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Bad vibrational frequency predictions

19 02 11 15 45

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 int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 177 -63 1.355
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.353
C4H10O Ethoxy ethane 28 B1 126 92 -34 1.371
CH3CONH2 Acetamide 20 A 259 373 114 0.694
CH3OH Methyl alcohol 12 torsion A" 200 366 166 0.547
C2H6O2S Dimethyl sulfone 7 A1 703 536 -167 1.312
C2H6O2S Dimethyl sulfone 8 A1 496 381 -115 1.301
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
C2H6O2S Dimethyl sulfone 26 B2 771 609 -162 1.265
C2H6O2S Dimethyl sulfone 27 B2 465 298 -167 1.559
C2H4+ Ethylene cation 4 torsion Au 84 -350 -434 -0.240
CH3SH+ Methanethiol cation 8 A' 687 504 -183 1.362
CH2I2 Diiodomethane 3 A1 704 449 -255 1.569
CH2I2 Diiodomethane 4 A1 285 114 -171 2.500
CH2I2 Diiodomethane 7 B1 896 722 -174 1.241
CH2I2 Diiodomethane 9 B2 738 567 -171 1.301
HNCO Isocyanic acid 4 A' 777 599 -178 1.297
CH3SCH3+ dimethyl sulfide cation 6 A1 678 513 -165 1.323
CH3SCH3+ dimethyl sulfide cation 7 A1 284 228 -56 1.244
CH3SCH3+ dimethyl sulfide cation 15 B1 172 102 -70 1.689
CHFCl2 fluorodichloromethane 5 A' 458 368 -91 1.247
CCl2O Phosgene 2 A1 567 426 -141 1.331
CCl2O Phosgene 5 B2 849 671 -178 1.265
CHF2Cl difluorochloromethane 6 A' 413 333 -80 1.241
CFCl3 Trichloromonofluoromethane 2 A1 535 420 -115 1.274
CF2Cl2 difluorodichloromethane 3 A1 458 369 -89 1.241
CF2Cl2 difluorodichloromethane 9 B2 446 358 -88 1.247
CF3Cl Methane, chlorotrifluoro- 3 A1 476 378 -98 1.260
SiCl3CH3 methyltrichlorosilane 4 A1 458 366 -92 1.251
C3F8 perfluoropropane 13 A2 276 204 -72 1.352
CH3COOCH3 methyl acetate 26 torsion A" 136 101 -35 1.341
C10H8 naphthalene 27 B2g 770 614 -156 1.253
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.243
CH3CH2CH2CH3 Butane 5 Ag 1442 417 -1025 3.460
CH3CH2CH2CH3 Butane 7 Ag 1361 806 -555 1.688
CH3CH2CH2CH3 Butane 30 Bu 1461 2928 1467 0.499
CH3CH2CH2CH3 Butane 35 Bu 964 2990 2026 0.322
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 183 -2777 16.190
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 226 -2734 13.070
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 597 -849 2.422
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 659 -785 2.193
CH2BrCH2Cl 1-bromo-2-chloroethane 5 A' 1284 1007 -277 1.276
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1498 772 0.485
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1502 872 0.420
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3029 2778 0.083
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3038 2836 0.066
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 104 -2906 28.965
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 755 -2255 3.985
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 930 -329 1.354
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3089 2326 0.247
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3112 2989 0.040
C3H6O 2-Propen-1-ol 22 A 377 302 -76 1.250
C3H6O 2-Propen-1-ol 24 A 188 90 -98 2.091
CH2ClCHO chloroacetaldehyde 15 torsion A 27 74 47 0.365
CH2ClCHO chloroacetaldehyde 9 A' 695 557 -138 1.248
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.395
C2H2O2 Ethanedial 7 torsion Au 127 190 63 0.667
CH3OCHO methyl formate 11 A' 767 606 -161 1.266
CH3OCHO methyl formate 17 torsion A" 332 169 -163 1.961
CH3OCHO methyl formate 18 torsion A" 130 30 -100 4.267
C3F6 hexafluoropropene 21 A" 60 -11 -71 -5.246
C5H8 Cyclopentene 18 torsion A' 254 116 -138 2.183
CH2N4 1H-Tetrazole 11 A' 925 703 -222 1.317
C2H2N4 sym-tetrazine 13 B2u 883 415 -468 2.130
COFCl Carbonic chloride fluoride 4 A' 501 403 -98 1.242
CBrCl2F bromodichlorofluoromethane 3 A' 502 397 -105 1.265
C4H6O2 2,3-Butanedione 16 torsion Au 48 72 24 0.664
C4H6O2 2,3-Butanedione 21 torsion Bg 240 97 -143 2.466
C4H2 Diacetylene 7 Πg 482 -641 -1123 -0.752
C4H2 Diacetylene 9 Πu 231 129 -102 1.784
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 978 -413 1.422
Cl2CS Thiophosgene 2 A1 505 399 -106 1.266
C2H3NO3 Oxamic acid 3 A' 2600 3392 792 0.767
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.262
C2H3NO3 Oxamic acid 17 A" 815 633 -182 1.287
C2H3NO3 Oxamic acid 21 A" 162 107 -55 1.513
CH3CCCH3 2-Butyne 16 E" 371 290 -81 1.281
C3H6O Oxetane 7 A1 1018 809 -209 1.258
C3H6O Oxetane 18 B1 90 67 -22 1.333
C3H6O Oxetane 23 B2 1228 929 -299 1.322
HCNO fulminic acid 3 Σ 1254 930 -324 1.349
HCNO fulminic acid 5 torsion Π 224 458 234 0.489
Zn(CH3)2 dimethyl zinc 11 E' 134 -96 -230 -1.402
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 723 -2356 4.258
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
C5H8 1,4-Pentadiene 17 torsion A 102 79 -23 1.295
C5H8 1,4-Pentadiene 17 torsion A 102 79 -23 1.295
CH2FCl fluorochloromethane 5 A' 760 608 -152 1.250
CH2FCl fluorochloromethane 6 A' 385 311 -74 1.240
CHFClBr fluorochlorobromomethane 7 A 427 344 -83 1.241
P(CH3)3 trimethylphosphine 22 E 259 178 -81 1.455
C2H4F2 1,2-difluoroethane 18 Bu 295 228 -67 1.292
CH3ONO Methyl nitrite 15 torsion A" 186 92 -94 2.031
CH3SSCH3 Disulfide, dimethyl 10 A 509 388 -121 1.313
CH3SSCH3 Disulfide, dimethyl 11 A 240 185 -55 1.297
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 73 -44 1.595
CH3SSCH3 Disulfide, dimethyl 23 B 274 217 -57 1.265
C6H8 1,4-Cyclohexadiene 19 B1u 108 81 -27 1.340
C6H6 Benzvalene 10 A1 996 800 -196 1.245
H2CS- thioformaldehyde anion 4 B1 450 -135 -585 -3.331
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 523 186 0.644
GeO2 Germanium dioxide 3 Πu 196 -92 -287 -2.126
LiOH lithium hydroxide 3 Π 257 454 197 0.565
FCN Cyanogen fluoride 3 Π 451 361 -90 1.250
CHFClI fluorochloroiodomethane 7 A 418 333 -85 1.256
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 225 81 0.640
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.534
CCl2 dichloromethylene 1 A1 730 542 -188 1.347
CCl2 dichloromethylene 2 A1 335 250 -85 1.342
CCl2 dichloromethylene 3 B2 758 540 -218 1.403
CFCl chlorofluoromethylene 2 A' 753 580 -173 1.298
CFCl chlorofluoromethylene 3 A' 447 324 -123 1.379
CFCl2 dichlorofluoromethyl radical 2 A' 747 504 -243 1.483
CFCl2 dichlorofluoromethyl radical 5 A" 919 725 -194 1.268
FCO+ Carbonyl fluoride cation 3 Π 650 457 -193 1.422
HCCl Chloromethylene 3 A' 812 568 -243 1.428
CH3 Methyl radical 2 torsion A2" 606 437 -170 1.388
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
COHCl Formyl chloride 4 A' 739 593 -146 1.247
COHCl Formyl chloride 5 A' 457 361 -96 1.266
CH2OH Hydroxymethyl radical 9 torsion A 234 422 188 0.554
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 889 -247 1.278
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 129 -135 2.048
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 93 -265 3.854
HCCN cyanomethylene 5 Π 129 -301 -430 -0.428
ClNO Nitrosyl chloride 1 A' 1800 1359 -441 1.325
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 10 B2g 544 300 -244 1.814
H2CCCCH2 Butatriene 16 B3g 330 261 -69 1.263
CS carbon monosulfide 1 Σ 1272 1013 -260 1.256
CH3SO2NH2 methanesulfonamide 10 A' 778 617 -161 1.261
CH3SO2NH2 methanesulfonamide 12 A' 533 390 -143 1.365
CH3SO2NH2 methanesulfonamide 13 A' 493 327 -166 1.510
CH3SO2NH2 methanesulfonamide 14 A' 318 243 -75 1.310
CH3SO2NH2 methanesulfonamide 21 A" 429 290 -139 1.478
CHCl2 dichloromethyl radical 6 A" 902 713 -189 1.264
CHCl2+ dichloromethyl cation 2 A1 860 659 -201 1.305
CHCl2+ dichloromethyl cation 6 B2 1044 836 -208 1.249
NF2 Difluoroamino radical 2 A1 573 441 -132 1.299
CCl carbon monochloride 1 Σ 866 575 -292 1.507
CCl+ carbon monochloride cation 1 Σ 1165 621 -544 1.876
CBr Carbon monobromide 1 Σ 720 550 -170 1.310
SiH2Cl2 dichlorosilane 3 A1 527 424 -103 1.244
CBr2 dibromomethylene 1 A1 598 480 -118 1.245
CH2Cl chloromethyl radical 3 A1 827 655 -172 1.263
CH2Cl chloromethyl radical 4 B1 402 -313 -715 -1.285
CH2Cl+ chloromethyl cation 3 A1 1038 776 -261 1.337
HCP+ Phosphaethyne cation 2 Σ 1282 978 -304 1.310
TeO2 Tellurium Dioxide 3 B2 853 500 -353 1.704
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 466 360 -106 1.294
C2Cl2 dichloroacetylene 4 Πg 333 569 236 0.585
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
BF3+ boron trifluoride cation 5 B2 1791 394 -1397 4.542
H2SO4 Sulfuric acid 4 A 831 666 -166 1.249
H2SO4 Sulfuric acid 5 A 548 409 -139 1.340
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 torsion B 288 192 -96 1.499
H2SO4 Sulfuric acid 15 torsion B 288 192 -96 1.499
HNO3 Nitric acid 4 A' 1325 1064 -261 1.246
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
H2O2 Hydrogen peroxide 4 torsion A 371 122 -249 3.047
N2 Nitrogen diatomic 1 Σg 2330 1496 -834 1.557
O2+ diatomic oxygen cation 1 Σg 1873 1220 -653 1.535
Cl2 Chlorine diatomic 1 Σg 554 397 -158 1.398
HNO2 Nitrous acid 2 A' 1700 1361 -339 1.249
HN3 hydrogen azide 4 A' 1151 929 -222 1.239
HN3+ Hydrazoic acid cation 4 A' 850 492 -358 1.726
MgF2 Magnesium fluoride 3 Πu 165 129 -36 1.279
F2O Difluorine monoxide 2 A1 461 361 -100 1.278
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 torsion A 202 136 -66 1.481
NF3 Nitrogen trifluoride 1 A1 1032 511 -521 2.018
NF3 Nitrogen trifluoride 3 E 907 383 -524 2.368
NF3 Nitrogen trifluoride 4 E 492 877 385 0.561
SF4 Sulfur tetrafluoride 4 A1 228 130 -98 1.751
BeBr2 Beryllium bromide 3 Πu 207 159 -48 1.303
BeF2 Beryllium fluoride 3 Πu 343 261 -81 1.310
HSO3F Fluorosulfonic acid 2 A 1486 1198 -288 1.240
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
KF Potassium Fluoride 1 Σ 423 340 -83 1.244
FNO Nitrosyl fluoride 1 A' 1844 1341 -503 1.375
FNO3 Fluorine nitrate 1 A' 1759 1293 -466 1.361
FNO3 Fluorine nitrate 9 torsion A" 152 108 -44 1.405
BrF5 bromine pentafluoride 9 E 237 187 -50 1.266
IBr Iodine monobromide 1 Σ 267 208 -59 1.284
CaBr2 Calcium dibromide 3 Πu 72 44 -28 1.651
PBr3 Phosphorus tribromide 1 A1 380 298 -82 1.274
PBr3 Phosphorus tribromide 2 A1 162 117 -45 1.383
PBr3 Phosphorus tribromide 4 E 116 86 -30 1.353
SiBr4 Silicon tetrabromide 1 A1 249 198 -51 1.257
ClF3 Chlorine trifluoride 1 A1 752 522 -230 1.440
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 1.464
ClF3 Chlorine trifluoride 6 B2 442 280 -162 1.577
ICl Iodine monochloride 1 Σ 381 293 -88 1.300
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
N2O Nitrous oxide 3 Π 589 443 -146 1.329
ClSSCl Disulfur dichloride 1 A 546 371 -175 1.472
ClSSCl Disulfur dichloride 2 A 466 357 -109 1.307
ClSSCl Disulfur dichloride 3 A 202 131 -71 1.543
ClSSCl Disulfur dichloride 4 torsion A 95 60 -35 1.589
ClSSCl Disulfur dichloride 6 B 244 159 -85 1.530
SiHCl3 Trichlorosilane 2 A1 499 401 -98 1.245
NCl3 nitrogen trichloride 2 A1 349 270 -79 1.293
NCl3 nitrogen trichloride 4 E 257 200 -57 1.284
Cl3PO Phosphoryl chloride 1 A1 1322 1050 -272 1.259
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
SiCl4 Silane, tetrachloro- 1 A1 424 337 -87 1.259
PCl5 Phosphorus pentachloride 1 A1' 394 266 -128 1.478
PCl5 Phosphorus pentachloride 4 A2" 299 208 -91 1.440
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" 282 178 -104 1.581
OClO- Chlorine dioxide anion 1 A1 790 474 -316 1.665
OClO- Chlorine dioxide anion 2 A1 418 221 -197 1.888
OClO- Chlorine dioxide anion 3 B2 823 568 -255 1.448
NO- nitric oxide anion 1 Σ 1347 1010 -337 1.333
NO Nitric oxide 1 Σ 1876 1449 -427 1.295
NO2 Nitrogen dioxide 1 A1 1318 986 -332 1.337
NO2 Nitrogen dioxide 3 B2 1618 665 -953 2.435
NO2+ Nitrogen dioxide cation 1 Σg 1397 1092 -304 1.279
NO2+ Nitrogen dioxide cation 2 Σu 2362 1687 -675 1.400
NO2+ Nitrogen dioxide cation 3 Πu 639 467 -172 1.368
BCl3+ Boron Trichloride cation 3 E' 1104 501 -603 2.203
NHF2 difluoramine 4 A' 500 401 -99 1.246
S8 Octasulfur 1 A1 475 352 -123 1.350
S8 Octasulfur 2 A1 218 144 -74 1.509
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
S8 Octasulfur 9 E2 56 42 -14 1.324
S8 Octasulfur 10 E3 437 353 -84 1.239
S8 Octasulfur 11 E3 248 165 -83 1.501
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.411
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
N2O3 Dinitrogen trioxide 9 torsion A" 63 146 83 0.431
SCl2 Sulfur dichloride 1 A1 525 379 -146 1.385
SCl2 Sulfur dichloride 2 A1 208 133 -75 1.565
SCl2 Sulfur dichloride 3 B2 535 392 -143 1.364
SF5 Sulfur pentafluoride 3 A1 554 401 -153 1.383
SF5 Sulfur pentafluoride 8 E 525 380 -145 1.381
SF5 Sulfur pentafluoride 9 E 387 236 -152 1.644
GeS Germanium monosulfide 1 Σ 576 457 -119 1.260
NS Mononitrogen monosulfide 1 Σ 1204 917 -287 1.313
NSe Nitrogen monoselenide 1 Σ 946 707 -239 1.338
Li2O dilithium oxide 3 Πu 112 53 -58 2.097
SiC2 Silicon dicarbide 3 B2 196 132 -64 1.484
C3 carbon trimer 3 Πu 63 -177 -241 -0.358
SiP Silicon monophosphide 1 Σ 611 437 -174 1.397
MgOH magnesium hydroxide 3 torsion Π 188 305 117 0.617
PO2 Phosphorus dioxide 1 A1 1076 819 -257 1.314
PO2 Phosphorus dioxide 3 B2 1328 695 -632 1.910
C4 Carbon tetramer 4 Πg 323 -426 -749 -0.759
C4 Carbon tetramer 5 Πu 160 -27 -187 -5.885
P2 Phosphorus diatomic 1 Σg 775 611 -164 1.268
P4 Phosphorus tetramer 1 A1 601 462 -138 1.300
P4 Phosphorus tetramer 2 E 361 269 -92 1.340
P4 Phosphorus tetramer 3 T2 467 342 -125 1.365
NCl nitrogen monochloride 1 Σ 817 580 -237 1.410
AsP Arsenic monophosphide 1 Σ 600 480 -120 1.250
SiS silicon monosulfide 1 Σ 744 573 -172 1.300
S3- Sulfur trimer anion 3 B2 594 426 -168 1.396
S3 Sulfur trimer 1 A1 581 398 -183 1.458
S3 Sulfur trimer 2 A1 281 167 -114 1.681
S3 Sulfur trimer 3 B2 680 180 -500 3.775
SeBr Selenium monobromide 1 Σ 316 252 -64 1.254
SeO Selenium monoxide 1 Σ 906 630 -276 1.438
BrNO Nitrosyl bromide 1 A' 1799 1307 -493 1.377
ClNO2 Nitryl chloride 1 A1 1267 1023 -244 1.238
ClNO2 Nitryl chloride 5 B2 1684 1223 -461 1.377
ClNO2 Nitryl chloride 6 B2 408 319 -89 1.281
P2H4 Diphosphine 6 A 437 339 -98 1.289
P2H4 Diphosphine 7 A 169 103 -66 1.636
PI3 Phosphorus triiodide 1 A1 303 235 -68 1.290
PI3 Phosphorus triiodide 2 A1 111 84 -27 1.317
PI3 Phosphorus triiodide 4 E 79 60 -19 1.327
H2S2 Disulfane 3 A 515 382 -133 1.348
H2S2 Disulfane 4 torsion A 417 299 -118 1.396
SeF4 Selenium tetrafluoride 4 A1 156 122 -34 1.282
SiH3Br bromosilane 3 A1 430 343 -87 1.254
SiH3Cl chlorosilane 3 A1 551 434 -117 1.269
SiI4 silicon tetraiodide 1 A1 168 132 -36 1.271
F3PO Phosphoryl fluoride 5 E 482 376 -106 1.281
SiCl2 Dichlorosilylene 1 A1 522 404 -118 1.291
SiCl2 Dichlorosilylene 2 A1 201 151 -49 1.326
SiCl2 Dichlorosilylene 3 B2 509 405 -104 1.257
HSiBr monobromosilylene 3 A' 413 319 -94 1.293
FSSF Difluorodisulfane 2 A 615 350 -265 1.756
FSSF Difluorodisulfane 3 A 301 166 -135 1.815
FSSF Difluorodisulfane 4 torsion A 183 117 -66 1.566
FSSF Difluorodisulfane 6 B 320 198 -122 1.616
XeF2 Xenon difluoride 1 Σg 517 188 -329 2.752
XeF2 Xenon difluoride 2 Σu 560 423 -137 1.324
XeF2 Xenon difluoride 3 Πu 213 152 -61 1.400
XeF4 Xenon tetrafluoride 1 A1g 554 166 -388 3.337
XeF4 Xenon tetrafluoride 2 A2u 291 196 -95 1.484
XeF4 Xenon tetrafluoride 3 B1g 524 261 -263 2.011
XeF4 Xenon tetrafluoride 4 B2g 218 141 -77 1.541
XeF4 Xenon tetrafluoride 5 B2u 216 131 -85 1.646
XeF4 Xenon tetrafluoride 6 Eu 586 455 -131 1.288
SiS2 Silicon disulfide 1 Σg 514 406 -108 1.267
NH2- amino anion 1 A1 3122 2498 -623 1.250
NH2- amino anion 3 B2 3190 2534 -656 1.259
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1158 -365 1.315
SiH2D2 silane-d2 6 B1 2183 1506 -677 1.449
SiH2D2 silane-d2 8 B2 1601 2085 484 0.768
SF5Cl sulfur chloropentafluoride 3 A1 603 472 -131 1.278
SF5Cl sulfur chloropentafluoride 4 A1 404 277 -127 1.458
SF5Cl sulfur chloropentafluoride 5 B1 504 363 -141 1.387
SF5Cl sulfur chloropentafluoride 9 E 592 426 -167 1.391
SF5Cl sulfur chloropentafluoride 10 E 441 304 -137 1.449
SF5Cl sulfur chloropentafluoride 11 E 273 164 -109 1.663
SO Sulfur monoxide 1 Σ 1138 678 -460 1.680
HSSSH trisulfane 3 A 480 364 -116 1.317
HSSSH trisulfane 8 B 480 372 -108 1.290
HSSSH trisulfane 3 A' 480 364 -116 1.320
HSSSH trisulfane 5 A' 240 141 -99 1.699
HSSSH trisulfane 8 A" 480 373 -107 1.287
BrCl Bromine monochloride 1 Σ 441 337 -103 1.306
HSiCl Chlorosilylene 3 A' 523 399 -124 1.310
SiCl Clorosilylidyne 1 Σ 531 403 -128 1.317
NBr nitrogen monobromide 1 Σ 682 534 -148 1.277
H3O+ hydronium cation 2 A1 954 275 -680 3.475
SBr2 Sulfur dibromide 1 A1 405 308 -97 1.315
SBr2 Sulfur dibromide 3 B2 418 336 -82 1.245
HNO Nitrosyl hydride 3 A' 1501 1191 -310 1.261
SeCl2 Selenium Dichloride 1 A1 415 324 -91 1.280
SeCl2 Selenium Dichloride 2 A1 153 112 -41 1.366
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
ClONO2 Chlorine nitrate 9 torsion A" 124 91 -33 1.367
IO Iodine monoxide 1 Σ 681 521 -161 1.308
SiBr Silicon monobromide 1 Σ 421 324 -97 1.299
SiBr+ Silicon monobromide cation 1 Σ 532 370 -163 1.440
ClO Monochlorine monoxide 1 Σ 843 639 -204 1.319
SCl sulfur monochloride 1 Σ 577 413 -164 1.397
BrO Bromine monoxide 1 Σ 716 576 -140 1.242
CSe Carbon monoselenide 1 Σ 1026 818 -207 1.253
CHBr bromomethylene 3 A' 676 539 -138 1.256
PCl phosphorus chloride 1 Σ 547 380 -167 1.438
AsCl Arsenic monochloride 1 Σ 439 332 -107 1.321
B4H10 Tetraborane(10) 11 A1 785 556 -229 1.412
B4H10 Tetraborane(10) 12 A1 559 254 -305 2.199
B4H10 Tetraborane(10) 19 A2 662 426 -236 1.554
FSN Thiazyl fluoride 1 A' 1372 933 -439 1.470
BH3PH3 borane phosphine 5 A1 572 352 -220 1.624
AlCN Aluminum monocyanide 3 Π 132 248 116 0.532
B5H9 pentaborane9 13 B1 240 624 384 0.385
B5H9 pentaborane9 16 B2 1036 774 -262 1.339
B5H9 pentaborane9 18 B2 600 441 -159 1.360
B5H9 pentaborane9 22 E 1409 1101 -308 1.280
BBr Boron monobromide 1 Σ 677 502 -175 1.350
CaS Calcium sulfide 1 Σ 459 293 -166 1.567
BCl boron monochloride 1 Σ 829 603 -226 1.374
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 Bromine dioxide radical 1 A1 799 514 -286 1.557
OBrO Bromine dioxide radical 2 A1 312 205 -108 1.526
OBrO Bromine dioxide radical 3 B2 849 485 -363 1.748
OPCl Phosphorus oxychloride 3 A' 492 229 -263 2.150
H3AlO3 Aluminum hydroxide 8 E' 655 511 -144 1.283
SeBr2 Selenium dibromide 2 A1 105 78 -27 1.354
S2 Sulfur diatomic 1 Σg 720 507 -213 1.421
S2N2 Disulfur dinitride 1 Ag 913 681 -232 1.340
S2N2 Disulfur dinitride 2 Ag 632 497 -135 1.272
S2N2 Disulfur dinitride 3 B1u 656 517 -139 1.269
S2N2 Disulfur dinitride 4 B2u 790 -711 -1501 -1.111
S2N2 Disulfur dinitride 6 B3u 474 274 -200 1.730
H2POH Phosphinous acid 9 A" 375 201 -174 1.864
H3+ hydrogen trimer cation 1 A1' 3178 3580 402 0.888
H2NN Isodiazene 3 A1 1574 1270 -304 1.239
Mg2 Magnesium diatomic 1 Σg 48 284 236 0.169
CHFCl Chlorofluoromethyl radical 6 A 540 328 -212 1.645
C5H6 Propellane 9 A2" 615 479 -136 1.285
BrONO2 Bromine nitrate 1 A' 1714 1257 -457 1.364
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.517
NH2NN+ hydrazoic acid, protonated 6 A' 489 229 -260 2.136
H2CNCN cyanamide, methylene 3 A' 2208 2976 768 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2159 538 0.751
ClSO Sulfur chloride oxide 1 A' 1163 853 -310 1.363
NNS Nitrogen sulfide 2 Σ 752 575 -177 1.307
SNO Nitrogen oxide sulfide 3 A' 792 417 -375 1.898
ONNO NO dimer 1 A1 1868 1348 -521 1.386
ONNO NO dimer 2 A1 239 437 197 0.548
ONNO NO dimer 3 A1 135 305 170 0.441
ONNO NO dimer 4 torsion A2 117 197 80 0.594
ONNO NO dimer 5 B2 1789 1255 -535 1.426
ONNO NO dimer 6 B2 429 646 217 0.664
INO Nitrosyl iodide 1 A' 1785 1296 -489 1.377
INO Nitrosyl iodide 2 A' 216 463 247 0.467
INO Nitrosyl iodide 3 A' 470 225 -245 2.090
AlNC Aluminum isocyanide 3 Π 100 186 86 0.536
SFCl Sulfur chloride fluoride 2 A' 552 390 -162 1.417
SFCl Sulfur chloride fluoride 3 A' 277 181 -96 1.529
ClONO chlorine nitrite 1 A' 1715 1321 -394 1.299
BrONO Bromine nitrite 1 A' 1723 1324 -399 1.301
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