrogen difluoride, (E)- 4 Au 364 300 -64 1.212
AsP Arsenic monophosphide 1 Σ 604 417 -187 1.448
CaOH Calcium monohydroxide 3 Π 609 494 -115 1.233
CaOH Calcium monohydroxide 2 Σ 353 586 233 0.602
C5H5- cylopentadienyl anion 14 E2" 600 431 -169 1.393
C5H5- cylopentadienyl anion 8 E1" 625 475 -150 1.317
N2O3 Dinitrogen trioxide 9 A" 63 169 106 0.373
N2O3 Dinitrogen trioxide 7 A' 205 131 -74 1.567
N2O3 Dinitrogen trioxide 5 A' 627 482 -145 1.302
N2O4 Dinitrogen tetroxide 12 B3u 425 329 -96 1.290
N2O4 Dinitrogen tetroxide 11 B3g 480 369 -111 1.302
N2O4 Dinitrogen tetroxide 9 B2u 265 128 -137 2.067
N2O4 Dinitrogen tetroxide 7 B2g 657 518 -139 1.267
N2O4 Dinitrogen tetroxide 3 Ag 265 207 -58 1.283
S8 Octasulfur 11 E3 248 182 -66 1.363
S8 Octasulfur 10 E3 437 349 -88 1.252
S8 Octasulfur 8 E2 152 114 -38 1.336
S8 Octasulfur 7 E2 475 368 -107 1.292
S8 Octasulfur 6 E1 191 142 -49 1.345
S8 Octasulfur 5 E1 471 355 -116 1.327
S8 Octasulfur 4 B2 243 184 -59 1.319
S8 Octasulfur 3 B1 411 332 -79 1.239
S8 Octasulfur 2 A1 218 156 -62 1.401
S8 Octasulfur 1 A1 475 356 -119 1.335
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 344 -79 1.228
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
HPO HPO 3 A' 986 786 -200 1.254
BrCl Bromine monochloride 1 Σ 444 349 -95 1.274
BrF+ bromine fluoride cation 1 Σ 750 1524 774 0.492
HOClO Chlorous acid 3 A 978 793 -186 1.234
HOClO Chlorous acid 4 A 592 341 -251 1.736
SiCl Clorosilylidyne 1 Σ 536 417 -119 1.285
H3O+ hydronium 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 anion 1 Σ 1000 808 -192 1.237
PO Phosphorus monoxide 1 Σ 1233 941 -292 1.311
PO Phosphorus monoxide 1 Σ 1233 5235 4002 0.236
PO Phosphorus monoxide 1 Σ 1233 941 -292 1.311
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 4 A' 780 633 -147 1.232
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
ClO Monochlorine monoxide 1 Σ 854 1224 370 0.697
ClO Monochlorine monoxide 1 Σ 854 1224 370 0.697
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
SCN thiocyanato radical 2 Σ 762 611 -151 1.247
PF+ phosphorus monofluoride cation 1 Σ 1053 862 -191 1.221
CHBr bromomethylene 3 A' 676 540 -136 1.252
PCl phosphorus chloride 1 Σ 577 451 -126 1.280
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
SiCl3 trichlorosilyl radical 1 A1 470 382 -88 1.230
BBr Boron monobromide 1 Σ 684 551 -134 1.243
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
GeH2 germylene 1 A1 1856 919 -937 2.020
F3- trifluoride anion 1 Σg 461 380 -81 1.213
H2POH Phosphinous acid 6 A' 797 662 -135 1.203
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
Mg2 Magnesium diatomic 1 Σg 51 314 263 0.163
Mg2 Magnesium diatomic 1 Σg 51 314 263 0.163
Mg2 Magnesium diatomic 1 Σg 51 314 263 0.163
ClS2 Sulfur chloride 1 A' 662 513 -149 1.290
ClS2 Sulfur chloride 3 A' 196 157 -39 1.249
ZnCH3 Zinc monomethyl 6 E 315 623 308 0.505
NNS Nitrogen sulfide 1 Σ 2048 1520 -527 1.347
NNS Nitrogen sulfide 2 Σ 752 610 -142 1.232
BrONO Bromine nitrite 2 A' 836 637 -199 1.313
BrONO Bromine nitrite 4 A' 391 288 -103 1.360
ONONO Nitrosyl nitrite 1 A1 1740 1446 -294 1.204
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 7 B2 1697 1408 -289 1.205
ONONO Nitrosyl nitrite 8 B2 705 550 -154 1.281
ONONO Nitrosyl nitrite 9 B2 380 237 -143 1.603