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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 QCISD/3-21G
Calculated values were scaled by 0.9692.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 547 -110 1.201
CCl4 Carbon tetrachloride 1 A1 459 375 -84 1.223
CH3OH Methyl alcohol 12 A" 200 363 163 0.550
CH3OH Methyl alcohol 12 A" 200 366 166 0.547
CH3OH Methyl alcohol 12 A" 200 363 163 0.550
CH3OH Methyl alcohol 12 A" 200 366 166 0.547
CH3CONH2 Acetamide 20 A 259 373 114 0.694
C2H6O2S Dimethyl sulfone 27 B2 465 298 -167 1.559
CHCl3 Chloroform 2 A1 680 560 -120 1.215
C2H6O2S Dimethyl sulfone 26 B2 771 609 -162 1.265
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 786 -220 1.279
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 490 -182 1.371
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 284 -98 1.347
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 238 -70 1.292
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 523 -172 1.329
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 214 -119 1.558
C2H6O2S Dimethyl sulfone 6 A1 1013 827 -186 1.225
C2H6O2S Dimethyl sulfone 7 A1 703 536 -167 1.312
C2H6O2S Dimethyl sulfone 8 A1 496 381 -115 1.301
C2H6O2S Dimethyl sulfone 9 A1 294 238 -56 1.237
C2H6O2S Dimethyl sulfone 13 A2 326 196 -130 1.667
C2H6O2S Dimethyl sulfone 19 B1 396 268 -128 1.479
C2H6O2S Dimethyl sulfone 20 B1 262 157 -105 1.666
CH3Cl Methyl chloride 3 A1 732 596 -136 1.228
CH2CHCl Ethene, chloro- 8 A' 720 597 -123 1.205
CH3CCH propyne 10 E 328 273 -55 1.203
CH2Cl2 Methylene chloride 3 A1 717 591 -126 1.212
HNCO Isocyanic acid 4 A' 777 599 -178 1.297
HNCO Isocyanic acid 6 A" 656 545 -112 1.205
CH3SCH3 Dimethyl sulfide 7 A1 282 235 -47 1.201
CCl2O Phosgene 2 A1 567 426 -141 1.331
CCl2O Phosgene 5 B2 849 671 -178 1.265
CCl2O Phosgene 6 B2 440 362 -78 1.214
CH3COCl Acetyl Chloride 9 A' 445 363 -82 1.227
CHF2Cl difluorochloromethane 4 A' 812 671 -141 1.210
CHF2Cl difluorochloromethane 6 A' 413 333 -80 1.241
CHF2Cl difluorochloromethane 9 A" 366 305 -61 1.201
CBr2F2 Methane, dibromodifluoro- 3 A1 140 294 154 0.477
CBrCl3 Methane, bromotrichloro- 2 A1 422 349 -73 1.209
CFCl3 Trichloromonofluoromethane 2 A1 535 420 -115 1.274
CFCl3 Trichloromonofluoromethane 3 A1 350 291 -59 1.202
CF2Cl2 difluorodichloromethane 3 A1 458 369 -89 1.241
CF2Cl2 difluorodichloromethane 7 B1 437 359 -78 1.216
CF2Cl2 difluorodichloromethane 9 B2 446 358 -88 1.247
CF3Cl Methane, chlorotrifluoro- 3 A1 476 378 -98 1.260
C3F8 perfluoropropane 13 A2 276 204 -72 1.352
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CH3COOCH3 methyl acetate 26 A" 136 101 -35 1.341
C3H6O 2-Propen-1-ol 22 A 377 302 -75 1.250
C3H6O 2-Propen-1-ol 24 A 188 90 -98 2.090
CH3OCHO methyl formate 11 A' 767 606 -161 1.266
CH3OCHO methyl formate 17 A" 332 169 -163 1.961
CH3OCHO methyl formate 18 A" 130 30 -100 4.267
C2H2O2 Ethanedial 7 Au 127 190 63 0.667
C5H8 Cyclopentene 18 A' 254 116 -138 2.183
CO2 Carbon dioxide 3 Πu 667 541 -126 1.232
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 4 A1 711 590 -121 1.205
CHClCHCl Ethene, 1,2-dichloro-, (E)- 11 Bu 828 681 -147 1.216
C2H2N4 sym-tetrazine 13 B2u 883 415 -468 2.130
CH2N4 1H-Tetrazole 11 A' 925 703 -222 1.316
C4H4N2 Pyridazine 13 A2 421 351 -70 1.201
COFCl Carbonic chloride fluoride 4 A' 501 403 -98 1.242
COFCl Carbonic chloride fluoride 5 A' 415 341 -74 1.215
C4H6O2 2,3-Butanedione 16 Au 48 72 24 0.664
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.466
C2H4S Thiirane 5 A1 627 518 -109 1.211
Cl2CS Thiophosgene 2 A1 505 399 -106 1.266
Cl2CS Thiophosgene 5 B2 816 664 -152 1.229
C3H6O Oxetane 18 B1 90 67 -22 1.331
C3H6O Oxetane 23 B2 1228 928 -300 1.323
C2H3NO3 Oxamic acid 3 A' 2600 3392 792 0.767
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.262
C2H3NO3 Oxamic acid 16 A" 984 802 -182 1.227
C2H3NO3 Oxamic acid 17 A" 815 633 -182 1.287
C2H3NO3 Oxamic acid 18 A" 745 607 -138 1.228
C2H3NO3 Oxamic acid 21 A" 162 107 -55 1.513
C3H6O Oxetane 7 A1 1018 809 -209 1.259
ClCN chlorocyanogen 2 Σ 744 603 -141 1.233
CH3CCCH3 2-Butyne 16 E" 371 290 -81 1.281
HCNO fulminic acid 3 Σ 1254 930 -324 1.349
HCNO fulminic acid 5 Π 224 458 234 0.489
Zn(CH3)2 dimethyl zinc 11 E' 134 -96 -230 -1.402
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.295
C6H10 1,5-Hexadiene 14 Ag 351 271 -80 1.296
C6H10 1,5-Hexadiene 29 Bg 264 169 -95 1.559
COBr2 Carbonic dibromide 6 B2 512 320 -192 1.598
COBr2 Carbonic dibromide 4 B1 757 478 -279 1.583
CH2FCl fluorochloromethane 6 A' 385 311 -74 1.240
CH2FCl fluorochloromethane 5 A' 760 608 -152 1.250
CH3NO3 Methyl nitrate 16 A" 758 618 -140 1.227
CH3SSCH3 Disulfide, dimethyl 10 A 509 388 -121 1.313
CH3SSCH3 Disulfide, dimethyl 11 A 240 185 -55 1.297
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.595
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.265
CH3ONO Methyl nitrite 9 A' 627 518 -109 1.210
CH3ONO Methyl nitrite 15 A" 186 92 -94 2.031
C6H8 1,4-Cyclohexadiene 19 B1u 108 81 -27 1.340
CH2D2 methane-d2 6 B1 3013 2235 -778 1.348
CH2D2 methane-d2 8 B2 2234 3022 788 0.739
C4H6 Cyclobutene 7 A1 1113 925 -188 1.203
CDCl3 trichloromethane-d 2 A1 659 543 -116 1.213
CDCl3 trichloromethane-d 3 A1 369 306 -63 1.207
LiOH lithium hydroxide 3 Π 257 454 197 0.565
CD3Cl methyl chloride d3 3 A1 701 574 -127 1.222
C4H4 cyclobutadiene 14 B2u 719 597 -122 1.205
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.535
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.534
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.535
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.534
CCl2 dichloromethylene 2 A1 335 250 -85 1.342
CCl2 dichloromethylene 3 B2 758 540 -218 1.403
FCN Cyanogen fluoride 3 Π 451 361 -90 1.250
GeO2 Germanium dioxide 3 Πu 196 -92 -287 -2.126
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.639
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.640
CCl2 dichloromethylene 1 A1 730 542 -188 1.347
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.639
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.640
C2H5 Ethyl radical 9 A' 528 434 -94 1.217
CH3 Methyl radical 2 A2" 606 437 -170 1.388
CH3 Methyl radical 2 A2" 606 437 -170 1.388
CH3 Methyl radical 2 A2" 606 437 -170 1.388
CH3 Methyl radical 2 A2" 606 437 -170 1.388
COHCl Formyl chloride 4 A' 739 593 -146 1.247
COHCl Formyl chloride 5 A' 457 361 -96 1.266
SF6 Sulfur Hexafluoride 4 T1u 616 466 -150 1.321
SF6 Sulfur Hexafluoride 5 T2g 525 394 -131 1.331
SF6 Sulfur Hexafluoride 6 T2u 347 259 -88 1.341
CH2OH Hydroxymethyl radical 9 A 234 422 188 0.554
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 889 -247 1.278
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 129 -135 2.048
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 93 -265 3.854
CS carbon monosulfide 1 Σ 1285 1013 -273 1.269
ClNO Nitrosyl chloride 1 A' 1800 1359 -441 1.325
NF2 Difluoroamino radical 2 A1 573 441 -132 1.299
CCl carbon monochloride 1 Σ 877 575 -302 1.526
SO2F2 Sulfuryl fluoride 1 A1 1269 992 -277 1.279
SO2F2 Sulfuryl fluoride 3 A1 544 397 -147 1.371
SO2F2 Sulfuryl fluoride 4 A1 385 278 -107 1.383
SO2F2 Sulfuryl fluoride 5 A2 388 277 -111 1.401
SO2F2 Sulfuryl fluoride 7 B1 539 353 -186 1.526
SO2F2 Sulfuryl fluoride 8 B2 1502 1118 -384 1.343
SO2F2 Sulfuryl fluoride 9 B2 553 394 -159 1.405
H2CCCCH2 Butatriene 16 B3g 330 261 -69 1.263
CCl+ carbon monochloride cation 1 Σ 1175 621 -554 1.892
SiH2Cl2 dichlorosilane 3 A1 527 424 -103 1.244
SiH2Cl2 dichlorosilane 9 B2 590 481 -109 1.226
CH3CO Acetyl radical 3 A' 1875 1506 -369 1.245
OH- hydroxide anion 1 Σ 3738 2517 -1222 1.485
OH Hydroxyl radical 1 Σ 3738 3123 -615 1.197
OH+ hydoxyl cation 1 Σ 3113 2647 -466 1.176
H2CCCCH2 Butatriene 10 B2g 544 300 -244 1.814
HCl Hydrogen chloride 1 Σ 2991 2499 -491 1.197
HF Hydrogen fluoride 1 Σ 4138 3567 -571 1.160
SO2 Sulfur dioxide 1 A1 1151 832 -319 1.384
SO2 Sulfur dioxide 2 A1 518 398 -120 1.300
SO2 Sulfur dioxide 3 B2 1362 895 -467 1.522
SO3 Sulfur trioxide 1 A1' 1065 759 -306 1.402
SO3 Sulfur trioxide 2 A2" 498 277 -221 1.795
SO3 Sulfur trioxide 3 E' 1391 965 -426 1.441
SO3 Sulfur trioxide 4 E' 530 379 -151 1.400
SeS- selenium monosulfide anion 1 Σ 469 360 -109 1.303
SeS Selenium monosulfide 1 Σ 556 342 -213 1.624
CCl3 Trichloromethyl radical 3 E 898 735 -163 1.222
BF3+ boron trifluoride cation 3 E' 1662 461 -1201 3.606
BF3+ boron trifluoride cation 4 E' 411 -1511 -1922 -0.272
HCl+ hydrogen chloride cation 1 Σ 2674 2189 -485 1.222
KH Potassium hydride 1 Σ 984 813 -171 1.210
C2Cl2 dichloroacetylene 4 Πg 333 569 236 0.585
C2Cl2+ dichloroacetylene cation 4 Πg 318 564 246 0.564
C2Cl2+ dichloroacetylene cation 5 Πu 233 189 -44 1.231
HClO4 perchloric acid 2 A' 1307 1027 -280 1.272
HClO4 perchloric acid 3 A' 1180 768 -412 1.537
HClO4 perchloric acid 4 A' 1038 637 -401 1.630
HClO4 perchloric acid 5 A' 711 377 -334 1.884
HClO4 perchloric acid 6 A' 569 305 -264 1.867
HClO4 perchloric acid 7 A' 548 258 -290 2.126
HClO4 perchloric acid 8 A' 405 179 -226 2.257
HClO4 perchloric acid 9 A" 1242 775 -467 1.602
HClO4 perchloric acid 10 A" 576 308 -268 1.868
HClO4 perchloric acid 11 A" 408 207 -201 1.966
HClO4 perchloric acid 12 A" 191 -234 -425 -0.818
ClFO3 Perchloryl fluoride 1 A1 1061 658 -403 1.611
ClFO3 Perchloryl fluoride 2 A1 715 461 -254 1.550
ClFO3 Perchloryl fluoride 3 A1 549 285 -264 1.929
ClFO3 Perchloryl fluoride 4 E 1315 792 -523 1.661
ClFO3 Perchloryl fluoride 5 E 589 314 -275 1.875
ClFO3 Perchloryl fluoride 6 E 405 210 -195 1.928
SiO2 silicon dioxide 3 Πu 273 66 -207 4.152
O2 Oxygen diatomic 1 Σg 1580 1281 -299 1.234
O2+ diatomic oxygen cation 1 Σg 1906 1220 -686 1.562
O2+ diatomic oxygen cation 1 Σg 1906 1220 -686 1.562
O2+ diatomic oxygen cation 1 Σg 1906 1220 -686 1.562
O2+ diatomic oxygen cation 1 Σg 1906 1220 -686 1.562
Cl2 Chlorine diatomic 1 Σg 560 397 -163 1.411
Cl2 Chlorine diatomic 1 Σg 560 397 -163 1.412
Cl2 Chlorine diatomic 1 Σg 560 397 -163 1.411
Cl2 Chlorine diatomic 1 Σg 560 397 -163 1.412
HNO2 Nitrous acid 2 A' 1700 1361 -339 1.249
H2SO4 Sulfuric acid 4 A 831 666 -166 1.249
H2SO4 Sulfuric acid 5 A 548 409 -139 1.340
H2SO4 Sulfuric acid 6 A 422 351 -70 1.201
H2SO4 Sulfuric acid 7 A 379 263 -116 1.442
H2SO4 Sulfuric acid 8 A 224 159 -65 1.407
H2SO4 Sulfuric acid 13 B 558 388 -170 1.440
H2SO4 Sulfuric acid 14 B 506 360 -146 1.404
H2SO4 Sulfuric acid 15 B 288 192 -96 1.499
HNO3 Nitric acid 4 A' 1325 1064 -261 1.246
HN3 hydrogen azide 4 A' 1151 929 -222 1.239
HN3 hydrogen azide 6 A" 607 495 -112 1.226
HSO3F Fluorosulfonic acid 2 A 1486 1198 -288 1.240
HSO3F Fluorosulfonic acid 6 A 823 683 -140 1.204
HSO3F Fluorosulfonic acid 7 A 562 402 -160 1.399
HSO3F Fluorosulfonic acid 8 A 551 377 -174 1.461
HSO3F Fluorosulfonic acid 9 A 518 358 -160 1.445
HSO3F Fluorosulfonic acid 10 A 409 307 -102 1.333
HSO3F Fluorosulfonic acid 11 A 390 266 -124 1.464
HSO3F Fluorosulfonic acid 12 A 266 206 -60 1.294
F2O Difluorine monoxide 2 A1 461 361 -100 1.278
HNO3 Nitric acid 7 A' 579 466 -113 1.244
HNO3 Nitric acid 8 A" 762 614 -148 1.242
PCl3 Phosphorus trichloride 1 A1 504 377 -127 1.335
PCl3 Phosphorus trichloride 2 A1 252 176 -76 1.431
PCl3 Phosphorus trichloride 3 E 482 387 -95 1.246
PCl3 Phosphorus trichloride 4 E 198 134 -64 1.479
NF3 Nitrogen trifluoride 2 A1 647 511 -136 1.265
NF3 Nitrogen trifluoride 4 E 492 383 -109 1.284
ClF Chlorine monofluoride 1 Σ 783 633 -150 1.238
SF4 Sulfur tetrafluoride 3 A1 532 443 -89 1.202
SF4 Sulfur tetrafluoride 4 A1 228 130 -98 1.751
HOCl hypochlorous acid 3 A' 724 598 -126 1.211
BeF2 Beryllium fluoride 3 Πu 343 261 -81 1.310
BrF3 Bromine trifluoride 1 A1 675 552 -123 1.222
N2O Nitrous oxide 3 Π 589 443 -146 1.329
MgF2 Magnesium fluoride 3 Πu 165 129 -36 1.279
KF Potassium Fluoride 1 Σ 428 340 -88 1.258
FNO Nitrosyl fluoride 1 A' 1844 1341 -503 1.375
F2SO Thionyl Fluoride 1 A' 1335 998 -337 1.338
F2SO Thionyl Fluoride 3 A' 530 399 -131 1.329
F2SO Thionyl Fluoride 4 A' 378 271 -106 1.392
F2SO Thionyl Fluoride 6 A" 393 299 -93 1.311
FOOF Perfluoroperoxide 1 A 1210 854 -356 1.417
FOOF Perfluoroperoxide 4 A 202 136 -66 1.481
BrF5 bromine pentafluoride 9 E 237 187 -50 1.266
IBr Iodine monobromide 1 Σ 269 208 -61 1.291
ClF3 Chlorine trifluoride 1 A1 752 522 -230 1.440
HBr+ hydrogen bromide cation 1 Σ 2442 1948 -494 1.253
ClF3 Chlorine trifluoride 2 A1 529 347 -182 1.526
ClF3 Chlorine trifluoride 3 A1 328 209 -119 1.572
ClF3 Chlorine trifluoride 4 B1 328 224 -104 1.465
ClF3 Chlorine trifluoride 6 B2 442 280 -162 1.577
ICl Iodine monochloride 1 Σ 384 293 -91 1.311
Cl2O Dichlorine monoxide 1 A1 639 531 -108 1.203
Cl2O Dichlorine monoxide 2 A1 296 239 -57 1.240
SO2Cl2 Sulfuryl chloride 1 A1 1205 775 -430 1.554
SO2Cl2 Sulfuryl chloride 2 A1 577 398 -179 1.448
SO2Cl2 Sulfuryl chloride 3 A1 408 238 -170 1.711
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.062
SO2Cl2 Sulfuryl chloride 5 A2 282 145 -137 1.938
SO2Cl2 Sulfuryl chloride 6 B1 586 394 -192 1.488
SO2Cl2 Sulfuryl chloride 7 B1 388 210 -178 1.846
SO2Cl2 Sulfuryl chloride 8 B2 1434 901 -533 1.591
SO2Cl2 Sulfuryl chloride 9 B2 362 195 -167 1.859
N2O Nitrous oxide 2 Σ 1285 941 -344 1.365
SiHCl3 Trichlorosilane 2 A1 499 401 -98 1.245
SiHCl3 Trichlorosilane 3 A1 254 206 -48 1.230
FNO3 Fluorine nitrate 1 A' 1759 1293 -466 1.361
FNO3 Fluorine nitrate 2 A' 1301 1057 -244 1.231
FNO3 Fluorine nitrate 8 A" 709 574 -135 1.235
FNO3 Fluorine nitrate 9 A" 152 108 -44 1.405
BrF5 bromine pentafluoride 4 B1 312 253 -59 1.234
BrF5 bromine pentafluoride 6 B2 281 200 -81 1.403
PCl5 Phosphorus pentachloride 5 E' 592 422 -170 1.403
PCl5 Phosphorus pentachloride 6 E' 273 183 -90 1.494
PCl5 Phosphorus pentachloride 7 E' 100 51 -49 1.943
PCl5 Phosphorus pentachloride 8 E" 261 178 -83 1.464
HBr hydrogen bromide 1 Σ 2649 2154 -495 1.230
MgS magnesium sulfide 1 Σ 529 439 -90 1.205
GeCl2 Germanium dichloride 2 A1 160 131 -29 1.226
NO- nitric oxide anion 1 Σ 1363 1010 -353 1.349
NO Nitric oxide 1 Σ 1904 1449 -455 1.314
NO+ nitric oxide cation 1 Σ 2377 1965 -412 1.210
NO2 Nitrogen dioxide 1 A1 1318 986 -332 1.337
NO2 Nitrogen dioxide 3 B2 1618 665 -953 2.435
S2Cl2 Disulfur dichloride 1 A 546 371 -175 1.472
S2Cl2 Disulfur dichloride 2 A 466 357 -109 1.307
S2Cl2 Disulfur dichloride 3 A 202 131 -71 1.543
S2Cl2 Disulfur dichloride 4 A 95 60 -35 1.589
S2Cl2 Disulfur dichloride 5 B 461 374 -87 1.233
S2Cl2 Disulfur dichloride 6 B 244 159 -85 1.530
NCl3 nitrogen trichloride 2 A1 349 270 -79 1.293
P2 Phosphorus diatomic 1 Σg 781 611 -170 1.277
P2 Phosphorus diatomic 1 Σg 781 611 -170 1.277
P2 Phosphorus diatomic 1 Σg 781 611 -170 1.277
P2 Phosphorus diatomic 1 Σg 781 611 -170 1.277
NCl3 nitrogen trichloride 4 E 257 200 -57 1.284
Cl3PO Phosphoryl chloride 1 A1 1322 1050 -272 1.259
P4 Phosphorus tetramer 3 T2 467 342 -125 1.365
Cl3PO Phosphoryl chloride 2 A1 481 330 -151 1.457
Cl3PO Phosphoryl chloride 3 A1 266 182 -84 1.464
Cl3PO Phosphoryl chloride 4 E 590 422 -168 1.398
Cl3PO Phosphoryl chloride 5 E 333 237 -96 1.404
Cl3PO Phosphoryl chloride 6 E 187 131 -56 1.431
AlS Aluminum sulfide 1 Σ 617 508 -109 1.215
SiCl4 Silane, tetrachloro- 1 A1 424 337 -87 1.259
PS+ phosphorus monosulfide cation 1 Σ 845 564 -281 1.498
SiS silicon monosulfide 1 Σ 750 573 -177 1.309
PCl5 Phosphorus pentachloride 1 A1' 395 266 -129 1.482
PCl5 Phosphorus pentachloride 2 A1' 370 237 -133 1.559
PCl5 Phosphorus pentachloride 3 A2" 465 376 -89 1.238
PCl5 Phosphorus pentachloride 4 A2" 299 208 -91 1.440
N2O3 Dinitrogen trioxide 9 A" 63 146 83 0.431
SCl2 Sulfur dichloride 1 A1 525 379 -146 1.385
SCl2 Sulfur dichloride 1 A1 525 379 -146 1.385
S3 Sulfur trimer 2 A1 281 167 -114 1.681
S3 Sulfur trimer 3 B2 680 180 -500 3.775
SCl2 Sulfur dichloride 1 A1 525 379 -146 1.385
SCl2 Sulfur dichloride 1 A1 525 379 -146 1.385
SCl2 Sulfur dichloride 2 A1 208 133 -75 1.565
SCl2 Sulfur dichloride 2 A1 208 133 -75 1.565
SCl2 Sulfur dichloride 2 A1 208 133 -75 1.565
SCl2 Sulfur dichloride 2 A1 208 133 -75 1.565
SCl2 Sulfur dichloride 3 B2 535 392 -143 1.364
SCl2 Sulfur dichloride 3 B2 535 392 -143 1.364
SCl2 Sulfur dichloride 3 B2 535 392 -143 1.364
SCl2 Sulfur dichloride 3 B2 535 392 -143 1.364
GeS2 Germanium disulfide 1 Σg 475 388 -87 1.224
GeS2 Germanium disulfide 2 Σu 653 533 -120 1.226
NS Mononitrogen monosulfide 1 Σ 1219 917 -301 1.329
NS+ nitrogen sulfide cation 1 Σ 1415 1106 -309 1.279
Li2O dilithium oxide 3 Πu 112 53 -58 2.097
C3 carbon trimer 3 Πu 63 -177 -241 -0.358
H2S2 HSSH 3 A 515 382 -133 1.348
H2S2 HSSH 4 A 417 299 -118 1.396
SiH3Cl chlorosilane 3 A1 551 434 -117 1.269
F3PO Phosphoryl fluoride 5 E 482 376 -106 1.281
S8 Octasulfur 1 A1 475 352 -123 1.350
S8 Octasulfur 2 A1 218 144 -74 1.509
S8 Octasulfur 3 B1 411 335 -76 1.229
S8 Octasulfur 4 B2 243 166 -77 1.461
S8 Octasulfur 5 E1 471 352 -119 1.336
S8 Octasulfur 6 E1 191 130 -61 1.473
S8 Octasulfur 7 E2 475 367 -108 1.293
S8 Octasulfur 8 E2 152 106 -46 1.440
MgOH magnesium hydroxide 3 Π 188 305 117 0.617
S8 Octasulfur 9 E2 56 42 -14 1.324
S8 Octasulfur 10 E3 437 353 -84 1.239
PO2 Phosphorus dioxide 1 A1 1076 819 -257 1.314
PO2 Phosphorus dioxide 3 B2 1328 695 -632 1.910
CaOH Calcium monohydroxide 2 Σ 353 599 246 0.589
CaOH Calcium monohydroxide 3 Π 609 399 -210 1.528
S8 Octasulfur 11 E3 248 165 -83 1.501
P4 Phosphorus tetramer 1 A1 601 462 -138 1.300
P4 Phosphorus tetramer 2 E 361 269 -92 1.340
Se2 Selenium diatomic 1 Σg 385 305 -80 1.263
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.411
NCl nitrogen monochloride 1 Σ 828 580 -248 1.428
N2O3 Dinitrogen trioxide 1 A' 1832 1326 -506 1.382
N2O3 Dinitrogen trioxide 2 A' 1652 1245 -407 1.327
N2O3 Dinitrogen trioxide 3 A' 1305 1047 -258 1.246
AsP Arsenic monophosphide 1 Σ 604 480 -124 1.258
PS phosphorus sulfide 1 Σ 739 502 -237 1.472
DOCl Hypochlorous acid-d 3 A' 723 595 -128 1.216
S3 Sulfur trimer 1 A1 581 398 -183 1.458
SeO Selenium monoxide 1 Σ 915 630 -285 1.453
NH Imidogen 1 Σ 3283 2747 -535 1.195
ClNO2 Nitryl chloride 1 A1 1267 1023 -244 1.238
ClNO2 Nitryl chloride 4 B1 652 528 -124 1.235
ClNO2 Nitryl chloride 5 B2 1684 1223 -461 1.377
ClNO2 Nitryl chloride 6 B2 408 319 -89 1.281
P2H4 H2PPH2 6 A 437 339 -98 1.289
P2H4 H2PPH2 7 A 169 103 -66 1.636
CuH Copper monohydride 1 Σ 1941 1471 -470 1.320
CuH Copper monohydride 1 Σ 1941 1471 -470 1.320
CuH Copper monohydride 1 Σ 1941 1471 -470 1.320
CuH Copper monohydride 1 Σ 1941 1471 -470 1.320
HPO HPO 2 A' 1188 975 -213 1.218
SO Sulfur monoxide 1 Σ 1151 678 -473 1.698
SO Sulfur monoxide 1 Σ 1151 678 -473 1.698
SO Sulfur monoxide 1 Σ 1151 678 -473 1.698
SO Sulfur monoxide 1 Σ 1151 678 -473 1.698
SiCl2 Dichlorosilylene 1 A1 522 404 -118 1.291
SH Mercapto radical 1 Σ 2696 2247 -449 1.200
SiCl2 Dichlorosilylene 2 A1 201 151 -49 1.326
SiCl2 Dichlorosilylene 3 B2 509 405 -104 1.257
DO Hydroxyl-d 1 Σ 2720 2274 -447 1.196
AlCl Aluminum monochloride 1 Σ 482 399 -82 1.206
SiCl Clorosilylidyne 1 Σ 536 403 -132 1.328
NF nitrogen fluoride 1 Σ 1141 941 -201 1.213
HNO Nitrosyl hydride 3 A' 1501 1191 -310 1.261
S3- Sulfur trimer anion 3 B2 594 426 -168 1.396
NH2- amino anion 3 B2 3190 2534 -656 1.259
SiH- silicon monohydride anion 1 Σ 2175 1618 -557 1.345
SiH- silicon monohydride anion 1 Σ 2175 1617 -558 1.345
SiH- silicon monohydride anion 1 Σ 2175 1618 -557 1.345
SiH- silicon monohydride anion 1 Σ 2175 1617 -558 1.345
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1158 -365 1.315
SF5Cl sulfur chloropentafluoride 3 A1 602 472 -130 1.276
SF5Cl sulfur chloropentafluoride 4 A1 402 277 -125 1.451
SF5Cl sulfur chloropentafluoride 5 B1 625 363 -262 1.720
SF5Cl sulfur chloropentafluoride 7 B2 505 228 -277 2.212
ClO Monochlorine monoxide 1 Σ 854 640 -213 1.333
ClO Monochlorine monoxide 1 Σ 854 640 -213 1.333
ClO Monochlorine monoxide 1 Σ 854 640 -213 1.333
ClO Monochlorine monoxide 1 Σ 854 640 -213 1.333
SCl sulfur monochloride 1 Σ 575 413 -162 1.391
SCl sulfur monochloride 1 Σ 575 413 -162 1.391
SCl sulfur monochloride 1 Σ 575 413 -162 1.391
SCl sulfur monochloride 1 Σ 575 413 -162 1.391
SF5Cl sulfur chloropentafluoride 9 E 579 426 -153 1.360
SF5Cl sulfur chloropentafluoride 10 E 441 304 -137 1.450
SF5Cl sulfur chloropentafluoride 11 E 397 164 -233 2.418
SF2 sulfur difluoride 2 A1 355 290 -65 1.223
CaF Calcuium monofluoride 1 Σ 581 468 -113 1.241
SO+ sulfur monoxide cation 1 Σ 1360 1029 -331 1.322
BrCl Bromine monochloride 1 Σ 444 337 -107 1.317
PCl phosphorus chloride 1 Σ 577 380 -197 1.517
AlH+ aluminum monohydride cation 1 Σ 1620 1328 -292 1.220
NBr nitrogen monobromide 1 Σ 692 534 -157 1.294
H3O+ hydronium 2 A1 954 275 -680 3.475
DF Hydrofluoric acid-d 1 Σ 2998 2586 -412 1.159
NH2- amino anion 1 A1 3122 2498 -623 1.250
HS2 Thiosulfeno radical 1 A' 2688 2251 -437 1.194
HS2 Thiosulfeno radical 3 A' 596 391 -205 1.524
ClONO2 Chlorine nitrate 1 A' 1737 1266 -471 1.372
ClONO2 Chlorine nitrate 2 A' 1293 1041 -252 1.242
BCl boron monochloride 1 Σ 840 603 -237 1.392
ClONO2 Chlorine nitrate 7 A' 273 222 -51 1.231
ClONO2 Chlorine nitrate 8 A" 711 580 -131 1.225
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.367
S2 Sulfur diatomic 1 Σg 726 507 -219 1.432
CaCl calcium monochloride 1 Σ 368 297 -71 1.238
N2H2 trans-diazine 3 Ag 1529 1251 -278 1.222
BrO Bromine monoxide 1 Σ 726 576 -150 1.259
SCN thiocyanato radical 2 Σ 762 620 -142 1.230
H2OH2O water dimer 12 A" 88 132 44 0.668
CSe Carbon monoselenide 1 Σ 1035 818 -217 1.265
CHBr bromomethylene 3 A' 676 539 -138 1.256
SiCl3 trichlorosilyl radical 1 A1 470 367 -103 1.281
SiCl3 trichlorosilyl radical 3 E 582 473 -109 1.230
PO Phosphorus monoxide 1 Σ 1233 1018 -215 1.211
PO Phosphorus monoxide 1 Σ 1233 1018 -215 1.211
PO Phosphorus monoxide 1 Σ 1233 1018 -215 1.211
PO Phosphorus monoxide 1 Σ 1233 1018 -215 1.211
PO+ phosphorus monoxide cation 1 Σ 1405 1125 -280 1.249
CaH Calcium monohydride 1 Σ 1298 1051 -248 1.236
CaH Calcium monohydride 1 Σ 1298 1051 -248 1.236
CaH Calcium monohydride 1 Σ 1298 1051 -248 1.236
CaH Calcium monohydride 1 Σ 1298 1051 -248 1.236
BBr Boron monobromide 1 Σ 684 502 -183 1.364
SSO Disulfur monoxide 1 A' 1166 919 -248 1.270
SSO Disulfur monoxide 2 A' 679 524 -155 1.295
SSO Disulfur monoxide 3 A' 380 227 -153 1.677
OBrO OBrO 1 A1 799 485 -314 1.648
OBrO OBrO 2 A1 312 207 -105 1.506
OBrO OBrO 3 B2 849 512 -336 1.657
BrOBr Bromine oxide 1 A1 533 443 -90 1.202
GeH2 germylene 1 A1 1856 850 -1006 2.183
GeH2 germylene 2 A1 916 1701 785 0.539
H2OH2O water dimer 6 A' 311 503 192 0.618
H2OH2O water dimer 7 A' 143 265 122 0.539
H2OH2O water dimer 8 A' 103 209 106 0.492
H2OH2O water dimer 10 A" 523 797 274 0.656
H2OH2O water dimer 11 A" 108 217 109 0.497
H2POH Phosphinous acid 9 A" 375 201 -174 1.864
H3+ hydrogen trimer cation 1 A1' 3178 3580 402 0.888
Mg2 Magnesium diatomic 1 Σg 51 284 233 0.180
Mg2 Magnesium diatomic 1 Σg 51 284 233 0.180
Mg2 Magnesium diatomic 1 Σg 51 284 233 0.180
Mg2 Magnesium diatomic 1 Σg 51 284 233 0.180
NNS Nitrogen sulfide 2 Σ 752 575 -177 1.307
BrONO Bromine nitrite 1 A' 1723 1324 -399 1.301
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.517
ONONO Nitrosyl nitrite 1 A1 1740 1343 -397 1.296
ONONO Nitrosyl nitrite 6 B1 140 104 -36 1.353
ONONO Nitrosyl nitrite 7 B2 1697 1286 -412 1.320
ONONO Nitrosyl nitrite 9 B2 380 579 199 0.656