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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 PBEPBE/3-21G
Calculated values were scaled by 0.9909.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.690
CH3COOH Acetic acid 11 A' 657 537 -120 1.223
CH3COOH Acetic acid 18 A" 93 77 -16 1.202
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 507 -165 1.327
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 294 -88 1.300
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 241 -67 1.278
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 516 -179 1.346
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.458
CH3OH Methyl alcohol 12 A" 200 390 190 0.513
CH3OH Methyl alcohol 12 A" 200 394 194 0.507
CH3OH Methyl alcohol 12 A" 200 390 190 0.513
CH3OH Methyl alcohol 12 A" 200 394 194 0.507
C2H6O2S Dimethyl sulfone 13 A2 326 186 -140 1.756
C2H6O2S Dimethyl sulfone 19 B1 396 263 -133 1.508
C2H6O2S Dimethyl sulfone 20 B1 262 162 -100 1.617
C2H6O2S Dimethyl sulfone 26 B2 771 577 -194 1.336
C2H6O2S Dimethyl sulfone 27 B2 465 296 -169 1.571
CH3CONH2 Acetamide 20 A 259 399 140 0.649
C2H6O2S Dimethyl sulfone 7 A1 703 521 -182 1.348
C2H6O2S Dimethyl sulfone 8 A1 496 382 -114 1.298
C2H6O2S Dimethyl sulfone 9 A1 294 227 -67 1.294
HCN+ hydrogen cyanide cation 3 Π 760 1448 688 0.525
CHONH2 formamide 12 A" 289 474 185 0.609
HNCO Isocyanic acid 4 A' 777 593 -184 1.311
CH3SCH3 Dimethyl sulfide 7 A1 282 232 -50 1.218
CH3COCl Acetyl Chloride 9 A' 445 366 -79 1.215
CCl2O Phosgene 2 A1 567 466 -101 1.217
CCl2O Phosgene 5 B2 849 665 -184 1.277
CCl2O Phosgene 6 B2 440 366 -74 1.203
CHF2Cl difluorochloromethane 4 A' 812 656 -156 1.237
CHF2Cl difluorochloromethane 6 A' 413 325 -88 1.270
CHF2Cl difluorochloromethane 9 A" 366 296 -70 1.236
CF2Cl2 difluorodichloromethane 7 B1 437 357 -80 1.224
CF2Cl2 difluorodichloromethane 9 B2 446 360 -86 1.239
CBr2F2 Methane, dibromodifluoro- 3 A1 140 296 156 0.473
CFCl3 Trichloromonofluoromethane 2 A1 535 441 -94 1.213
CFCl3 Trichloromonofluoromethane 4 E 847 699 -148 1.212
CF2Cl2 difluorodichloromethane 3 A1 458 372 -86 1.231
CF2Cl2 difluorodichloromethane 5 A2 322 266 -56 1.210
CF2Cl2 difluorodichloromethane 6 B1 902 724 -178 1.245
CF3Cl Methane, chlorotrifluoro- 3 A1 476 369 -107 1.290
CF3Cl Methane, chlorotrifluoro- 6 E 350 287 -63 1.220
C3F8 perfluoropropane 13 A2 276 199 -77 1.388
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.213
C3H6O 2-Propen-1-ol 22 A 377 298 -79 1.264
C3H6O 2-Propen-1-ol 24 A 188 104 -85 1.817
C2H2O2 Ethanedial 7 Au 127 194 67 0.656
CH3OCHO methyl formate 18 A" 130 37 -93 3.509
C4H8O2 1,4-Dioxane 19 Au 288 223 -65 1.290
CH3CH2CHO Propanal 24 A" 135 106 -29 1.271
C5H8 Cyclopentene 18 A' 254 126 -128 2.015
C2H4O3 trioxolane124 21 B 193 151 -42 1.275
CH2N4 1H-Tetrazole 10 A' 969 794 -175 1.220
CH2N4 1H-Tetrazole 11 A' 925 723 -202 1.279
C2H2N4 sym-tetrazine 13 B2u 883 693 -190 1.275
C2H2N4 sym-tetrazine 18 B3u 254 43 -211 5.907
C4H4N2 Pyridazine 13 A2 421 338 -83 1.246
C2H2N4 sym-tetrazine 5 Au 335 250 -85 1.338
N2H4 Hydrazine 6 A 780 593 -187 1.316
C4H6O2 2,3-Butanedione 16 Au 48 -45 -93 -1.061
C4H6O2 2,3-Butanedione 21 Bg 240 -28 -268 -8.689
COFCl Carbonic chloride fluoride 4 A' 501 408 -93 1.228
C2N2 Cyanogen 4 Πg 503 781 278 0.644
C3H6O Oxetane 23 B2 1228 947 -281 1.296
C3H6O Oxetane 7 A1 1018 834 -184 1.221
C2H3NO3 Oxamic acid 21 A" 162 117 -45 1.382
C2H3NO3 Oxamic acid 17 A" 815 667 -148 1.222
C2H3NO3 Oxamic acid 16 A" 984 820 -164 1.201
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.311
C2H3NO3 Oxamic acid 3 A' 2600 3311 711 0.785
C5H12 Propane, 2,2-dimethyl- 12 T1 203 331 128 0.613
Cl2CS Thiophosgene 5 B2 816 654 -162 1.248
C3O2 Carbon suboxide 7 Πu 61 152 91 0.402
HCNO fulminic acid 5 Π 224 509 285 0.441
Zn(CH3)2 dimethyl zinc 11 E' 134 -121 -255 -1.105
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.291
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.339
C6H10 1,5-Hexadiene 29 Bg 264 176 -88 1.498
CH2FCl fluorochloromethane 5 A' 760 604 -156 1.259
CH2FCl fluorochloromethane 6 A' 385 311 -74 1.239
COBr2 Carbonic dibromide 4 B1 757 502 -255 1.509
COBr2 Carbonic dibromide 6 B2 512 320 -192 1.599
CH3NO3 Methyl nitrate 16 A" 758 628 -130 1.207
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 174 -53 1.306
CH3ONO Methyl nitrite 15 A" 186 127 -59 1.461
CH3SSCH3 Disulfide, dimethyl 10 A 509 413 -96 1.234
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.288
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.620
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.255
CH2D2 methane-d2 6 B1 3013 2269 -744 1.328
CH2D2 methane-d2 8 B2 2234 3068 834 0.728
CaO Calcium monoxide 1 Σ 732 545 -187 1.343
GeO2 Germanium dioxide 3 Πu 196 -67 -263 -2.911
C4N2 2-Butynedinitrile 6 Πg 504 937 433 0.538
C4N2 2-Butynedinitrile 8 Πu 472 709 237 0.665
LiOH lithium hydroxide 3 Π 257 393 136 0.653
NaOH sodium hydroxide 3 Π 300 67 -233 4.467
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.651
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.341
CH3OCH2CN Methoxyacetonitrile 15 A' 243 177 -66 1.372
CH3OCH2CN Methoxyacetonitrile 23 A" 170 245 75 0.694
CH3OCH2CN Methoxyacetonitrile 24 A" 113 92 -21 1.235
CCl2 dichloromethylene 2 A1 335 265 -70 1.264
CCl2 dichloromethylene 3 B2 758 576 -182 1.317
CH3OO methylperoxy radical 12 A" 170 135 -35 1.255
C2H Ethynyl radical 3 Π 372 280 -92 1.328
CH3 Methyl radical 2 A2" 606 482 -124 1.258
CH3 Methyl radical 2 A2" 606 482 -124 1.258
CH3 Methyl radical 2 A2" 606 482 -124 1.258
CH3 Methyl radical 2 A2" 606 482 -124 1.258
SF6 Sulfur Hexafluoride 1 A1g 774 606 -168 1.277
SF6 Sulfur Hexafluoride 4 T1u 616 403 -213 1.528
SF6 Sulfur Hexafluoride 5 T2g 525 338 -187 1.552
SF6 Sulfur Hexafluoride 6 T2u 347 213 -134 1.630
COHCl Formyl chloride 4 A' 739 611 -127 1.208
COHCl Formyl chloride 5 A' 457 371 -86 1.231
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 875 -261 1.298
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 155 -109 1.706
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 102 -256 3.503
C6H8 1,3,5-Hexatriene, (Z)- 35 B2 479 686 207 0.698
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 348 105 0.699
SO2F2 Sulfuryl fluoride 1 A1 1269 1011 -258 1.255
SO2F2 Sulfuryl fluoride 2 A1 848 671 -177 1.264
SO2F2 Sulfuryl fluoride 3 A1 544 379 -165 1.435
SO2F2 Sulfuryl fluoride 4 A1 385 238 -147 1.619
SO2F2 Sulfuryl fluoride 5 A2 388 257 -131 1.512
SO2F2 Sulfuryl fluoride 7 B1 539 347 -192 1.555
SO2F2 Sulfuryl fluoride 8 B2 1502 1177 -325 1.276
SO2F2 Sulfuryl fluoride 9 B2 553 366 -187 1.509
OH Hydroxyl radical 1 Σ 3738 3122 -615 1.197
NF2 Difluoroamino radical 2 A1 573 438 -135 1.309
CCl carbon monochloride 1 Σ 877 663 -214 1.323
OH- hydroxide anion 1 Σ 3738 2637 -1101 1.418
CCl+ carbon monochloride cation 1 Σ 1175 886 -289 1.327
OH+ hydoxyl cation 1 Σ 3113 2564 -549 1.214
CCl3 Trichloromethyl radical 3 E 898 717 -181 1.252
SO2 Sulfur dioxide 1 A1 1151 893 -259 1.290
SO2 Sulfur dioxide 2 A1 518 402 -116 1.289
SO2 Sulfur dioxide 3 B2 1362 1031 -331 1.321
SO3 Sulfur trioxide 1 A1' 1065 806 -259 1.322
SO3 Sulfur trioxide 2 A2" 498 302 -196 1.649
SO3 Sulfur trioxide 3 E' 1391 1070 -321 1.300
SO3 Sulfur trioxide 4 E' 530 386 -144 1.371
PF5 Phosphorus pentafluoride 4 A2" 575 439 -136 1.311
PF5 Phosphorus pentafluoride 6 E' 533 407 -126 1.309
PF5 Phosphorus pentafluoride 8 E" 520 377 -143 1.378
NH3 Ammonia 2 A1 950 753 -197 1.262
H2SO4 Sulfuric acid 15 B 288 182 -105 1.578
H2SO4 Sulfuric acid 14 B 506 359 -147 1.411
H2SO4 Sulfuric acid 13 B 558 363 -195 1.539
H2SO4 Sulfuric acid 12 B 882 703 -179 1.254
H2SO4 Sulfuric acid 10 B 1452 1197 -256 1.214
H2SO4 Sulfuric acid 8 A 224 152 -72 1.470
H2SO4 Sulfuric acid 7 A 379 235 -143 1.608
H2SO4 Sulfuric acid 5 A 548 395 -153 1.388
H2SO4 Sulfuric acid 4 A 831 628 -203 1.323
CuCl Copper monochloride 1 Σ 418 342 -76 1.222
O2+ diatomic oxygen cation 1 Σg 1906 1350 -556 1.411
O2+ diatomic oxygen cation 1 Σg 1906 1350 -556 1.411
Cl2 Chlorine diatomic 1 Σg 560 457 -102 1.224
Cl2 Chlorine diatomic 1 Σg 560 457 -103 1.226
Cl2 Chlorine diatomic 1 Σg 560 457 -102 1.224
Cl2 Chlorine diatomic 1 Σg 560 457 -103 1.226
HF Hydrogen fluoride 1 Σ 4138 3488 -650 1.186
HCl+ hydrogen chloride cation 1 Σ 2674 2252 -421 1.187
BF3+ boron trifluoride cation 4 E' 411 264 -147 1.559
BF3+ boron trifluoride cation 3 E' 1662 1136 -526 1.463
SiO2 silicon dioxide 3 Πu 273 122 -150 2.231
HClO4 perchloric acid 12 A" 191 -201 -392 -0.949
HClO4 perchloric acid 11 A" 408 225 -183 1.811
HClO4 perchloric acid 10 A" 576 337 -239 1.708
HClO4 perchloric acid 9 A" 1242 854 -388 1.455
HClO4 perchloric acid 8 A' 405 196 -209 2.066
HClO4 perchloric acid 7 A' 548 306 -242 1.792
HClO4 perchloric acid 6 A' 569 333 -236 1.709
HClO4 perchloric acid 5 A' 711 482 -229 1.474
HClO4 perchloric acid 4 A' 1038 702 -336 1.479
HClO4 perchloric acid 3 A' 1180 846 -334 1.395
HClO4 perchloric acid 2 A' 1307 998 -309 1.310
F2SO Thionyl Fluoride 3 A' 530 371 -159 1.429
F2SO Thionyl Fluoride 4 A' 378 226 -152 1.673
F2SO Thionyl Fluoride 6 A" 393 289 -104 1.359
C2Cl2+ dichloroacetylene cation 4 Πg 318 596 278 0.533
C2Cl2 dichloroacetylene 4 Πg 333 551 218 0.604
SeS Selenium monosulfide 1 Σ 556 441 -114 1.259
SeS- selenium monosulfide anion 1 Σ 469 381 -87 1.229
PCl3 Phosphorus trichloride 4 E 198 132 -66 1.495
PCl3 Phosphorus trichloride 2 A1 252 176 -76 1.429
PCl3 Phosphorus trichloride 1 A1 504 410 -94 1.230
SOCl2 thionyl chloride 6 A" 284 200 -84 1.422
SOCl2 thionyl chloride 5 A" 455 363 -92 1.253
SOCl2 thionyl chloride 4 A' 194 102 -92 1.898
SOCl2 thionyl chloride 3 A' 344 227 -117 1.517
SOCl2 thionyl chloride 2 A' 492 362 -130 1.360
SOCl2 thionyl chloride 1 A' 1251 1013 -238 1.235
HNO3 Nitric acid 7 A' 579 459 -120 1.261
HNO3 Nitric acid 4 A' 1325 1104 -221 1.201
AsF5 Arsenic pentafluoride 6 E' 372 306 -66 1.216
AsF5 Arsenic pentafluoride 8 E" 386 312 -74 1.239
O2 Oxygen diatomic 1 Σg 1580 1315 -265 1.202
O2+ diatomic oxygen cation 1 Σg 1906 1350 -556 1.411
O2+ diatomic oxygen cation 1 Σg 1906 1350 -556 1.411
HSO3F Fluorosulfonic acid 2 A 1486 1208 -278 1.230
HSO3F Fluorosulfonic acid 5 A 896 727 -169 1.233
HSO3F Fluorosulfonic acid 6 A 823 639 -184 1.288
HSO3F Fluorosulfonic acid 7 A 562 382 -180 1.472
HSO3F Fluorosulfonic acid 8 A 551 355 -196 1.554
HSO3F Fluorosulfonic acid 9 A 518 345 -173 1.503
HSO3F Fluorosulfonic acid 10 A 409 293 -116 1.395
HSO3F Fluorosulfonic acid 11 A 390 243 -147 1.608
HSO3F Fluorosulfonic acid 12 A 266 177 -89 1.503
FNO Nitrosyl fluoride 1 A' 1844 1456 -388 1.267
MgF2 Magnesium fluoride 3 Πu 165 100 -65 1.646
F2O Difluorine monoxide 2 A1 461 365 -96 1.262
F2SO Thionyl Fluoride 1 A' 1335 1068 -267 1.250
F2SO Thionyl Fluoride 2 A' 808 669 -139 1.209
NF3 Nitrogen trifluoride 2 A1 647 497 -150 1.302
NF3 Nitrogen trifluoride 4 E 492 362 -130 1.358
Cl2O Dichlorine monoxide 2 A1 296 242 -54 1.221
PF3 Phosphorus trifluoride 2 A1 487 381 -106 1.279
PF3 Phosphorus trifluoride 4 E 344 274 -70 1.257
SO2Cl2 Sulfuryl chloride 5 A2 282 152 -130 1.860
SO2Cl2 Sulfuryl chloride 6 B1 586 387 -199 1.515
SO2Cl2 Sulfuryl chloride 7 B1 388 226 -162 1.720
SO2Cl2 Sulfuryl chloride 8 B2 1434 1093 -341 1.312
SO2Cl2 Sulfuryl chloride 9 B2 362 204 -158 1.774
SF4 Sulfur tetrafluoride 9 B2 475 360 -115 1.320
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
AlF3 Aluminum trifluoride 2 A2" 297 231 -66 1.283
S2Cl2 Disulfur dichloride 1 A 546 433 -113 1.262
S2Cl2 Disulfur dichloride 2 A 466 364 -102 1.280
S2Cl2 Disulfur dichloride 3 A 202 149 -53 1.353
S2Cl2 Disulfur dichloride 4 A 95 69 -26 1.370
S2Cl2 Disulfur dichloride 5 B 461 368 -93 1.253
S2Cl2 Disulfur dichloride 6 B 244 164 -80 1.488
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
BrF3 Bromine trifluoride 1 A1 675 521 -154 1.296
BrF3 Bromine trifluoride 3 A1 242 148 -94 1.632
BrF3 Bromine trifluoride 6 B2 350 241 -109 1.452
KF Potassium Fluoride 1 Σ 428 324 -104 1.320
FNO3 Fluorine nitrate 7 A' 303 227 -76 1.336
FNO3 Fluorine nitrate 8 A" 709 579 -130 1.225
BrF5 bromine pentafluoride 1 A1 683 530 -153 1.288
BrF5 bromine pentafluoride 2 A1 587 482 -105 1.218
BrF5 bromine pentafluoride 3 A1 369 215 -154 1.718
BrF5 bromine pentafluoride 4 B1 312 224 -88 1.391
BrF5 bromine pentafluoride 6 B2 281 123 -158 2.290
BrF5 bromine pentafluoride 8 E 415 260 -155 1.599
BrF5 bromine pentafluoride 9 E 237 164 -73 1.445
OClO Chlorine dioxide 1 A1 946 661 -285 1.431
OClO Chlorine dioxide 2 A1 448 301 -147 1.488
OClO Chlorine dioxide 3 B2 1110 713 -397 1.558
ClF3 Chlorine trifluoride 1 A1 752 535 -217 1.407
FOOF Perfluoroperoxide 1 A 1210 936 -274 1.293
NO2 Nitrogen dioxide 1 A1 1318 1066 -252 1.236
NO2 Nitrogen dioxide 3 B2 1618 1283 -335 1.261
ClF3 Chlorine trifluoride 3 A1 328 90 -238 3.637
ClF3 Chlorine trifluoride 4 B1 328 260 -68 1.261
ClF3 Chlorine trifluoride 6 B2 442 217 -225 2.033
SF4 Sulfur tetrafluoride 1 A1 892 719 -172 1.239
SF4 Sulfur tetrafluoride 3 A1 532 360 -172 1.476
SF4 Sulfur tetrafluoride 4 A1 228 125 -103 1.823
SF4 Sulfur tetrafluoride 5 A2 412 312 -100 1.320
SF4 Sulfur tetrafluoride 7 B1 353 235 -118 1.500
BrOCl BrOCl 1 A' 676 557 -119 1.214
SiHCl3 Trichlorosilane 2 A1 499 412 -87 1.211
SiHCl3 Trichlorosilane 3 A1 254 203 -51 1.253
NCl3 nitrogen trichloride 2 A1 349 279 -70 1.249
NCl3 nitrogen trichloride 4 E 257 200 -57 1.288
NO3 Nitrogen trioxide 1 A1' 1050 873 -177 1.202
NO3 Nitrogen trioxide 3 E' 1492 886 -607 1.685
Cl3PO Phosphoryl chloride 2 A1 481 347 -134 1.387
Cl3PO Phosphoryl chloride 3 A1 266 180 -86 1.475
Cl3PO Phosphoryl chloride 4 E 590 429 -161 1.375
Cl3PO Phosphoryl chloride 5 E 333 243 -90 1.368
Cl3PO Phosphoryl chloride 6 E 187 129 -58 1.447
SiCl4 Silane, tetrachloro- 1 A1 424 346 -78 1.227
SiCl4 Silane, tetrachloro- 4 T2 221 181 -40 1.222
PCl5 Phosphorus pentachloride 1 A1' 395 290 -105 1.360
C3 carbon trimer 3 Πu 63 41 -22 1.533
C3 carbon trimer 3 Πu 63 41 -22 1.531
C3 carbon trimer 3 Πu 63 41 -22 1.533
C3 carbon trimer 3 Πu 63 41 -22 1.531
PCl5 Phosphorus pentachloride 2 A1' 370 241 -129 1.537
PCl5 Phosphorus pentachloride 4 A2" 299 214 -85 1.397
PCl5 Phosphorus pentachloride 5 E' 592 442 -150 1.339
PCl5 Phosphorus pentachloride 6 E' 273 190 -83 1.439
PCl5 Phosphorus pentachloride 7 E' 100 54 -46 1.849
PCl5 Phosphorus pentachloride 8 E" 261 184 -77 1.415
O3 Ozone 2 A1 705 539 -166 1.309
HBr hydrogen bromide 1 Σ 2649 2184 -465 1.213
CaOH Calcium monohydroxide 2 Σ 353 567 214 0.622
CaOH Calcium monohydroxide 3 Π 609 304 -305 2.001
GeCl2 Germanium dichloride 2 A1 160 125 -35 1.277
SO2Cl2 Sulfuryl chloride 1 A1 1205 918 -287 1.313
SO2Cl2 Sulfuryl chloride 2 A1 577 414 -163 1.395
SO2Cl2 Sulfuryl chloride 3 A1 408 253 -155 1.611
SO2Cl2 Sulfuryl chloride 4 A1 218 106 -112 2.053
PS phosphorus sulfide 1 Σ 739 583 -156 1.268
N2O3 Dinitrogen trioxide 1 A' 1832 1489 -343 1.230
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.426
SCl2 Sulfur dichloride 1 A1 525 421 -104 1.247
SCl2 Sulfur dichloride 1 A1 525 421 -104 1.247
SCl2 Sulfur dichloride 1 A1 525 421 -104 1.247
SCl2 Sulfur dichloride 1 A1 525 421 -104 1.247
SCl2 Sulfur dichloride 2 A1 208 139 -69 1.499
SCl2 Sulfur dichloride 2 A1 208 139 -69 1.499
SCl2 Sulfur dichloride 2 A1 208 139 -69 1.499
SCl2 Sulfur dichloride 2 A1 208 139 -69 1.499
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.294
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.294
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.294
SCl2 Sulfur dichloride 3 B2 535 413 -122 1.294
ClNO2 Nitryl chloride 6 B2 408 326 -83 1.254
NS Mononitrogen monosulfide 1 Σ 1219 1013 -206 1.204
Li2O dilithium oxide 3 Πu 112 52 -59 2.129
PO2 Phosphorus dioxide 1 A1 1076 890 -186 1.209
PO2 Phosphorus dioxide 3 B2 1328 1024 -304 1.297
NO Nitric oxide 1 Σ 1904 1535 -369 1.240
N2O4 Dinitrogen tetroxide 5 B1u 1261 1039 -222 1.213
N2O4 Dinitrogen tetroxide 8 B2u 1757 1459 -298 1.204
N2O4 Dinitrogen tetroxide 9 B2u 265 150 -115 1.770
PS+ phosphorus monosulfide cation 1 Σ 845 672 -173 1.257
S3- Sulfur trimer anion 3 B2 594 431 -163 1.379
S3 Sulfur trimer 1 A1 581 441 -140 1.319
S3 Sulfur trimer 2 A1 281 187 -94 1.506
S3 Sulfur trimer 3 B2 680 470 -210 1.448
P2H4 H2PPH2 7 A 169 117 -52 1.447
GaCl3 Gallium trichloride 2 A2" 143 119 -24 1.206
H2S2 HSSH 3 A 515 416 -99 1.238
H2S2 HSSH 4 A 417 336 -81 1.242
P4 Phosphorus tetramer 2 E 361 299 -62 1.208
P4 Phosphorus tetramer 3 T2 467 377 -90 1.238
NCl nitrogen monochloride 1 Σ 828 685 -143 1.209
KrF2 Krypton difluoride 3 Πu 235 176 -59 1.337
SiH- silicon monohydride anion 1 Σ 2175 1654 -521 1.315
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.315
SiH- silicon monohydride anion 1 Σ 2175 1654 -521 1.315
SiH- silicon monohydride anion 1 Σ 2175 1653 -522 1.315
CuH Copper monohydride 1 Σ 1941 1296 -645 1.498
CuH Copper monohydride 1 Σ 1941 1296 -645 1.498
CuH Copper monohydride 1 Σ 1941 1296 -645 1.498
CuH Copper monohydride 1 Σ 1941 1296 -645 1.498
ND3 Ammonia-d3 2 A1 748 573 -175 1.304
SiCl2 Dichlorosilylene 1 A1 522 425 -97 1.228
SiCl2 Dichlorosilylene 2 A1 201 148 -53 1.356
DO Hydroxyl-d 1 Σ 2720 2273 -447 1.197
SO+ sulfur monoxide cation 1 Σ 1360 1086 -274 1.252
HOClO Chlorous acid 3 A 978 767 -212 1.276
HOClO Chlorous acid 4 A 592 483 -109 1.225
NH2- amino anion 1 A1 3122 2547 -575 1.226
NH2- amino anion 3 B2 3190 2591 -600 1.232
SiH3Cl chlorosilane 3 A1 551 456 -95 1.210
F3PO Phosphoryl fluoride 3 A1 472 378 -94 1.249
F3PO Phosphoryl fluoride 5 E 482 357 -125 1.350
F3PO Phosphoryl fluoride 6 E 336 259 -77 1.296
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1139 -384 1.338
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 343 -80 1.234
ClONO2 Chlorine nitrate 7 A' 273 199 -74 1.372
ClONO2 Chlorine nitrate 8 A" 711 588 -123 1.209
SF5Cl sulfur chloropentafluoride 2 A1 707 578 -129 1.222
SF5Cl sulfur chloropentafluoride 3 A1 602 415 -187 1.451
SF5Cl sulfur chloropentafluoride 4 A1 402 264 -138 1.525
SF5Cl sulfur chloropentafluoride 5 B1 625 319 -306 1.962
SF5Cl sulfur chloropentafluoride 7 B2 505 194 -311 2.609
SF5Cl sulfur chloropentafluoride 9 E 579 372 -207 1.558
SF5Cl sulfur chloropentafluoride 10 E 441 266 -175 1.659
SF5Cl sulfur chloropentafluoride 11 E 397 142 -255 2.787
SF2 sulfur difluoride 2 A1 355 275 -80 1.291
CaCl calcium monochloride 1 Σ 368 298 -70 1.234
CaF Calcuium monofluoride 1 Σ 581 452 -129 1.285
SO Sulfur monoxide 1 Σ 1151 950 -201 1.212
SO Sulfur monoxide 1 Σ 1151 950 -201 1.212
SO Sulfur monoxide 1 Σ 1151 950 -201 1.212
SO Sulfur monoxide 1 Σ 1151 950 -201 1.212
SiCl Clorosilylidyne 1 Σ 536 435 -101 1.232
H3O+ hydronium 2 A1 954 424 -530 2.251
DF Hydrofluoric acid-d 1 Σ 2998 2528 -471 1.186
NH Imidogen 1 Σ 3283 2798 -485 1.173
ClONO2 Chlorine nitrate 1 A' 1737 1447 -290 1.200
SSO Disulfur monoxide 1 A' 1166 929 -238 1.256
SSO Disulfur monoxide 2 A' 679 453 -226 1.499
SSO Disulfur monoxide 3 A' 380 265 -115 1.431
SCl sulfur monochloride 1 Σ 575 458 -117 1.255
SCl sulfur monochloride 1 Σ 575 458 -117 1.255
SCl sulfur monochloride 1 Σ 575 458 -117 1.255
SCl sulfur monochloride 1 Σ 575 458 -117 1.255
FO2 Dioxygen monofluoride 1 A' 1487 1167 -320 1.274
PCl phosphorus chloride 1 Σ 577 433 -144 1.332
ClOO chloroperoxy radical 1 A' 1443 1198 -245 1.205
HS2 Thiosulfeno radical 1 A' 2688 2274 -414 1.182
HS2 Thiosulfeno radical 3 A' 596 452 -144 1.319
BBr Boron monobromide 1 Σ 684 556 -128 1.230
BCl boron monochloride 1 Σ 840 669 -171 1.256
S2 Sulfur diatomic 1 Σg 726 536 -189 1.353
ZnCH3 Zinc monomethyl 6 E 315 651 336 0.484
SiCl3 trichlorosilyl radical 1 A1 470 373 -97 1.260
SiCl3 trichlorosilyl radical 3 E 582 478 -104 1.218
OBrO OBrO 1 A1 799 659 -141 1.213
OBrO OBrO 3 B2 849 704 -145 1.206
GeH2 germylene 1 A1 1856 859 -997 2.160
GeH2 germylene 2 A1 916 1696 780 0.540
H2OH2O water dimer 3 A' 3601 3052 -549 1.180
H2OH2O water dimer 6 A' 311 590 279 0.527
H2OH2O water dimer 7 A' 143 319 176 0.449
H2OH2O water dimer 8 A' 103 175 72 0.588
H2OH2O water dimer 10 A" 523 909 386 0.575
H2OH2O water dimer 11 A" 108 234 126 0.462
H2OH2O water dimer 12 A" 88 -139 -227 -0.634
ClS2 Sulfur chloride 1 A' 662 372 -290 1.781
ClS2 Sulfur chloride 2 A' 450 342 -108 1.315
ClS2 Sulfur chloride 3 A' 196 117 -79 1.675
ZnCH3 Zinc monomethyl 3 A1 445 660 215 0.674
H2POH Phosphinous acid 9 A" 375 179 -197 2.100
Mg2 Magnesium diatomic 1 Σg 51 89 38 0.572
Mg2 Magnesium diatomic 1 Σg 51 89 38 0.572
Mg2 Magnesium diatomic 1 Σg 51 89 38 0.572
Mg2 Magnesium diatomic 1 Σg 51 89 38 0.572
BrONO Bromine nitrite 1 A' 1723 1398 -325 1.233
ZnCH2 Zinc methylene 4 B1 525 752 228 0.697
ONONO Nitrosyl nitrite 1 A1 1740 1448 -292 1.202
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.282
ONONO Nitrosyl nitrite 7 B2 1697 1388 -309 1.223
ONONO Nitrosyl nitrite 9 B2 380 560 180 0.679