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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 HF/CEP-31G
Calculated values were scaled by 0.9014.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 543 -114 1.211
CH3OH Methyl alcohol 12 A" 200 290 90 0.691
CH3OH Methyl alcohol 12 A" 200 290 90 0.689
C2H6O2S Dimethyl sulfone 27 B2 465 264 -201 1.759
CH3OH Methyl alcohol 12 A" 200 290 90 0.691
CH3OH Methyl alcohol 12 A" 200 290 90 0.689
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 637 -369 1.578
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 557 -115 1.207
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 265 -117 1.444
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 227 -81 1.357
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.457
C2H6O2S Dimethyl sulfone 6 A1 1013 653 -360 1.552
C2H6O2S Dimethyl sulfone 7 A1 703 504 -199 1.395
C2H6O2S Dimethyl sulfone 8 A1 496 252 -244 1.966
C2H6O2S Dimethyl sulfone 9 A1 294 205 -89 1.432
C2H6O2S Dimethyl sulfone 13 A2 326 205 -121 1.588
C2H6O2S Dimethyl sulfone 17 B1 1269 1039 -230 1.221
C2H6O2S Dimethyl sulfone 18 B1 986 670 -316 1.471
C2H6O2S Dimethyl sulfone 19 B1 396 235 -161 1.686
C2H6O2S Dimethyl sulfone 20 B1 262 145 -117 1.811
HCN+ hydrogen cyanide cation 2 Σ 1800 1237 -563 1.455
CH3NH2 methyl amine 9 A' 780 589 -191 1.324
CH3CH2NH2 Ethylamine 13 A' 773 572 -201 1.351
CHONH2 formamide 12 A" 289 498 209 0.580
CH3SCH3 Dimethyl sulfide 15 B1 182 151 -31 1.206
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 219 -57 1.258
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 220 -56 1.254
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 219 -57 1.258
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 220 -56 1.254
N(CH3)3 Trimethylamine 22 E 281 230 -51 1.223
CH3NO2 Methane, nitro- 11 A" 1583 3065 1482 0.516
CBr2F2 Methane, dibromodifluoro- 3 A1 140 313 173 0.448
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 516 -116 1.226
C3F8 perfluoropropane 13 A2 276 211 -65 1.311
CH3COOCH3 methyl acetate 27 A" 110 90 -20 1.219
CH3COOCH3 methyl acetate 17 A' 303 249 -54 1.216
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 93 -25 1.266
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.926
CH3OCHO methyl formate 12 A' 318 264 -54 1.205
C5H12 Pentane 23 A2 131 98 -33 1.331
C4H8O Furan, tetrahydro- 17 A 286 218 -68 1.312
C3H6O3 1,3,5-Trioxane 7 A1 476 367 -109 1.296
C3H6O3 1,3,5-Trioxane 20 E 307 231 -76 1.331
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C4H9N Pyrrolidine 19 A' 299 237 -62 1.262
C4H9N Pyrrolidine 36 A" 65 25 -40 2.581
CH3NHCH3 Dimethylamine 24 A" 257 201 -56 1.280
C5H8 Cyclopentene 18 A' 254 157 -97 1.619
C4H8 cyclobutane 6 A1 199 148 -51 1.343
C2H4O3 trioxolane124 11 A 352 290 -62 1.214
C2H4O3 trioxolane124 21 B 193 151 -42 1.281
C2H2N4 sym-tetrazine 18 B3u 254 383 129 0.662
N2H4 Hydrazine 6 A 780 628 -152 1.241
N2H4 Hydrazine 12 B 966 676 -290 1.428
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.331
C6H4 Benzyne 24 B2 472 340 -132 1.388
OCS Carbonyl sulfide 2 Σ 859 696 -163 1.233
C3H6O Oxetane 23 B2 1228 996 -232 1.233
C3O2 Carbon suboxide 7 Πu 61 158 97 0.386
HCNO fulminic acid 3 Σ 1254 817 -437 1.535
C2H3NO3 Oxamic acid 21 A" 162 52 -110 3.127
C2H3NO3 Oxamic acid 18 A" 745 587 -158 1.269
C2H3NO3 Oxamic acid 17 A" 815 667 -148 1.223
C2H3NO3 Oxamic acid 16 A" 984 805 -179 1.223
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.272
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
HCNO fulminic acid 5 Π 224 461 237 0.487
C6H10 1,5-Hexadiene 14 Ag 351 257 -94 1.368
C6H10 1,5-Hexadiene 29 Bg 264 136 -128 1.945
C5H8 1,4-Pentadiene 16 A 137 287 150 0.478
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.247
COBr2 Carbonic dibromide 4 B1 757 485 -272 1.560
COBr2 Carbonic dibromide 6 B2 512 344 -168 1.486
CH3SSCH3 Disulfide, dimethyl 13 A 117 67 -50 1.754
CH3SSCH3 Disulfide, dimethyl 23 B 274 221 -53 1.242
CH2D2 methane-d2 6 B1 3013 2207 -806 1.365
CH2D2 methane-d2 8 B2 2234 2982 748 0.749
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.275
CO+ carbon monoxide cation 1 Σ 2214 1764 -450 1.255
CO+ carbon monoxide cation 1 Σ 2214 1764 -450 1.255
CO+ carbon monoxide cation 1 Σ 2214 1764 -450 1.255
CO+ carbon monoxide cation 1 Σ 2214 1764 -450 1.255
CH3SiH3 methyl silane 6 A2 187 143 -44 1.304
C4H6O Cyclobutanone 20 B1 63 43 -20 1.455
LiOH lithium hydroxide 3 Π 257 495 239 0.518
C4N2 2-Butynedinitrile 3 Σg 692 573 -119 1.208
CuO Copper Monoxide 1 Σ 640 478 -162 1.339
C4N2 2-Butynedinitrile 7 Πg 263 150 -113 1.751
GeH3CH3 methyl germane 6 A2 157 121 -36 1.293
C4H6O Cyclobutanone 12 A2 1163 956 -207 1.217
C4H6O Cyclobutanone 13 A2 909 678 -231 1.341
CaO Calcium monoxide 1 Σ 732 450 -282 1.627
MgO magnesium oxide 1 Σ 785 542 -244 1.450
GeO2 Germanium dioxide 2 Σu 1062 841 -220 1.262
ZnS Zinc sulfide 1 Σ 459 375 -84 1.224
SiF2 Silicon difluoride 1 A1 855 696 -159 1.229
SiF2 Silicon difluoride 3 B2 870 704 -166 1.236
SiF2 Silicon difluoride 2 A1 278 209 -70 1.334
Si2H6 disilane 4 A1u 131 98 -33 1.340
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 357 -99 1.278
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 356 -100 1.279
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 357 -99 1.278
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 356 -100 1.279
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.409
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.411
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.409
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 121 -50 1.411
OCSe Carbonyl selenide 2 Σ 644 490 -153 1.312
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C2H5 Ethyl radical 9 A' 528 398 -130 1.326
C2H Ethynyl radical 2 Σ 1841 1516 -325 1.214
C2H Ethynyl radical 3 Π 372 301 -70 1.234
C2H+ Ethynyl cation 3 Π 550 829 279 0.663
C2H+ Ethynyl cation 2 Σ 1832 1510 -322 1.214
CN Cyano radical 1 Σ 2069 1479 -589 1.398
CH3 Methyl radical 2 A2" 606 436 -171 1.392
CH3 Methyl radical 2 A2" 606 436 -171 1.392
CH3 Methyl radical 2 A2" 606 436 -171 1.392
CH3 Methyl radical 2 A2" 606 436 -171 1.392
CH3OO methylperoxy radical 12 A" 170 140 -30 1.215
C6H5O phenoxy radical 23 B2 1515 3048 1533 0.497
C6H5O phenoxy radical 11 A1 515 765 250 0.673
C6H5O phenoxy radical 5 A1 1481 3034 1553 0.488
C6H5O phenoxy radical 4 A1 1550 3063 1513 0.506
SO2F2 Sulfuryl fluoride 4 A1 385 226 -159 1.703
SO2F2 Sulfuryl fluoride 5 A2 388 221 -167 1.752
SO2F2 Sulfuryl fluoride 6 B1 885 725 -160 1.221
SO2F2 Sulfuryl fluoride 7 B1 539 274 -265 1.968
SO2F2 Sulfuryl fluoride 8 B2 1502 599 -903 2.509
SO2F2 Sulfuryl fluoride 9 B2 553 298 -255 1.853
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.339
SF6 Sulfur Hexafluoride 1 A1g 774 583 -190 1.326
SF6 Sulfur Hexafluoride 4 T1u 616 415 -201 1.484
SF6 Sulfur Hexafluoride 5 T2g 525 351 -174 1.495
SF6 Sulfur Hexafluoride 6 T2u 347 243 -104 1.427
H2CCCCH2 Butatriene 16 B3g 330 197 -133 1.678
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 858 -278 1.324
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 143 -121 1.848
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.633
SiH2Cl2 dichlorosilane 3 A1 527 429 -98 1.227
SiH2Cl2 dichlorosilane 4 A1 188 154 -34 1.217
SiH2Cl2 dichlorosilane 9 B2 590 480 -110 1.228
SO2F2 Sulfuryl fluoride 1 A1 1269 734 -535 1.729
SO2F2 Sulfuryl fluoride 2 A1 848 524 -324 1.619
SO2F2 Sulfuryl fluoride 3 A1 544 318 -226 1.712
CH2OH Hydroxymethyl radical 9 A 234 347 113 0.674
C3H3 Propargyl radical 7 B1 490 359 -131 1.366
CF Fluoromethylidyne 1 Σ 1308 1056 -252 1.238
CCl carbon monochloride 1 Σ 877 683 -194 1.284
C2Cl2+ dichloroacetylene cation 5 Πu 233 169 -64 1.381
ClFO3 Perchloryl fluoride 2 A1 715 65 -650 11.085
ClFO3 Perchloryl fluoride 3 A1 549 56 -493 9.835
ClFO3 Perchloryl fluoride 4 E 1315 95 -1220 13.770
ClFO3 Perchloryl fluoride 5 E 589 42 -547 14.148
ClFO3 Perchloryl fluoride 6 E 405 24 -381 16.627
SO2 Sulfur dioxide 1 A1 1151 900 -251 1.279
SO2 Sulfur dioxide 2 A1 518 401 -116 1.290
SO2 Sulfur dioxide 3 B2 1362 960 -402 1.419
SO3 Sulfur trioxide 1 A1' 1065 673 -392 1.583
SO3 Sulfur trioxide 2 A2" 498 242 -256 2.060
SO3 Sulfur trioxide 3 E' 1391 724 -667 1.920
SO3 Sulfur trioxide 4 E' 530 279 -251 1.903
SeS- selenium monosulfide anion 1 Σ 469 286 -183 1.641
AlCl3 Aluminum trichloride 4 E' 150 121 -29 1.241
KCl Potassium Chloride 1 Σ 281 218 -63 1.289
LiCl- lithium chloride anion 1 Σ 480 381 -99 1.261
NH3 Ammonia 2 A1 950 561 -389 1.693
LiCl lithium chloride 1 Σ 643 511 -132 1.258
LiBr Lithium Bromide 1 Σ 563 455 -108 1.238
H2SO4 Sulfuric acid 4 A 831 516 -316 1.612
H2SO4 Sulfuric acid 5 A 548 339 -209 1.617
H2SO4 Sulfuric acid 6 A 422 293 -128 1.437
H2SO4 Sulfuric acid 7 A 379 220 -158 1.720
H2SO4 Sulfuric acid 10 B 1452 1159 -293 1.253
H2SO4 Sulfuric acid 11 B 1157 734 -423 1.576
H2SO4 Sulfuric acid 12 B 882 632 -250 1.395
H2SO4 Sulfuric acid 13 B 558 301 -257 1.855
H2SO4 Sulfuric acid 14 B 506 293 -213 1.729
H2SO4 Sulfuric acid 15 B 288 225 -62 1.276
CuCl Copper monochloride 1 Σ 418 325 -93 1.286
SiO2 silicon dioxide 2 Σu 1416 1161 -256 1.220
NaCl Sodium Chloride 1 Σ 365 293 -72 1.245
NaBr Sodium Bromide 1 Σ 302 232 -71 1.304
PF5 Phosphorus pentafluoride 1 A1' 816 625 -191 1.305
PF5 Phosphorus pentafluoride 4 A2" 575 436 -139 1.320
PF5 Phosphorus pentafluoride 5 E' 1024 852 -172 1.202
PF5 Phosphorus pentafluoride 6 E' 533 401 -132 1.329
PF5 Phosphorus pentafluoride 7 E' 174 113 -61 1.533
PF5 Phosphorus pentafluoride 8 E" 520 383 -137 1.359
F2SO Thionyl Fluoride 3 A' 530 373 -158 1.423
F2SO Thionyl Fluoride 4 A' 378 280 -97 1.348
F2SO Thionyl Fluoride 6 A" 393 272 -121 1.444
FOOF Perfluoroperoxide 1 A 1210 995 -215 1.216
FOOF Perfluoroperoxide 2 A 630 956 326 0.659
FOOF Perfluoroperoxide 5 B 614 971 357 0.632
H2SO4 Sulfuric acid 3 A 1136 718 -418 1.582
SOCl2 thionyl chloride 1 A' 1251 658 -593 1.900
AlF3 Aluminum trifluoride 4 E' 263 214 -49 1.231
AlF3 Aluminum trifluoride 4 E' 263 214 -49 1.231
AlF3 Aluminum trifluoride 4 E' 263 214 -49 1.231
AlF3 Aluminum trifluoride 4 E' 263 214 -49 1.231
SOCl2 thionyl chloride 2 A' 492 407 -85 1.208
SOCl2 thionyl chloride 3 A' 344 263 -81 1.307
SOCl2 thionyl chloride 4 A' 194 159 -35 1.221
SOCl2 thionyl chloride 6 A" 284 215 -69 1.322
PCl3 Phosphorus trichloride 2 A1 252 208 -44 1.209
PCl3 Phosphorus trichloride 4 E 198 154 -44 1.286
H2O2 Hydrogen peroxide 4 A 371 40 -331 9.330
KBr Potassium Bromide 1 Σ 213 161 -52 1.324
HClO4 perchloric acid 3 A' 1180 688 -492 1.715
HClO4 perchloric acid 4 A' 1038 174 -864 5.957
HClO4 perchloric acid 5 A' 711 134 -577 5.324
HClO4 perchloric acid 6 A' 569 88 -481 6.502
HClO4 perchloric acid 7 A' 548 62 -486 8.889
HClO4 perchloric acid 8 A' 405 41 -364 9.771
HClO4 perchloric acid 9 A" 1242 197 -1045 6.305
HClO4 perchloric acid 10 A" 576 191 -385 3.018
HClO4 perchloric acid 11 A" 408 39 -369 10.437
HClO4 perchloric acid 12 A" 191 -48 -239 -3.947
ClFO3 Perchloryl fluoride 1 A1 1061 752 -309 1.412
HN3 hydrogen azide 4 A' 1151 900 -251 1.279
HN3 hydrogen azide 5 A' 534 429 -105 1.245
KF Potassium Fluoride 1 Σ 428 337 -91 1.270
HN3 hydrogen azide 6 A" 607 466 -141 1.302
FNO3 Fluorine nitrate 9 A" 152 97 -55 1.571
MgF2 Magnesium fluoride 3 Πu 165 118 -47 1.397
F2SO Thionyl Fluoride 1 A' 1335 792 -543 1.687
PF3 Phosphorus trifluoride 1 A1 892 733 -159 1.218
PF3 Phosphorus trifluoride 2 A1 487 377 -110 1.291
PF3 Phosphorus trifluoride 4 E 344 278 -66 1.237
SF4 Sulfur tetrafluoride 1 A1 892 727 -165 1.227
SF4 Sulfur tetrafluoride 3 A1 532 393 -139 1.354
SF4 Sulfur tetrafluoride 4 A1 228 136 -92 1.677
SF4 Sulfur tetrafluoride 7 B1 353 286 -67 1.233
SiF4 Silicon tetrafluoride 1 A1 800 637 -163 1.256
SiF4 Silicon tetrafluoride 2 E 268 203 -65 1.320
SiF4 Silicon tetrafluoride 4 T2 389 308 -81 1.265
MgCl2 Magnesium dichloride 1 Σg 320 262 -58 1.220
BeF2 Beryllium fluoride 1 Σg 769 605 -164 1.271
HSO3F Fluorosulfonic acid 7 A 562 328 -234 1.711
HSO3F Fluorosulfonic acid 8 A 551 308 -243 1.791
HSO3F Fluorosulfonic acid 9 A 518 293 -225 1.765
HSO3F Fluorosulfonic acid 10 A 409 270 -139 1.516
HSO3F Fluorosulfonic acid 11 A 390 225 -165 1.731
HSO3F Fluorosulfonic acid 12 A 266 207 -59 1.286
FNO3 Fluorine nitrate 1 A' 1759 1449 -310 1.214
BrF5 bromine pentafluoride 4 B1 312 257 -55 1.216
BrF5 bromine pentafluoride 6 B2 281 199 -82 1.411
BrF5 bromine pentafluoride 8 E 415 333 -82 1.245
BrF5 bromine pentafluoride 9 E 237 194 -43 1.220
SiCl4 Silane, tetrachloro- 1 A1 424 335 -89 1.264
SiCl4 Silane, tetrachloro- 2 E 150 119 -31 1.256
SiCl4 Silane, tetrachloro- 4 T2 221 177 -44 1.248
ClF3 Chlorine trifluoride 3 A1 328 263 -65 1.245
ClF3 Chlorine trifluoride 4 B1 328 251 -77 1.309
ClF3 Chlorine trifluoride 6 B2 442 347 -95 1.275
PCl5 Phosphorus pentachloride 6 E' 273 207 -66 1.318
PCl5 Phosphorus pentachloride 7 E' 100 68 -32 1.470
PCl5 Phosphorus pentachloride 8 E" 261 199 -62 1.309
SO2Cl2 Sulfuryl chloride 1 A1 1205 527 -678 2.287
SO2Cl2 Sulfuryl chloride 2 A1 577 408 -169 1.414
SO2Cl2 Sulfuryl chloride 3 A1 408 240 -168 1.701
SO2Cl2 Sulfuryl chloride 4 A1 218 154 -64 1.418
SO2Cl2 Sulfuryl chloride 5 A2 282 177 -105 1.595
SO2Cl2 Sulfuryl chloride 6 B1 586 475 -111 1.235
SO2Cl2 Sulfuryl chloride 7 B1 388 235 -153 1.648
SO2Cl2 Sulfuryl chloride 8 B2 1434 580 -854 2.472
NO Nitric oxide 1 Σ 1904 1055 -850 1.806
SO2Cl2 Sulfuryl chloride 9 B2 362 225 -137 1.606
AsF5 Arsenic pentafluoride 7 E' 123 102 -21 1.210
S8 Octasulfur 11 E3 248 195 -53 1.271
HSO3F Fluorosulfonic acid 2 A 1486 1142 -344 1.301
HSO3F Fluorosulfonic acid 3 A 1243 725 -518 1.716
HSO3F Fluorosulfonic acid 4 A 1150 714 -436 1.610
HSO3F Fluorosulfonic acid 5 A 896 612 -284 1.464
HSO3F Fluorosulfonic acid 6 A 823 516 -307 1.595
N2O Nitrous oxide 2 Σ 1285 810 -475 1.586
N2O Nitrous oxide 3 Π 589 407 -182 1.446
S2Cl2 Disulfur dichloride 3 A 202 154 -48 1.309
S2Cl2 Disulfur dichloride 4 A 95 66 -29 1.446
S2Cl2 Disulfur dichloride 6 B 244 193 -51 1.262
SiHCl3 Trichlorosilane 2 A1 499 403 -96 1.237
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.248
SiHCl3 Trichlorosilane 5 E 600 499 -101 1.201
SiHCl3 Trichlorosilane 6 E 176 144 -32 1.223
Cl3PO Phosphoryl chloride 1 A1 1322 857 -465 1.542
Cl3PO Phosphoryl chloride 2 A1 481 381 -100 1.262
Cl3PO Phosphoryl chloride 3 A1 266 200 -66 1.333
Cl3PO Phosphoryl chloride 4 E 590 488 -102 1.210
Cl3PO Phosphoryl chloride 5 E 333 240 -93 1.390
Cl3PO Phosphoryl chloride 6 E 187 144 -43 1.297
PCl5 Phosphorus pentachloride 1 A1' 395 308 -87 1.281
FO Oxygen monofluoride 1 Σ 1053 2 -1051 673.507
PCl5 Phosphorus pentachloride 2 A1' 370 244 -126 1.519
PCl5 Phosphorus pentachloride 3 A2" 465 377 -88 1.233
PCl5 Phosphorus pentachloride 4 A2" 299 233 -66 1.281
PCl5 Phosphorus pentachloride 5 E' 592 476 -116 1.243
C3 carbon trimer 3 Πu 63 335 271 0.189
C3 carbon trimer 3 Πu 63 335 271 0.189
C3 carbon trimer 3 Πu 63 335 271 0.189
C3 carbon trimer 3 Πu 63 335 271 0.189
OClO Chlorine dioxide 1 A1 946 619 -327 1.529
OClO Chlorine dioxide 2 A1 448 256 -192 1.750
OClO Chlorine dioxide 3 B2 1110 796 -314 1.395
GeCl2 Germanium dichloride 1 A1 409 330 -79 1.239
NO2 Nitrogen dioxide 3 B2 1618 1325 -293 1.221
PO2 Phosphorus dioxide 1 A1 1076 781 -295 1.378
PO2 Phosphorus dioxide 2 A1 397 300 -97 1.325
PO2 Phosphorus dioxide 3 B2 1328 803 -524 1.652
CaOH Calcium monohydroxide 2 Σ 353 508 155 0.695
Cu2 Copper dimer 1 Σg 265 176 -88 1.499
S8 Octasulfur 2 A1 218 172 -46 1.265
CP Carbon monophosphide 1 Σ 1240 820 -420 1.512
N3 azide radical 3 Πu 457 374 -83 1.221
S3- Sulfur trimer anion 3 B2 594 -240 -834 -2.480
S3 Sulfur trimer 2 A1 281 204 -77 1.378
S3 Sulfur trimer 3 B2 680 525 -155 1.295
S8 Octasulfur 6 E1 191 155 -36 1.236
GeCl Germanium monochloride 1 Σ 408 311 -97 1.310
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.608
SCl2 Sulfur dichloride 2 A1 208 167 -41 1.246
SCl2 Sulfur dichloride 2 A1 208 167 -41 1.246
SCl2 Sulfur dichloride 2 A1 208 167 -41 1.246
SCl2 Sulfur dichloride 2 A1 208 167 -41 1.246
SiF silicon monofluoride 1 Σ 857 658 -200 1.304
GeS2 Germanium disulfide 1 Σg 475 388 -87 1.225
GeS2 Germanium disulfide 2 Σu 653 504 -149 1.296
MgS magnesium sulfide 1 Σ 529 417 -112 1.268
NS Mononitrogen monosulfide 1 Σ 1219 407 -812 2.995
Li2O dilithium oxide 3 Πu 112 195 83 0.572
MgOH magnesium hydroxide 3 Π 188 403 215 0.466
LiO lithium oxide 1 Σ 815 678 -137 1.202
P4 Phosphorus tetramer 2 E 361 287 -74 1.258
P4 Phosphorus tetramer 3 T2 467 381 -86 1.224
NCl nitrogen monochloride 1 Σ 828 13 -815 64.647
AlS Aluminum sulfide 1 Σ 617 377 -240 1.635
PS phosphorus sulfide 1 Σ 739 339 -400 2.177
N2O4 Dinitrogen tetroxide 3 Ag 265 400 135 0.663
N2O4 Dinitrogen tetroxide 4 Au 82 45 -37 1.816
N2O3 Dinitrogen trioxide 6 A' 241 414 173 0.582
AlF Aluminum monofluoride 1 Σ 802 638 -164 1.257
N2O3 Dinitrogen trioxide 7 A' 205 313 108 0.655
H2CN H2CN 2 A1 1725 1429 -297 1.208
ClNO2 Nitryl chloride 5 B2 1684 1385 -299 1.216
Fe(CO)5 Iron pentacarbonyl 3 A1' 443 346 -97 1.279
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 203 -211 2.038
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 502 -117 1.233
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 268 -161 1.599
BF Boron monofluoride 1 Σ 1402 1124 -278 1.247
Fe(CO)5 Iron pentacarbonyl 11 E' 645 517 -128 1.248
Fe(CO)5 Iron pentacarbonyl 12 E' 543 405 -138 1.340
Fe(CO)5 Iron pentacarbonyl 13 E' 474 351 -124 1.353
Fe(CO)5 Iron pentacarbonyl 14 E' 105 85 -20 1.235
Fe(CO)5 Iron pentacarbonyl 15 E' 74 -35 -110 -2.104
Fe(CO)5 Iron pentacarbonyl 17 E" 375 266 -109 1.412
H2S2 HSSH 4 A 417 315 -103 1.327
SiH- silicon monohydride anion 1 Σ 2175 1592 -583 1.366
SiH- silicon monohydride anion 1 Σ 2175 1592 -583 1.366
SiH- silicon monohydride anion 1 Σ 2175 1592 -583 1.366
SiH- silicon monohydride anion 1 Σ 2175 1592 -583 1.366
SiH3Cl chlorosilane 3 A1 551 436 -115 1.263
F3PO Phosphoryl fluoride 1 A1 1417 998 -419 1.420
F3PO Phosphoryl fluoride 2 A1 873 651 -222 1.341
F3PO Phosphoryl fluoride 3 A1 472 356 -116 1.324
F3PO Phosphoryl fluoride 4 E 991 800 -191 1.239
F3PO Phosphoryl fluoride 5 E 482 334 -148 1.445
F3PO Phosphoryl fluoride 6 E 336 237 -99 1.415
CuF Copper monofluoride 1 Σ 623 494 -128 1.260
AlFCl2 Aluminum dichloride fluoride 2 A1 450 356 -94 1.265
AlFCl2 Aluminum dichloride fluoride 3 A1 150 125 -25 1.202
CuH Copper monohydride 1 Σ 1941 1513 -429 1.283
CuH Copper monohydride 1 Σ 1941 1513 -429 1.283
CuH Copper monohydride 1 Σ 1941 1513 -429 1.283
CuH Copper monohydride 1 Σ 1941 1513 -429 1.283
AlF2Cl Aluminum chloride difluoride 6 B2 200 154 -46 1.298
SiH3F monofluorosilane 3 A1 872 704 -168 1.238
GeF2 Germanium difluoride 1 A1 692 576 -116 1.202
ND3 Ammonia-d3 2 A1 748 430 -318 1.741
SiCl2 Dichlorosilylene 1 A1 522 416 -106 1.255
SiCl2 Dichlorosilylene 2 A1 201 164 -36 1.222
SiCl2 Dichlorosilylene 3 B2 509 411 -98 1.239
AlCl Aluminum monochloride 1 Σ 482 356 -126 1.355
BeF Beryllium monofluoride 1 Σ 1247 1008 -240 1.238
PO Phosphorus monoxide 1 Σ 1233 590 -643 2.090
PO Phosphorus monoxide 1 Σ 1233 590 -643 2.090
PO Phosphorus monoxide 1 Σ 1233 590 -643 2.090
PO Phosphorus monoxide 1 Σ 1233 590 -643 2.090
AlO Aluminum monoxide 1 Σ 979 615 -365 1.593
GeF Germanium monofluoride 1 Σ 666 542 -123 1.228
MgCl magnesium monochloride 1 Σ 462 364 -98 1.268
SCl sulfur monochloride 1 Σ 575 292 -282 1.966
SCl sulfur monochloride 1 Σ 575 292 -282 1.966
SCl sulfur monochloride 1 Σ 575 292 -282 1.966
SCl sulfur monochloride 1 Σ 575 292 -282 1.966
SF5Cl sulfur chloropentafluoride 2 A1 707 552 -155 1.282
SF5Cl sulfur chloropentafluoride 3 A1 602 454 -148 1.327
SF5Cl sulfur chloropentafluoride 4 A1 402 313 -89 1.285
SF5Cl sulfur chloropentafluoride 5 B1 625 334 -291 1.869
SF5Cl sulfur chloropentafluoride 7 B2 505 243 -262 2.075
SF5Cl sulfur chloropentafluoride 9 E 579 394 -185 1.470
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.487
SF5Cl sulfur chloropentafluoride 11 E 397 184 -213 2.159
SF Monosulfur monofluoride 1 Σ 838 682 -156 1.228
SF2 sulfur difluoride 2 A1 355 282 -73 1.260
BeCl beryllium chloride 1 Σ 847 704 -142 1.202
AlF2Cl Aluminum chloride difluoride 3 A1 250 199 -51 1.254
SiCl Clorosilylidyne 1 Σ 536 398 -137 1.345
NBr nitrogen monobromide 1 Σ 692 12 -680 58.065
H3O+ hydronium 2 A1 954 652 -302 1.464
HS2 Thiosulfeno radical 3 A' 596 418 -178 1.426
ClONO2 Chlorine nitrate 1 A' 1737 1421 -315 1.222
ClONO2 Chlorine nitrate 9 A" 124 85 -38 1.450
OBrO OBrO 3 B2 849 683 -166 1.243
AsF Arsenic monofluoride 1 Σ 686 570 -116 1.203
CaCl calcium monochloride 1 Σ 368 278 -89 1.321
BrO Bromine monoxide 1 Σ 726 1 -725 707.000
SCN thiocyanato radical 2 Σ 762 624 -138 1.220
PF phosphorus monofluoride 1 Σ 847 668 -179 1.268
PF+ phosphorus monofluoride cation 1 Σ 1053 783 -270 1.345
CHBr bromomethylene 3 A' 676 561 -115 1.205
H2POH Phosphinous acid 9 A" 375 264 -111 1.422
PCl phosphorus chloride 1 Σ 577 399 -178 1.447
Cl3- trichloride anion 2 Σu 327 237 -90 1.377
SiCl3 trichlorosilyl radical 1 A1 470 378 -92 1.243
SiCl3 trichlorosilyl radical 3 E 582 482 -100 1.207
HNO Nitrosyl hydride 1 A' 2684 3116 433 0.861
HNB hydrogen nitrogen boron 3 Π 433 622 190 0.695
ZnCH3 Zinc monomethyl 6 E 315 587 272 0.536
BBr Boron monobromide 1 Σ 684 559 -125 1.224
BCl boron monochloride 1 Σ 840 662 -178 1.269
SSO Disulfur monoxide 1 A' 1166 852 -315 1.370
SSO Disulfur monoxide 2 A' 679 553 -126 1.227
SSO Disulfur monoxide 3 A' 380 292 -88 1.302
OBrO OBrO 1 A1 799 574 -225 1.392
OBrO OBrO 2 A1 312 221 -91 1.412
NCO isocyanato radical 1 Σ 1921 1536 -385 1.251
NCO isocyanato radical 2 Σ 1267 1014 -252 1.249
AlN Aluminum nitride 1 Σ 747 507 -239 1.472
GeH2 germylene 1 A1 1856 938 -918 1.980
GeH2 germylene 2 A1 916 1724 808 0.531
H2OH2O water dimer 7 A' 143 208 65 0.687
H2OH2O water dimer 8 A' 103 184 81 0.560
H2OH2O water dimer 11 A" 108 184 76 0.586
F3- trifluoride anion 2 Σu 550 29 -521 18.717
Mg2 Magnesium diatomic 1 Σg 51 2 -49 24.966
Al2 Aluminum diatomic 1 Σg 286 234 -52 1.224
ClS2 Sulfur chloride 1 A' 662 416 -246 1.591
NNS Nitrogen sulfide 2 Σ 752 313 -439 2.406
ONONO Nitrosyl nitrite 9 B2 380 661 281 0.575