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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
CH3COOH Acetic acid 11 A' 657 543 -114 1.209
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
CH3OH Methyl alcohol 12 A" 200 335 135 0.597
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 798 -208 1.261
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 290 -92 1.318
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 233 -75 1.321
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 217 -116 1.537
C2H6O2S Dimethyl sulfone 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
C2H6O2S Dimethyl sulfone 27 B2 465 319 -146 1.459
C6H6 Benzene 8 B2g 703 475 -228 1.479
C2H2 Acetylene 4 Πg 612 379 -233 1.616
CH3CN Acetonitrile 8 E 362 282 -80 1.285
CHONH2 formamide 12 A" 289 440 151 0.656
HNCO Isocyanic acid 6 A" 656 501 -156 1.311
CS2 Carbon disulfide 3 Πu 397 320 -77 1.241
C2H4O Ethylene oxide 15 B2 824 680 -144 1.211
CH3COCl Acetyl Chloride 9 A' 445 360 -85 1.237
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
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.471
C3F8 perfluoropropane 13 A2 276 211 -65 1.310
CHOCH(CH3)CH3 Propanal, 2-methyl- 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
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 30 B3u 109 87 -22 1.249
C6H4O2 parabenzoquinone 17 B2g 241 184 -57 1.307
C6H4O2 parabenzoquinone 16 B2g 794 589 -205 1.349
C6H5CHO benzaldehyde 32 A" 688 461 -227 1.492
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
C2F4 Tetrafluoroethylene 7 B2g 508 413 -95 1.230
C4H9N Pyrrolidine 36 A" 65 8 -57 7.945
C4H8O2 1,4-Dioxane 19 Au 288 236 -52 1.220
CO2 Carbon dioxide 3 Πu 667 498 -169 1.339
C5H8 Cyclopentene 18 A' 254 115 -139 2.205
C8H8 cubane 8 Eu 617 382 -235 1.614
C8H8 cubane 16 T2g 665 550 -115 1.208
C2H3N3 1H-1,2,4-Triazole 14 A" 990 806 -184 1.229
C2H3N3 1H-1,2,4-Triazole 15 A" 885 733 -152 1.208
CH2N4 1H-Tetrazole 11 A' 925 732 -193 1.264
C4H4N2 Pyridazine 13 A2 421 344 -77 1.225
C2H4O3 trioxolane124 21 B 193 149 -44 1.298
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
C4H6O2 2,3-Butanedione 21 Bg 240 116 -124 2.072
C2N2 Cyanogen 4 Πg 503 401 -102 1.254
C2N2 Cyanogen 5 Πu 234 179 -55 1.308
C6H5F Fluorobenzene 15 B1 997 826 -171 1.207
C6H5F Fluorobenzene 18 B1 685 457 -228 1.498
CH2CO Ketene 6 B1 528 435 -93 1.213
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
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
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
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 181 -46 1.251
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
CH2D2 methane-d2 6 B1 3013 2260 -753 1.333
CH2D2 methane-d2 8 B2 2234 3055 821 0.731
C4H2N2 Fumaronitrile 12 Bg 383 284 -99 1.351
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 174 -43 1.249
C4H6O Cyclobutanone 12 A2 1163 947 -216 1.229
C4H6O Cyclobutanone 13 A2 909 695 -214 1.308
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
GeO2 Germanium dioxide 3 Πu 196 99 -97 1.978
LiOH lithium hydroxide 3 Π 257 451 195 0.569
FCN Cyanogen fluoride 3 Π 451 310 -141 1.455
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
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
C2H Ethynyl radical 3 Π 372 774 403 0.480
CH3OO methylperoxy radical 12 A" 170 117 -53 1.459
CF2 Difluoromethylene 2 A1 667 554 -113 1.205
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
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
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
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 862 -274 1.318
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
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
CH3CO Acetyl radical 3 A' 1875 2422 547 0.774
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
C4H6 Methylenecyclopropane 17 B1 360 269 -91 1.338
SO2 Sulfur dioxide 1 A1 1151 918 -233 1.254
SO2 Sulfur dioxide 2 A1 518 383 -134 1.350
SO3 Sulfur trioxide 1 A1' 1065 845 -220 1.260
SO3 Sulfur trioxide 2 A2" 498 292 -206 1.708
SO3 Sulfur trioxide 4 E' 530 362 -168 1.463
SeS- selenium monosulfide anion 1 Σ 469 345 -124 1.359
SeS Selenium monosulfide 1 Σ 556 389 -167 1.429
KCl Potassium Chloride 1 Σ 281 233 -48 1.207
C2Cl2 dichloroacetylene 4 Πg 333 235 -98 1.418
C2Cl2+ dichloroacetylene cation 4 Πg 318 98 -220 3.240
C2Cl2+ dichloroacetylene cation 5 Πu 233 142 -91 1.637
HClO4 perchloric acid 2 A' 1307 972 -335 1.345
HClO4 perchloric acid 3 A' 1180 760 -420 1.552
HClO4 perchloric acid 4 A' 1038 692 -346 1.500
HClO4 perchloric acid 5 A' 711 443 -268 1.605
HClO4 perchloric acid 6 A' 569 340 -229 1.673
HClO4 perchloric acid 7 A' 548 293 -255 1.872
HClO4 perchloric acid 8 A' 405 211 -194 1.920
HClO4 perchloric acid 9 A" 1242 751 -491 1.653
HClO4 perchloric acid 10 A" 576 347 -229 1.659
HClO4 perchloric acid 11 A" 408 225 -183 1.812
HClO4 perchloric acid 12 A" 191 -59 -250 -3.241
ClFO3 Perchloryl fluoride 1 A1 1061 818 -243 1.296
ClFO3 Perchloryl fluoride 2 A1 715 386 -329 1.853
ClFO3 Perchloryl fluoride 3 A1 549 252 -297 2.174
ClFO3 Perchloryl fluoride 4 E 1315 832 -483 1.580
ClFO3 Perchloryl fluoride 5 E 589 343 -246 1.718
ClFO3 Perchloryl fluoride 6 E 405 189 -216 2.137
SiO2 silicon dioxide 3 Πu 273 135 -138 2.022
BF3+ boron trifluoride cation 4 E' 411 340 -71 1.208
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
HF Hydrogen fluoride 1 Σ 4138 3624 -515 1.142
NH3 Ammonia 2 A1 950 672 -278 1.413
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
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
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
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
S8 Octasulfur 1 A1 475 356 -119 1.335
S8 Octasulfur 2 A1 218 156 -62 1.401
S8 Octasulfur 3 B1 411 332 -79 1.239
S8 Octasulfur 4 B2 243 184 -59 1.319
S8 Octasulfur 5 E1 471 355 -116 1.327
S8 Octasulfur 6 E1 191 142 -49 1.345
S8 Octasulfur 7 E2 475 368 -107 1.292
S8 Octasulfur 8 E2 152 114 -38 1.336
S8 Octasulfur 10 E3 437 349 -88 1.252
S8 Octasulfur 11 E3 248 182 -66 1.363
N2O4 Dinitrogen tetroxide 3 Ag 265 207 -58 1.283
N2O4 Dinitrogen tetroxide 7 B2g 657 518 -139 1.267
N2O4 Dinitrogen tetroxide 9 B2u 265 128 -137 2.067
N2O4 Dinitrogen tetroxide 11 B3g 480 369 -111 1.302
N2O4 Dinitrogen tetroxide 12 B3u 425 329 -96 1.290
N2O3 Dinitrogen trioxide 5 A' 627 482 -145 1.302
N2O3 Dinitrogen trioxide 7 A' 205 131 -74 1.567
N2O3 Dinitrogen trioxide 9 A" 63 169 106 0.373
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.327
SCl2 Sulfur dichloride 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
CaOH Calcium monohydroxide 2 Σ 353 586 233 0.602
CaOH Calcium monohydroxide 3 Π 609 494 -115 1.233
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
AsP Arsenic monophosphide 1 Σ 604 417 -187 1.448
PS phosphorus sulfide 1 Σ 739 415 -324 1.782
PS+ phosphorus monosulfide cation 1 Σ 845 559 -286 1.511
CP Carbon monophosphide 1 Σ 1240 936 -304 1.325
SiS silicon monosulfide 1 Σ 750 607 -142 1.234
C5H5- cylopentadienyl anion 14 E2" 600 431 -169 1.393
C5H5- cylopentadienyl anion 8 E1" 625 475 -150 1.317
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
SiH3Cl chlorosilane 3 A1 551 447 -104 1.233
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
AlFCl2 Aluminum dichloride fluoride 2 A1 450 368 -82 1.223
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
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
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