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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 mPW1PW91/3-21G
Calculated values were scaled by 0.9546.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 545 -112 1.205
CH3CONH2 Acetamide 20 A 259 400 141 0.648
CH3OH Methyl alcohol 12 A" 200 367 167 0.545
CH3OH Methyl alcohol 12 A" 200 369 169 0.542
CH3OH Methyl alcohol 12 A" 200 367 167 0.545
CH3OH Methyl alcohol 12 A" 200 369 169 0.542
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 551 -121 1.219
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 292 -90 1.309
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 246 -62 1.253
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 574 -121 1.211
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 224 -109 1.483
C2H6O2S Dimethyl sulfone 26 B2 771 628 -143 1.227
C2H6O2S Dimethyl sulfone 27 B2 465 309 -156 1.503
C2H6O2S Dimethyl sulfone 7 A1 703 561 -142 1.253
C2H6O2S Dimethyl sulfone 8 A1 496 388 -108 1.279
C2H6O2S Dimethyl sulfone 9 A1 294 233 -61 1.259
C2H6O2S Dimethyl sulfone 13 A2 326 194 -132 1.678
C2H6O2S Dimethyl sulfone 19 B1 396 271 -125 1.464
C2H6O2S Dimethyl sulfone 20 B1 262 166 -96 1.579
HNCO Isocyanic acid 4 A' 777 577 -200 1.346
HNCO Isocyanic acid 5 A' 577 423 -154 1.364
CHONH2 formamide 12 A" 289 498 210 0.579
CH3SCH3 Dimethyl sulfide 7 A1 282 232 -50 1.214
CCl2O Phosgene 2 A1 567 469 -98 1.208
CCl2O Phosgene 5 B2 849 689 -160 1.232
CHF2Cl difluorochloromethane 4 A' 812 675 -137 1.203
CHF2Cl difluorochloromethane 6 A' 413 336 -77 1.227
CBr2F2 Methane, dibromodifluoro- 3 A1 140 300 160 0.467
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.213
CF2Cl2 difluorodichloromethane 3 A1 458 382 -76 1.200
CF2Cl2 difluorodichloromethane 9 B2 446 365 -81 1.220
CF3Cl Methane, chlorotrifluoro- 3 A1 476 386 -90 1.233
C3F8 perfluoropropane 13 A2 276 201 -75 1.374
CH3NO2 Methane, nitro- 11 A" 1583 3073 1490 0.515
CH3COOCH3 methyl acetate 26 A" 136 77 -59 1.777
CH3COOCH3 methyl acetate 27 A" 110 65 -45 1.681
C3H6O 2-Propen-1-ol 22 A 377 299 -79 1.264
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.888
C2H2O2 Ethanedial 7 Au 127 196 69 0.648
CH3OCHO methyl formate 18 A" 130 79 -51 1.652
C4H9N Pyrrolidine 36 A" 65 22 -43 2.915
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.303
C5H8 Cyclopentene 18 A' 254 127 -127 2.003
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.325
C4H6O2 2,3-Butanedione 21 Bg 240 61 -179 3.934
N2H4 Hydrazine 6 A 780 607 -173 1.286
N2H4 Hydrazine 12 B 966 796 -170 1.214
C2H3NO3 Oxamic acid 3 A' 2600 3396 796 0.766
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.289
C2H3NO3 Oxamic acid 17 A" 815 670 -145 1.217
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.416
CH3CCCH3 2-Butyne 6 A2" 2938 1402 -1536 2.095
CH3CCCH3 2-Butyne 7 A2" 1382 1118 -264 1.236
C3H6O Oxetane 7 A1 1018 845 -173 1.204
C2N2 Cyanogen 4 Πg 503 759 256 0.663
C5H12 Propane, 2,2-dimethyl- 12 T1 203 319 116 0.637
C3H6O Oxetane 23 B2 1228 957 -271 1.283
C3O2 Carbon suboxide 7 Πu 61 146 85 0.418
HCNO fulminic acid 5 Π 224 531 306 0.422
Zn(CH3)2 dimethyl zinc 11 E' 134 -101 -235 -1.333
C5H8 1,4-Pentadiene 16 A 137 300 163 0.457
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.309
C6H10 1,5-Hexadiene 14 Ag 351 266 -85 1.322
C6H10 1,5-Hexadiene 29 Bg 264 177 -87 1.488
CH2FCl fluorochloromethane 5 A' 760 623 -137 1.221
CH2FCl fluorochloromethane 6 A' 385 317 -68 1.214
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.501
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.562
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 175 -52 1.295
CH3ONO Methyl nitrite 15 A" 186 130 -56 1.429
CH3SSCH3 Disulfide, dimethyl 10 A 509 420 -89 1.212
CH3SSCH3 Disulfide, dimethyl 11 A 240 189 -51 1.270
CH3SSCH3 Disulfide, dimethyl 13 A 117 74 -43 1.579
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.254
CH2D2 methane-d2 8 B2 2234 3038 804 0.735
CH2D2 methane-d2 6 B1 3013 2247 -766 1.341
C4N2 2-Butynedinitrile 6 Πg 504 910 406 0.554
C4N2 2-Butynedinitrile 8 Πu 472 685 213 0.689
CaO Calcium monoxide 1 Σ 732 543 -189 1.347
GeO2 Germanium dioxide 3 Πu 196 -69 -265 -2.831
LiOH lithium hydroxide 3 Π 257 402 145 0.638
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.655
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.656
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.655
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.656
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.238
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.250
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.238
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.250
CCl2 dichloromethylene 2 A1 335 276 -59 1.215
CCl2 dichloromethylene 3 B2 758 582 -176 1.302
C2H Ethynyl radical 3 Π 372 547 175 0.679
CH3OO methylperoxy radical 12 A" 170 135 -35 1.255
CH3 Methyl radical 2 A2" 606 472 -135 1.285
CH3 Methyl radical 2 A2" 606 472 -135 1.285
CH3 Methyl radical 2 A2" 606 472 -135 1.285
CH3 Methyl radical 2 A2" 606 472 -135 1.285
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 868 -268 1.309
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 144 -120 1.832
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.658
SF6 Sulfur Hexafluoride 4 T1u 616 430 -186 1.433
SF6 Sulfur Hexafluoride 5 T2g 525 361 -164 1.454
SF6 Sulfur Hexafluoride 6 T2u 347 233 -114 1.490
COHCl Formyl chloride 5 A' 457 377 -80 1.214
CH2OH Hydroxymethyl radical 9 A 234 403 169 0.581
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 348 105 0.699
SO2F2 Sulfuryl fluoride 1 A1 1269 1023 -246 1.240
SO2F2 Sulfuryl fluoride 3 A1 544 395 -149 1.379
SO2F2 Sulfuryl fluoride 4 A1 385 260 -125 1.482
SO2F2 Sulfuryl fluoride 5 A2 388 267 -121 1.455
SO2F2 Sulfuryl fluoride 7 B1 539 359 -180 1.503
SO2F2 Sulfuryl fluoride 8 B2 1502 1178 -324 1.275
SO2F2 Sulfuryl fluoride 9 B2 553 384 -169 1.441
OH- hydroxide anion 1 Σ 3738 2681 -1058 1.394
OH Hydroxyl radical 1 Σ 3738 3193 -545 1.171
OH+ hydoxyl cation 1 Σ 3113 2610 -503 1.193
NF2 Difluoroamino radical 2 A1 573 463 -110 1.239
CCl+ carbon monochloride cation 1 Σ 1175 921 -254 1.276
CCl carbon monochloride 1 Σ 877 650 -227 1.350
SiO2 silicon dioxide 3 Πu 273 122 -150 2.230
HCl+ hydrogen chloride cation 1 Σ 2674 2267 -407 1.179
H2SO4 Sulfuric acid 4 A 831 682 -149 1.219
H2SO4 Sulfuric acid 5 A 548 408 -140 1.343
H2SO4 Sulfuric acid 6 A 422 345 -77 1.223
H2SO4 Sulfuric acid 7 A 379 255 -123 1.483
H2SO4 Sulfuric acid 8 A 224 156 -68 1.433
H2SO4 Sulfuric acid 13 B 558 380 -178 1.470
H2SO4 Sulfuric acid 14 B 506 360 -146 1.404
H2SO4 Sulfuric acid 15 B 288 205 -83 1.404
SO2 Sulfur dioxide 1 A1 1151 944 -207 1.220
SO2 Sulfur dioxide 2 A1 518 418 -100 1.239
SO2 Sulfur dioxide 3 B2 1362 1095 -266 1.243
SO3 Sulfur trioxide 1 A1' 1065 833 -232 1.279
SO3 Sulfur trioxide 2 A2" 498 309 -189 1.611
SO3 Sulfur trioxide 3 E' 1391 1100 -291 1.265
SO3 Sulfur trioxide 4 E' 530 392 -138 1.350
SeS- selenium monosulfide anion 1 Σ 469 388 -80 1.207
SeS Selenium monosulfide 1 Σ 556 450 -105 1.233
C2Cl2 dichloroacetylene 4 Πg 333 606 273 0.549
C2Cl2+ dichloroacetylene cation 4 Πg 318 617 300 0.515
HClO4 perchloric acid 2 A' 1307 1088 -219 1.201
HClO4 perchloric acid 3 A' 1180 851 -329 1.387
HClO4 perchloric acid 4 A' 1038 701 -337 1.480
HClO4 perchloric acid 5 A' 711 528 -183 1.348
HClO4 perchloric acid 6 A' 569 341 -228 1.670
HClO4 perchloric acid 7 A' 548 321 -227 1.707
HClO4 perchloric acid 8 A' 405 218 -187 1.861
HClO4 perchloric acid 9 A" 1242 854 -388 1.454
HClO4 perchloric acid 10 A" 576 348 -228 1.654
HClO4 perchloric acid 11 A" 408 243 -165 1.679
HClO4 perchloric acid 12 A" 191 -205 -396 -0.932
SOCl2 thionyl chloride 2 A' 492 376 -116 1.308
SOCl2 thionyl chloride 3 A' 344 242 -102 1.423
SOCl2 thionyl chloride 4 A' 194 114 -80 1.701
SOCl2 thionyl chloride 5 A" 455 368 -87 1.236
SOCl2 thionyl chloride 6 A" 284 204 -80 1.392
PCl3 Phosphorus trichloride 1 A1 504 414 -90 1.216
PCl3 Phosphorus trichloride 2 A1 252 187 -65 1.351
PCl3 Phosphorus trichloride 4 E 198 140 -58 1.411
H2O2 Hydrogen peroxide 4 A 371 63 -308 5.904
ClFO3 Perchloryl fluoride 1 A1 1061 725 -336 1.463
ClFO3 Perchloryl fluoride 2 A1 715 555 -160 1.289
ClFO3 Perchloryl fluoride 3 A1 549 326 -223 1.686
ClFO3 Perchloryl fluoride 4 E 1315 877 -438 1.499
ClFO3 Perchloryl fluoride 5 E 589 348 -241 1.693
ClFO3 Perchloryl fluoride 6 E 405 228 -177 1.774
BF3+ boron trifluoride cation 3 E' 1662 830 -832 2.002
BF3+ boron trifluoride cation 4 E' 411 -222 -633 -1.850
PF5 Phosphorus pentafluoride 4 A2" 575 456 -119 1.260
PF5 Phosphorus pentafluoride 6 E' 533 425 -108 1.255
PF5 Phosphorus pentafluoride 8 E" 520 393 -127 1.323
HF Hydrogen fluoride 1 Σ 4138 3561 -577 1.162
NH3 Ammonia 2 A1 950 693 -257 1.371
MgF2 Magnesium fluoride 3 Πu 165 117 -48 1.408
F2SO Thionyl Fluoride 1 A' 1335 1093 -242 1.222
F2SO Thionyl Fluoride 3 A' 530 398 -132 1.333
F2SO Thionyl Fluoride 4 A' 378 255 -122 1.480
F2SO Thionyl Fluoride 6 A" 393 300 -93 1.309
FOOF Perfluoroperoxide 1 A 1210 957 -253 1.265
FOOF Perfluoroperoxide 4 A 202 162 -40 1.244
FOOF Perfluoroperoxide 5 B 614 937 323 0.656
KF Potassium Fluoride 1 Σ 428 345 -83 1.239
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
O2+ diatomic oxygen cation 1 Σg 1906 1447 -459 1.317
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.209
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.210
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.209
Cl2 Chlorine diatomic 1 Σg 560 463 -97 1.210
NF3 Nitrogen trifluoride 2 A1 647 533 -114 1.214
NF3 Nitrogen trifluoride 4 E 492 394 -98 1.248
BeF2 Beryllium fluoride 3 Πu 343 256 -86 1.336
PF3 Phosphorus trifluoride 2 A1 487 397 -90 1.227
PF3 Phosphorus trifluoride 4 E 344 284 -60 1.212
SF4 Sulfur tetrafluoride 3 A1 532 411 -121 1.293
SF4 Sulfur tetrafluoride 4 A1 228 123 -105 1.848
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.226
BrF5 bromine pentafluoride 9 E 237 172 -65 1.376
ClF3 Chlorine trifluoride 3 A1 328 226 -102 1.453
ClF3 Chlorine trifluoride 4 B1 328 244 -84 1.345
ClF3 Chlorine trifluoride 6 B2 442 298 -144 1.483
BrF3 Bromine trifluoride 3 A1 242 184 -58 1.312
BrF3 Bromine trifluoride 6 B2 350 281 -69 1.246
HSO3F Fluorosulfonic acid 2 A 1486 1208 -278 1.230
HSO3F Fluorosulfonic acid 7 A 562 399 -163 1.409
HSO3F Fluorosulfonic acid 8 A 551 372 -179 1.482
HSO3F Fluorosulfonic acid 9 A 518 360 -158 1.439
HSO3F Fluorosulfonic acid 10 A 409 296 -113 1.383
HSO3F Fluorosulfonic acid 11 A 390 257 -133 1.520
HSO3F Fluorosulfonic acid 12 A 266 192 -74 1.384
FNO Nitrosyl fluoride 1 A' 1844 1509 -335 1.222
BrF5 bromine pentafluoride 3 A1 369 299 -70 1.234
BrF5 bromine pentafluoride 4 B1 312 239 -73 1.308
BrF5 bromine pentafluoride 6 B2 281 167 -114 1.680
BrF5 bromine pentafluoride 8 E 415 313 -102 1.328
SO2Cl2 Sulfuryl chloride 1 A1 1205 931 -274 1.295
SO2Cl2 Sulfuryl chloride 2 A1 577 428 -149 1.347
SO2Cl2 Sulfuryl chloride 3 A1 408 269 -139 1.518
SO2Cl2 Sulfuryl chloride 4 A1 218 120 -98 1.819
SO2Cl2 Sulfuryl chloride 5 A2 282 158 -124 1.787
SO2Cl2 Sulfuryl chloride 6 B1 586 409 -177 1.433
SO2Cl2 Sulfuryl chloride 7 B1 388 237 -151 1.637
SO2Cl2 Sulfuryl chloride 8 B2 1434 1111 -323 1.291
SO2Cl2 Sulfuryl chloride 9 B2 362 216 -146 1.672
OClO Chlorine dioxide 1 A1 946 684 -261 1.382
OClO Chlorine dioxide 2 A1 448 308 -139 1.451
OClO Chlorine dioxide 3 B2 1110 741 -369 1.498
GeCl2 Germanium dichloride 2 A1 160 129 -31 1.244
S2Cl2 Disulfur dichloride 1 A 546 411 -135 1.327
N2O3 Dinitrogen trioxide 9 A" 63 153 90 0.411
S2Cl2 Disulfur dichloride 3 A 202 146 -56 1.383
S2Cl2 Disulfur dichloride 4 A 95 69 -26 1.387
S2Cl2 Disulfur dichloride 6 B 244 175 -69 1.394
SiHCl3 Trichlorosilane 2 A1 499 414 -85 1.205
SiHCl3 Trichlorosilane 3 A1 254 204 -50 1.247
Cl3PO Phosphoryl chloride 2 A1 481 356 -125 1.350
Cl3PO Phosphoryl chloride 3 A1 266 188 -78 1.412
Cl3PO Phosphoryl chloride 4 E 590 440 -150 1.341
Cl3PO Phosphoryl chloride 5 E 333 249 -84 1.337
Cl3PO Phosphoryl chloride 6 E 187 136 -51 1.376
SiCl4 Silane, tetrachloro- 1 A1 424 350 -74 1.212
SiCl4 Silane, tetrachloro- 4 T2 221 182 -39 1.215
PCl5 Phosphorus pentachloride 1 A1' 395 298 -97 1.324
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.497
PCl5 Phosphorus pentachloride 4 A2" 299 220 -79 1.361
PCl5 Phosphorus pentachloride 5 E' 592 454 -138 1.303
PCl5 Phosphorus pentachloride 6 E' 273 194 -79 1.404
PCl5 Phosphorus pentachloride 7 E' 100 57 -43 1.755
PCl5 Phosphorus pentachloride 8 E" 261 189 -72 1.382
O3 Ozone 2 A1 705 563 -142 1.253
HBr hydrogen bromide 1 Σ 2649 2208 -441 1.200
HBr+ hydrogen bromide cation 1 Σ 2442 2012 -429 1.213
N2O4 Dinitrogen tetroxide 9 B2u 265 198 -67 1.341
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.225
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.225
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.225
SCl2 Sulfur dichloride 1 A1 525 429 -96 1.225
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.434
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.434
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.434
SCl2 Sulfur dichloride 2 A1 208 145 -63 1.434
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.265
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.265
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.265
SCl2 Sulfur dichloride 3 B2 535 423 -112 1.265
NO2 Nitrogen dioxide 3 B2 1618 1323 -295 1.223
S8 Octasulfur 1 A1 475 392 -83 1.213
S8 Octasulfur 2 A1 218 160 -58 1.365
S8 Octasulfur 3 B1 411 329 -82 1.249
S8 Octasulfur 4 B2 243 177 -66 1.370
S8 Octasulfur 5 E1 471 390 -81 1.209
S8 Octasulfur 6 E1 191 143 -48 1.332
S8 Octasulfur 8 E2 152 113 -39 1.349
S8 Octasulfur 10 E3 437 362 -75 1.208
S8 Octasulfur 11 E3 248 181 -67 1.368
MgOH magnesium hydroxide 3 Π 188 280 92 0.672
P4 Phosphorus tetramer 2 E 361 296 -65 1.218
P4 Phosphorus tetramer 3 T2 467 376 -91 1.242
Cu2 Copper dimer 1 Σg 265 214 -51 1.237
NCl nitrogen monochloride 1 Σ 828 665 -163 1.245
PS phosphorus sulfide 1 Σ 739 592 -148 1.249
PS+ phosphorus monosulfide cation 1 Σ 845 699 -145 1.208
Li2O dilithium oxide 3 Πu 112 75 -37 1.488
C3 carbon trimer 3 Πu 63 161 98 0.393
C3 carbon trimer 3 Πu 63 160 97 0.396
C3 carbon trimer 3 Πu 63 161 98 0.393
C3 carbon trimer 3 Πu 63 160 97 0.396
PO2 Phosphorus dioxide 3 B2 1328 944 -384 1.407
CaOH Calcium monohydroxide 2 Σ 353 582 229 0.606
CaOH Calcium monohydroxide 3 Π 609 393 -216 1.550
H2S2 HSSH 3 A 515 422 -93 1.221
H2S2 HSSH 4 A 417 326 -92 1.282
SiH3Cl chlorosilane 3 A1 551 454 -97 1.214
F3PO Phosphoryl fluoride 3 A1 472 391 -81 1.208
F3PO Phosphoryl fluoride 5 E 482 368 -114 1.311
F3PO Phosphoryl fluoride 6 E 336 267 -69 1.260
S3- Sulfur trimer anion 3 B2 594 449 -145 1.323
S3 Sulfur trimer 1 A1 581 453 -128 1.282
S3 Sulfur trimer 2 A1 281 195 -86 1.443
S3 Sulfur trimer 3 B2 680 498 -182 1.365
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
P2H4 H2PPH2 7 A 169 123 -46 1.370
SiCl2 Dichlorosilylene 2 A1 201 152 -48 1.316
HOClO Chlorous acid 3 A 978 740 -238 1.322
NH2- amino anion 1 A1 3122 2595 -527 1.203
DF Hydrofluoric acid-d 1 Σ 2998 2582 -416 1.161
NH2- amino anion 3 B2 3190 2635 -555 1.211
NH Imidogen 1 Σ 3283 2850 -433 1.152
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
SiH- silicon monohydride anion 1 Σ 2175 1658 -517 1.312
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1267 -256 1.202
ND3 Ammonia-d3 2 A1 748 529 -219 1.413
SiCl2 Dichlorosilylene 1 A1 522 427 -95 1.222
CaF Calcuium monofluoride 1 Σ 581 476 -105 1.220
SiCl Clorosilylidyne 1 Σ 536 430 -106 1.246
H3O+ hydronium 2 A1 954 477 -477 2.001
SF5Cl sulfur chloropentafluoride 3 A1 602 447 -155 1.348
SF5Cl sulfur chloropentafluoride 4 A1 402 284 -118 1.416
SF5Cl sulfur chloropentafluoride 5 B1 625 337 -288 1.857
SF5Cl sulfur chloropentafluoride 7 B2 505 215 -290 2.343
SF5Cl sulfur chloropentafluoride 9 E 579 396 -183 1.461
SF5Cl sulfur chloropentafluoride 10 E 441 286 -155 1.544
SF5Cl sulfur chloropentafluoride 11 E 397 159 -238 2.493
SF2 sulfur difluoride 2 A1 355 282 -73 1.261
SCl sulfur monochloride 1 Σ 575 451 -123 1.273
SCl sulfur monochloride 1 Σ 575 451 -123 1.273
SCl sulfur monochloride 1 Σ 575 451 -123 1.273
SCl sulfur monochloride 1 Σ 575 451 -123 1.273
FO2 Dioxygen monofluoride 1 A' 1487 1084 -403 1.371
CaCl calcium monochloride 1 Σ 368 296 -72 1.244
PCl phosphorus chloride 1 Σ 577 425 -152 1.358
HS2 Thiosulfeno radical 3 A' 596 448 -148 1.330
ClONO2 Chlorine nitrate 7 A' 273 222 -52 1.233
H2POH Phosphinous acid 9 A" 375 222 -153 1.691
BBr Boron monobromide 1 Σ 684 546 -138 1.252
BCl boron monochloride 1 Σ 840 666 -174 1.262
SSO Disulfur monoxide 1 A' 1166 962 -204 1.213
SSO Disulfur monoxide 2 A' 679 480 -199 1.415
SSO Disulfur monoxide 3 A' 380 275 -105 1.383
S2 Sulfur diatomic 1 Σg 726 554 -171 1.309
ClOO chloroperoxy radical 2 A' 414 292 -121 1.415
ClOO chloroperoxy radical 3 A' 201 130 -72 1.555
GeH2 germylene 1 A1 1856 867 -989 2.140
GeH2 germylene 2 A1 916 1716 800 0.534
SiCl3 trichlorosilyl radical 1 A1 470 382 -88 1.231
H2OH2O water dimer 3 A' 3601 3163 -438 1.138
H2OH2O water dimer 6 A' 311 542 231 0.574
H2OH2O water dimer 7 A' 143 289 146 0.495
H2OH2O water dimer 8 A' 103 208 105 0.494
H2OH2O water dimer 10 A" 523 876 353 0.597
H2OH2O water dimer 11 A" 108 225 117 0.479
ClS2 Sulfur chloride 1 A' 662 480 -182 1.379
ClS2 Sulfur chloride 2 A' 450 368 -82 1.224
ClS2 Sulfur chloride 3 A' 196 156 -40 1.258
ZnCH3 Zinc monomethyl 6 E 315 633 318 0.498
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.234
ONONO Nitrosyl nitrite 9 B2 380 605 225 0.629