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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 MP2/3-21G
Calculated values were scaled by 0.9545.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 11 A' 657 541 -116 1.214
CH3OH Methyl alcohol 12 A" 200 364 164 0.549
CH3OH Methyl alcohol 12 A" 200 366 166 0.546
CH3OH Methyl alcohol 12 A" 200 364 164 0.549
CH3OH Methyl alcohol 12 A" 200 366 166 0.546
CCl4 Carbon tetrachloride 1 A1 459 373 -86 1.231
CH3COCH3 Acetone 12 A2 77 110 33 0.698
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 538 -134 1.250
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 305 -77 1.254
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 254 -54 1.213
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 567 -128 1.226
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 228 -105 1.458
CHCl3 Chloroform 2 A1 680 562 -118 1.211
C2H6O2S Dimethyl sulfone 7 A1 703 562 -141 1.250
C2H6O2S Dimethyl sulfone 8 A1 496 412 -84 1.205
C2H6O2S Dimethyl sulfone 9 A1 294 244 -50 1.204
C2H6O2S Dimethyl sulfone 13 A2 326 203 -123 1.608
C2H6O2S Dimethyl sulfone 19 B1 396 283 -113 1.401
C2H6O2S Dimethyl sulfone 20 B1 262 171 -91 1.528
C2H6O2S Dimethyl sulfone 26 B2 771 629 -142 1.225
C2H6O2S Dimethyl sulfone 27 B2 465 325 -140 1.432
C2H2 Acetylene 4 Πg 612 487 -125 1.257
CH3CCH propyne 10 E 328 235 -93 1.394
HNCO Isocyanic acid 6 A" 656 540 -116 1.216
CH3SCH3 Dimethyl sulfide 7 A1 282 234 -48 1.206
CH2CCl2 Ethene, 1,1-dichloro- 4 A1 603 502 -101 1.202
CH3COCl Acetyl Chloride 8 A' 604 501 -103 1.204
CH3COCl Acetyl Chloride 9 A' 445 341 -104 1.303
CCl2O Phosgene 2 A1 567 422 -145 1.345
CCl2O Phosgene 5 B2 849 638 -211 1.331
CCl2O Phosgene 6 B2 440 353 -87 1.245
CBrCl3 Methane, bromotrichloro- 2 A1 422 347 -75 1.217
CBr2F2 Methane, dibromodifluoro- 3 A1 140 292 152 0.479
CF3Cl Methane, chlorotrifluoro- 3 A1 476 375 -101 1.270
CHF2Cl difluorochloromethane 9 A" 366 303 -63 1.207
CHF2Cl difluorochloromethane 6 A' 413 330 -83 1.251
CHF2Cl difluorochloromethane 4 A' 812 668 -144 1.215
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COCH2CH3 2-Butanone 33 A" 87 68 -19 1.285
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 515 -117 1.226
CH3COOCH3 methyl acetate 26 A" 136 98 -38 1.394
CH3COOCH3 methyl acetate 27 A" 110 87 -23 1.271
CFCl3 Trichloromonofluoromethane 2 A1 535 417 -118 1.284
CFCl3 Trichloromonofluoromethane 3 A1 350 290 -60 1.207
CF2Cl2 difluorodichloromethane 3 A1 458 366 -92 1.251
CF2Cl2 difluorodichloromethane 7 B1 437 357 -80 1.223
CF2Cl2 difluorodichloromethane 9 B2 446 356 -90 1.253
C10H8 naphthalene 27 B2g 770 529 -241 1.457
C3H6O 2-Propen-1-ol 22 A 377 300 -77 1.257
C3H6O 2-Propen-1-ol 24 A 188 94 -94 2.003
C2H2O2 Ethanedial 7 Au 127 194 67 0.654
CH3OCHO methyl formate 18 A" 130 88 -42 1.486
C4H8O2 1,4-Dioxane 19 Au 288 225 -63 1.281
CO2 Carbon dioxide 3 Πu 667 527 -140 1.266
CHClCHCl Ethene, 1,2-dichloro-, (E)- 11 Bu 828 687 -141 1.206
C2Cl4 Tetrachloroethylene 2 Ag 447 369 -78 1.211
C5H8 Cyclopentene 18 A' 254 126 -128 2.015
C3H3NO Isoxazole 7 A' 1373 1130 -243 1.215
CH2N4 1H-Tetrazole 10 A' 969 776 -193 1.249
CH2N4 1H-Tetrazole 11 A' 925 702 -223 1.318
C4H4N2 Pyridazine 8 A1 964 757 -207 1.273
C4H4N2 Pyridazine 13 A2 421 348 -73 1.209
C2H2N4 sym-tetrazine 13 B2u 883 668 -215 1.322
CH2NN diazomethane 6 B1 406 251 -155 1.620
C2H2N4 sym-tetrazine 2 Ag 1415 1168 -247 1.211
C2H2N4 sym-tetrazine 3 Ag 1009 797 -212 1.265
COFCl Carbonic chloride fluoride 4 A' 501 394 -107 1.272
COFCl Carbonic chloride fluoride 5 A' 415 340 -75 1.220
C4H6O2 2,3-Butanedione 16 Au 48 70 22 0.686
C4H6O2 2,3-Butanedione 21 Bg 240 94 -146 2.556
Cl2CS Thiophosgene 2 A1 505 397 -108 1.273
Cl2CS Thiophosgene 5 B2 816 647 -169 1.262
C3H6O Oxetane 7 A1 1018 804 -214 1.266
C3H6O Oxetane 8 A1 908 746 -162 1.217
C2H3NO3 Oxamic acid 3 A' 2600 3344 744 0.777
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 801 -183 1.229
C2H3NO3 Oxamic acid 17 A" 815 638 -177 1.278
C2H3NO3 Oxamic acid 18 A" 745 612 -133 1.218
C2H3NO3 Oxamic acid 21 A" 162 110 -52 1.471
C3H6O Oxetane 18 B1 90 25 -65 3.554
C3H6O Oxetane 23 B2 1228 923 -305 1.331
ClCN chlorocyanogen 2 Σ 744 601 -143 1.238
CH3CCCH3 2-Butyne 12 E' 213 175 -38 1.220
CH3CCCH3 2-Butyne 16 E" 371 192 -179 1.937
Zn(CH3)2 dimethyl zinc 11 E' 134 -100 -234 -1.340
C5H8 1,4-Pentadiene 16 A 137 298 161 0.459
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.274
C6H10 1,5-Hexadiene 14 Ag 351 267 -84 1.313
C6H10 1,5-Hexadiene 29 Bg 264 149 -115 1.777
CH2FCl fluorochloromethane 5 A' 760 614 -146 1.238
CH2FCl fluorochloromethane 6 A' 385 311 -74 1.239
COBr2 Carbonic dibromide 4 B1 757 476 -281 1.589
COBr2 Carbonic dibromide 6 B2 512 314 -198 1.632
CH3NO3 Methyl nitrate 16 A" 758 624 -134 1.215
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.277
CH3ONO Methyl nitrite 5 A' 1408 1120 -288 1.257
CH3SSCH3 Disulfide, dimethyl 10 A 509 398 -111 1.280
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.287
CH3SSCH3 Disulfide, dimethyl 13 A 117 75 -42 1.560
CH3SSCH3 Disulfide, dimethyl 23 B 274 219 -55 1.254
C6H8 1,4-Cyclohexadiene 19 B1u 108 62 -46 1.745
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 179 -38 1.209
C4N2 2-Butynedinitrile 6 Πg 504 731 227 0.689
C4H4 cyclobutadiene 14 B2u 719 576 -143 1.249
C4H4 cyclobutadiene 14 B2u 719 576 -143 1.249
C4H4 cyclobutadiene 14 B2u 719 576 -143 1.249
C4H4 cyclobutadiene 14 B2u 719 576 -143 1.249
CH2D2 methane-d2 8 B2 2234 3048 814 0.733
CH2D2 methane-d2 6 B1 3013 2255 -758 1.336
C4N2 2-Butynedinitrile 3 Σg 692 560 -132 1.235
CDCl3 trichloromethane-d 2 A1 659 545 -114 1.209
CDCl3 trichloromethane-d 3 A1 369 306 -63 1.204
MgO magnesium oxide 1 Σ 785 1197 412 0.656
GeO2 Germanium dioxide 3 Πu 196 -106 -302 -1.840
LiOH lithium hydroxide 3 Π 257 448 192 0.572
FCN Cyanogen fluoride 3 Π 451 357 -94 1.264
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.647
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.647
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 222 78 0.648
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.545
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.546
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.545
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.546
CCl2 dichloromethylene 1 A1 730 579 -151 1.261
CCl2 dichloromethylene 2 A1 335 266 -70 1.262
CCl2 dichloromethylene 3 B2 758 546 -212 1.388
C2H5 Ethyl radical 9 A' 528 433 -95 1.219
CN Cyano radical 1 Σ 2069 2495 427 0.829
C2H Ethynyl radical 3 Π 372 772 400 0.482
COHCl Formyl chloride 5 A' 457 342 -115 1.335
CH2OH Hydroxymethyl radical 8 A 482 712 230 0.677
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.542
CH3 Methyl radical 2 A2" 606 403 -203 1.504
CH3 Methyl radical 2 A2" 606 403 -203 1.504
CH3 Methyl radical 2 A2" 606 403 -203 1.504
CH3 Methyl radical 2 A2" 606 403 -203 1.504
SF6 Sulfur Hexafluoride 4 T1u 616 453 -163 1.359
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 845 -291 1.344
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 120 -144 2.205
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 86 -272 4.187
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 349 106 0.696
SF6 Sulfur Hexafluoride 5 T2g 525 384 -141 1.368
SF6 Sulfur Hexafluoride 6 T2u 347 250 -97 1.388
COHCl Formyl chloride 4 A' 739 571 -168 1.295
ClNO Nitrosyl chloride 1 A' 1800 1366 -434 1.317
ClNO Nitrosyl chloride 2 A' 596 495 -101 1.205
ClNO Nitrosyl chloride 3 A' 332 275 -57 1.206
HCO Formyl radical 1 A' 2434 3035 600 0.802
SO2F2 Sulfuryl fluoride 3 A1 544 415 -129 1.309
SO2F2 Sulfuryl fluoride 4 A1 385 272 -113 1.414
SO2F2 Sulfuryl fluoride 5 A2 388 279 -109 1.391
SO2F2 Sulfuryl fluoride 7 B1 539 371 -168 1.451
SO2F2 Sulfuryl fluoride 9 B2 553 405 -148 1.366
SiH2Cl2 dichlorosilane 3 A1 527 425 -102 1.241
SiH2Cl2 dichlorosilane 9 B2 590 482 -108 1.224
CH2CHO Vinyloxy radical 10 A" 703 1027 324 0.685
CS carbon monosulfide 1 Σ 1285 1053 -232 1.220
CH3CO Acetyl radical 3 A' 1875 2402 527 0.781
CCl3 Trichloromethyl radical 3 E 898 741 -157 1.213
OH- hydroxide anion 1 Σ 3738 2691 -1048 1.389
OH Hydroxyl radical 1 Σ 3738 3224 -514 1.159
OH+ hydoxyl cation 1 Σ 3113 2694 -420 1.156
CCl carbon monochloride 1 Σ 877 626 -251 1.401
CCl+ carbon monochloride cation 1 Σ 1175 901 -274 1.304
H2CCCCH2 Butatriene 10 B2g 544 195 -349 2.791
H2CCCCH2 Butatriene 16 B3g 330 219 -111 1.506
H2CCCCH2 Butatriene 18 B3u 215 176 -39 1.223
SO3 Sulfur trioxide 1 A1' 1065 872 -193 1.221
SO3 Sulfur trioxide 2 A2" 498 301 -197 1.655
SO3 Sulfur trioxide 4 E' 530 407 -123 1.301
C2Cl2 dichloroacetylene 4 Πg 333 516 183 0.646
C2Cl2+ dichloroacetylene cation 4 Πg 318 539 221 0.590
C2Cl2+ dichloroacetylene cation 5 Πu 233 189 -44 1.233
HClO4 perchloric acid 2 A' 1307 1046 -261 1.250
HClO4 perchloric acid 3 A' 1180 909 -271 1.298
HClO4 perchloric acid 4 A' 1038 782 -256 1.328
HClO4 perchloric acid 5 A' 711 499 -212 1.424
HClO4 perchloric acid 6 A' 569 388 -181 1.467
HClO4 perchloric acid 7 A' 548 338 -210 1.624
HClO4 perchloric acid 8 A' 405 237 -168 1.712
HClO4 perchloric acid 9 A" 1242 917 -325 1.355
HClO4 perchloric acid 10 A" 576 394 -182 1.461
HClO4 perchloric acid 11 A" 408 261 -147 1.563
HClO4 perchloric acid 12 A" 191 -205 -396 -0.930
ClFO3 Perchloryl fluoride 1 A1 1061 859 -202 1.235
ClFO3 Perchloryl fluoride 2 A1 715 465 -250 1.538
ClFO3 Perchloryl fluoride 3 A1 549 329 -220 1.670
ClFO3 Perchloryl fluoride 4 E 1315 986 -329 1.334
ClFO3 Perchloryl fluoride 5 E 589 392 -197 1.501
ClFO3 Perchloryl fluoride 6 E 405 239 -166 1.698
SiO2 silicon dioxide 3 Πu 273 34 -238 7.932
BF3+ boron trifluoride cation 3 E' 1662 2078 416 0.800
HCl Hydrogen chloride 1 Σ 2991 2560 -431 1.168
HCl+ hydrogen chloride cation 1 Σ 2674 2249 -424 1.189
PF5 Phosphorus pentafluoride 8 E" 520 417 -103 1.248
H2SO4 Sulfuric acid 4 A 831 685 -147 1.214
H2SO4 Sulfuric acid 5 A 548 435 -114 1.261
H2SO4 Sulfuric acid 7 A 379 265 -113 1.426
H2SO4 Sulfuric acid 8 A 224 147 -77 1.528
H2SO4 Sulfuric acid 13 B 558 405 -153 1.377
H2SO4 Sulfuric acid 14 B 506 383 -123 1.321
H2SO4 Sulfuric acid 15 B 288 170 -117 1.689
HNO3 Nitric acid 4 A' 1325 1079 -246 1.228
HF Hydrogen fluoride 1 Σ 4138 3584 -555 1.155
SeS- selenium monosulfide anion 1 Σ 469 375 -94 1.251
SO2 Sulfur dioxide 2 A1 518 412 -106 1.256
SO2 Sulfur dioxide 1 A1 1151 901 -251 1.278
HNO3 Nitric acid 7 A' 579 469 -110 1.234
HNO3 Nitric acid 8 A" 762 623 -139 1.224
SOCl2 thionyl chloride 2 A' 492 306 -186 1.610
SOCl2 thionyl chloride 3 A' 344 215 -129 1.597
SOCl2 thionyl chloride 4 A' 194 80 -114 2.422
SOCl2 thionyl chloride 5 A" 455 307 -148 1.484
SOCl2 thionyl chloride 6 A" 284 195 -89 1.454
PCl3 Phosphorus trichloride 1 A1 504 384 -120 1.311
PCl3 Phosphorus trichloride 2 A1 252 179 -73 1.410
PCl3 Phosphorus trichloride 3 E 482 389 -93 1.239
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.467
N2 Nitrogen diatomic 1 Σg 2359 1764 -595 1.337
N2 Nitrogen diatomic 1 Σg 2359 1764 -595 1.337
N2 Nitrogen diatomic 1 Σg 2359 1764 -595 1.337
N2 Nitrogen diatomic 1 Σg 2359 1764 -595 1.337
O2 Oxygen diatomic 1 Σg 1580 920 -660 1.717
O2+ diatomic oxygen cation 1 Σg 1906 672 -1234 2.838
O2+ diatomic oxygen cation 1 Σg 1906 672 -1234 2.838
O2+ diatomic oxygen cation 1 Σg 1906 672 -1234 2.838
O2+ diatomic oxygen cation 1 Σg 1906 672 -1234 2.838
Cl2 Chlorine diatomic 1 Σg 560 428 -132 1.307
Cl2 Chlorine diatomic 1 Σg 560 428 -132 1.308
Cl2 Chlorine diatomic 1 Σg 560 428 -132 1.307
Cl2 Chlorine diatomic 1 Σg 560 428 -132 1.308
HNO2 Nitrous acid 2 A' 1700 1256 -444 1.354
HN3 hydrogen azide 4 A' 1151 885 -266 1.301
HN3 hydrogen azide 6 A" 607 485 -122 1.252
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.299
F2O Difluorine monoxide 2 A1 461 370 -91 1.245
F2SO Thionyl Fluoride 3 A' 530 414 -116 1.280
F2SO Thionyl Fluoride 4 A' 378 267 -111 1.414
F2SO Thionyl Fluoride 6 A" 393 307 -85 1.278
FOOF Perfluoroperoxide 1 A 1210 878 -332 1.378
FOOF Perfluoroperoxide 4 A 202 135 -67 1.500
FOOF Perfluoroperoxide 5 B 614 889 275 0.691
NF3 Nitrogen trifluoride 2 A1 647 524 -123 1.234
NF3 Nitrogen trifluoride 4 E 492 386 -106 1.273
SF4 Sulfur tetrafluoride 3 A1 532 435 -97 1.222
SF4 Sulfur tetrafluoride 4 A1 228 127 -101 1.801
AsH3+ Arsine cation 2 A1 452 655 203 0.690
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
HSO3F Fluorosulfonic acid 7 A 562 421 -141 1.336
HSO3F Fluorosulfonic acid 8 A 551 391 -160 1.410
HSO3F Fluorosulfonic acid 9 A 518 375 -143 1.380
HSO3F Fluorosulfonic acid 10 A 409 302 -107 1.355
HSO3F Fluorosulfonic acid 11 A 390 270 -120 1.446
HSO3F Fluorosulfonic acid 12 A 266 186 -80 1.432
KF Potassium Fluoride 1 Σ 428 348 -80 1.230
FNO Nitrosyl fluoride 1 A' 1844 1213 -631 1.520
FNO3 Fluorine nitrate 2 A' 1301 1052 -249 1.237
FNO3 Fluorine nitrate 5 A' 633 518 -115 1.222
FNO3 Fluorine nitrate 7 A' 303 252 -51 1.204
FNO3 Fluorine nitrate 8 A" 709 574 -135 1.236
FNO3 Fluorine nitrate 9 A" 152 114 -39 1.339
BrF5 bromine pentafluoride 4 B1 312 249 -63 1.255
BrF5 bromine pentafluoride 6 B2 281 191 -90 1.474
BrF5 bromine pentafluoride 8 E 415 333 -82 1.247
BrF5 bromine pentafluoride 9 E 237 184 -53 1.287
IBr Iodine monobromide 1 Σ 269 223 -46 1.205
ClF3 Chlorine trifluoride 1 A1 752 556 -196 1.352
ClF3 Chlorine trifluoride 2 A1 529 363 -166 1.456
ClF3 Chlorine trifluoride 3 A1 328 221 -107 1.485
ClF3 Chlorine trifluoride 4 B1 328 224 -104 1.467
ClF3 Chlorine trifluoride 6 B2 442 292 -150 1.512
SO2Cl2 Sulfuryl chloride 2 A1 577 436 -141 1.322
SO2Cl2 Sulfuryl chloride 3 A1 408 214 -194 1.908
SO2Cl2 Sulfuryl chloride 4 A1 218 100 -118 2.173
SO2Cl2 Sulfuryl chloride 5 A2 282 140 -142 2.011
SO2Cl2 Sulfuryl chloride 6 B1 586 364 -222 1.611
SO2Cl2 Sulfuryl chloride 7 B1 388 209 -179 1.852
SO2Cl2 Sulfuryl chloride 9 B2 362 199 -163 1.817
N2O Nitrous oxide 1 Σ 2224 1807 -417 1.231
N2O Nitrous oxide 2 Σ 1285 980 -305 1.311
N2O Nitrous oxide 3 Π 589 461 -128 1.278
S2Cl2 Disulfur dichloride 1 A 546 385 -161 1.420
S2Cl2 Disulfur dichloride 2 A 466 361 -105 1.291
S2Cl2 Disulfur dichloride 3 A 202 134 -68 1.505
S2Cl2 Disulfur dichloride 4 A 95 62 -33 1.534
S2Cl2 Disulfur dichloride 6 B 244 163 -81 1.493
Cl3PO Phosphoryl chloride 2 A1 481 325 -156 1.480
Cl3PO Phosphoryl chloride 3 A1 266 181 -85 1.471
Cl3PO Phosphoryl chloride 4 E 590 411 -179 1.437
Cl3PO Phosphoryl chloride 5 E 333 244 -89 1.363
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.458
SiCl4 Silane, tetrachloro- 1 A1 424 337 -87 1.259
SiCl4 Silane, tetrachloro- 4 T2 221 184 -37 1.201
PCl5 Phosphorus pentachloride 1 A1' 395 276 -119 1.433
PCl5 Phosphorus pentachloride 2 A1' 370 239 -131 1.551
PCl5 Phosphorus pentachloride 4 A2" 299 211 -88 1.415
PCl5 Phosphorus pentachloride 5 E' 592 427 -165 1.385
PCl5 Phosphorus pentachloride 6 E' 273 186 -87 1.468
PCl5 Phosphorus pentachloride 7 E' 100 56 -44 1.787
PCl5 Phosphorus pentachloride 8 E" 261 181 -80 1.441
O3 Ozone 3 B2 1042 2974 1932 0.350
HBr+ hydrogen bromide cation 1 Σ 2442 2038 -404 1.198
GeCl2 Germanium dichloride 2 A1 160 131 -29 1.225
SiO Silicon monoxide 1 Σ 1242 1007 -235 1.233
NO Nitric oxide 1 Σ 1904 4240 2336 0.449
NO+ nitric oxide cation 1 Σ 2377 1442 -935 1.648
N2O3 Dinitrogen trioxide 2 A' 1652 1234 -418 1.338
N2O3 Dinitrogen trioxide 3 A' 1305 1034 -271 1.262
N2O3 Dinitrogen trioxide 5 A' 627 507 -120 1.236
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.931
N2O3 Dinitrogen trioxide 9 A" 63 188 125 0.335
NS+ nitrogen sulfide cation 1 Σ 1415 791 -624 1.788
FO Oxygen monofluoride 1 Σ 1053 1758 705 0.599
FO Oxygen monofluoride 1 Σ 1053 1758 705 0.599
FO Oxygen monofluoride 1 Σ 1053 1758 705 0.599
FO Oxygen monofluoride 1 Σ 1053 1758 705 0.599
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.318
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.318
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.318
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.318
MgOH magnesium hydroxide 3 Π 188 322 134 0.584
PO2 Phosphorus dioxide 3 B2 1328 1913 585 0.694
CaOH Calcium monohydroxide 2 Σ 353 603 250 0.585
CaOH Calcium monohydroxide 3 Π 609 405 -204 1.505
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.517
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.517
P2 Phosphorus diatomic 1 Σg 781 470 -311 1.661
P2 Phosphorus diatomic 1 Σg 781 470 -311 1.661
P2 Phosphorus diatomic 1 Σg 781 470 -311 1.661
P2 Phosphorus diatomic 1 Σg 781 470 -311 1.661
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.517
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.517
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.330
N2O4 Dinitrogen tetroxide 12 B3u 425 347 -78 1.223
Se2 Selenium diatomic 1 Σg 385 276 -109 1.394
AsP Arsenic monophosphide 1 Σ 604 377 -227 1.600
PS phosphorus sulfide 1 Σ 739 351 -388 2.108
PS+ phosphorus monosulfide cation 1 Σ 845 497 -347 1.699
CP Carbon monophosphide 1 Σ 1240 956 -284 1.298
SiS silicon monosulfide 1 Σ 750 595 -154 1.259
N2O4 Dinitrogen tetroxide 9 B2u 265 124 -141 2.143
S3 Sulfur trimer 1 A1 581 435 -146 1.336
S3 Sulfur trimer 2 A1 281 197 -84 1.429
Si2 Silicon diatomic 1 Σg 511 365 -146 1.401
N2O4 Dinitrogen tetroxide 5 B1u 1261 995 -266 1.267
N2O4 Dinitrogen tetroxide 1 Ag 1383 1134 -249 1.220
NO2 Nitrogen dioxide 3 B2 1618 3081 1463 0.525
P2H4 H2PPH2 6 A 437 354 -83 1.235
P2H4 H2PPH2 7 A 169 140 -29 1.206
OClO Chlorine dioxide 3 B2 1110 651 -459 1.705
OClO Chlorine dioxide 2 A1 448 335 -112 1.335
OClO Chlorine dioxide 1 A1 946 706 -239 1.339
SiH3Cl chlorosilane 3 A1 551 437 -114 1.262
F3PO Phosphoryl fluoride 5 E 482 378 -104 1.275
F3PO Phosphoryl fluoride 6 E 336 280 -56 1.202
HBr hydrogen bromide 1 Σ 2649 2240 -409 1.183
NCl3 nitrogen trichloride 4 E 257 199 -58 1.292
NCl3 nitrogen trichloride 3 E 642 532 -110 1.207
NCl3 nitrogen trichloride 2 A1 349 278 -71 1.255
NCl3 nitrogen trichloride 1 A1 538 433 -105 1.241
SiHCl3 Trichlorosilane 5 E 600 499 -101 1.202
SiHCl3 Trichlorosilane 3 A1 254 206 -48 1.232
SiHCl3 Trichlorosilane 2 A1 499 401 -98 1.245
SiCl2 Dichlorosilylene 3 B2 509 407 -102 1.250
AlCl Aluminum monochloride 1 Σ 482 401 -81 1.203
Cl2O Dichlorine monoxide 2 A1 296 243 -53 1.216
Cl2O Dichlorine monoxide 1 A1 639 515 -124 1.241
ICl Iodine monochloride 1 Σ 384 310 -75 1.241
ClF+ clorine monofluoride cation 1 Σ 870 1625 755 0.535
Li2O dilithium oxide 3 Πu 112 76 -36 1.475
NS Mononitrogen monosulfide 1 Σ 1219 685 -534 1.779
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 922 -601 1.652
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 344 -79 1.230
SF5Cl sulfur chloropentafluoride 3 A1 602 460 -142 1.308
SF5Cl sulfur chloropentafluoride 4 A1 402 274 -128 1.469
SF5Cl sulfur chloropentafluoride 5 B1 625 354 -271 1.764
SF5Cl sulfur chloropentafluoride 7 B2 505 222 -283 2.277
SF5Cl sulfur chloropentafluoride 9 E 579 414 -165 1.399
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.487
SF5Cl sulfur chloropentafluoride 11 E 397 161 -236 2.466
SF2 sulfur difluoride 2 A1 355 290 -65 1.225
C3 carbon trimer 3 Πu 63 -132 -196 -0.479
P4 Phosphorus tetramer 1 A1 601 432 -168 1.389
P4 Phosphorus tetramer 2 E 361 249 -112 1.450
P4 Phosphorus tetramer 3 T2 467 315 -152 1.485
BrCl Bromine monochloride 1 Σ 444 360 -84 1.234
S3- Sulfur trimer anion 3 B2 594 -1213 -1808 -0.490
HOClO Chlorous acid 3 A 978 742 -237 1.319
HOClO Chlorous acid 4 A 592 380 -212 1.557
ClNO2 Nitryl chloride 1 A1 1267 1027 -241 1.235
ClNO2 Nitryl chloride 3 A1 364 269 -95 1.351
S8 Octasulfur 11 E3 248 168 -80 1.474
S8 Octasulfur 10 E3 437 354 -83 1.234
S8 Octasulfur 9 E2 56 44 -12 1.280
S8 Octasulfur 8 E2 152 108 -44 1.412
S8 Octasulfur 7 E2 475 368 -107 1.291
S8 Octasulfur 6 E1 191 130 -61 1.469
S8 Octasulfur 5 E1 471 353 -118 1.334
S8 Octasulfur 4 B2 243 169 -74 1.434
S8 Octasulfur 3 B1 411 338 -73 1.217
SiCl Clorosilylidyne 1 Σ 536 408 -127 1.312
S8 Octasulfur 2 A1 218 144 -74 1.517
S8 Octasulfur 1 A1 475 352 -123 1.349
H3O+ hydronium 2 A1 954 341 -613 2.797
ClNO2 Nitryl chloride 4 B1 652 523 -129 1.246
HNO Nitrosyl hydride 3 A' 1501 999 -502 1.502
ClNO2 Nitryl chloride 6 B2 408 301 -107 1.357
PO- phosphorus monoxide anion 1 Σ 1000 777 -223 1.286
PO+ phosphorus monoxide cation 1 Σ 1405 948 -457 1.482
AlO Aluminum monoxide 1 Σ 979 799 -180 1.225
ClONO2 Chlorine nitrate 6 A' 434 348 -86 1.247
ClONO2 Chlorine nitrate 7 A' 273 212 -62 1.292
ClONO2 Chlorine nitrate 8 A" 711 577 -135 1.234
ClONO2 Chlorine nitrate 9 A" 124 95 -29 1.304
SiCl2 Dichlorosilylene 1 A1 522 409 -113 1.276
SiCl2 Dichlorosilylene 2 A1 201 152 -48 1.318
CaCl calcium monochloride 1 Σ 368 294 -74 1.250
N2H2 trans-diazine 3 Ag 1529 1092 -437 1.400
PN Phosphorus mononitride 1 Σ 1337 822 -515 1.626
NH2- amino anion 3 B2 3190 2655 -536 1.202
BBr Boron monobromide 1 Σ 684 523 -161 1.308
BCl boron monochloride 1 Σ 840 628 -212 1.338
SiH- silicon monohydride anion 1 Σ 2175 1678 -497 1.297
SiH- silicon monohydride anion 1 Σ 2175 1677 -498 1.297
SiH- silicon monohydride anion 1 Σ 2175 1678 -497 1.297
SiH- silicon monohydride anion 1 Σ 2175 1677 -498 1.297
OBrO OBrO 3 B2 849 677 -171 1.253
HPO HPO 2 A' 1188 942 -246 1.261
S2 Sulfur diatomic 1 Σg 726 438 -288 1.657
GeH2 germylene 1 A1 1856 879 -977 2.112
H2OH2O water dimer 6 A' 311 507 196 0.613
H2OH2O water dimer 6 A' 311 507 196 0.613
H2OH2O water dimer 7 A' 143 268 125 0.533
H2OH2O water dimer 7 A' 143 268 125 0.533
H2OH2O water dimer 8 A' 103 208 105 0.495
H2OH2O water dimer 8 A' 103 208 105 0.495
H2OH2O water dimer 10 A" 523 811 288 0.645
H2OH2O water dimer 10 A" 523 811 288 0.645
CaF Calcuium monofluoride 1 Σ 581 467 -114 1.244
SO+ sulfur monoxide cation 1 Σ 1360 758 -602 1.794
BrF+ bromine fluoride cation 1 Σ 750 1267 517 0.592
PO Phosphorus monoxide 1 Σ 1233 611 -622 2.019
PO Phosphorus monoxide 1 Σ 1233 611 -622 2.018
PO Phosphorus monoxide 1 Σ 1233 611 -622 2.019
PO Phosphorus monoxide 1 Σ 1233 611 -622 2.018
ClONO2 Chlorine nitrate 2 A' 1293 1019 -273 1.268
FO2 Dioxygen monofluoride 1 A' 1487 5807 4320 0.256
FO2 Dioxygen monofluoride 2 A' 579 1135 556 0.510
NH2- amino anion 1 A1 3122 2600 -522 1.201
SiCl3 trichlorosilyl radical 1 A1 470 376 -94 1.251
SiCl3 trichlorosilyl radical 3 E 582 480 -102 1.213
SSO Disulfur monoxide 3 A' 380 283 -97 1.342
BrOBr Bromine oxide 1 A1 533 425 -108 1.253
SCN thiocyanato radical 1 Σ 1942 2802 859 0.693
SCN thiocyanato radical 2 Σ 762 615 -147 1.239
PCl phosphorus chloride 1 Σ 577 443 -134 1.302
PN+ phosphorus nitride cation 1 Σ 1200 869 -331 1.380
H2OH2O water dimer 11 A" 108 214 106 0.505
H2OH2O water dimer 11 A" 108 214 106 0.505
H2OH2O water dimer 12 A" 88 132 44 0.667
H2OH2O water dimer 12 A" 88 132 44 0.667
F3- trifluoride anion 2 Σu 550 786 236 0.699
H2POH Phosphinous acid 9 A" 375 210 -165 1.783
AsN Arsenic mononitride 1 Σ 1069 682 -386 1.566
H3+ hydrogen trimer cation 1 A1' 3178 3580 401 0.888
SF3 Sulfur trifluoride 5 A" 682 999 317 0.683
ZnCH3 Zinc monomethyl 6 E 315 610 295 0.516
ONONO Nitrosyl nitrite 1 A1 1740 1161 -579 1.499
ONONO Nitrosyl nitrite 6 B1 140 110 -30 1.275
ONONO Nitrosyl nitrite 7 B2 1697 1118 -579 1.518
ONONO Nitrosyl nitrite 8 B2 705 567 -137 1.242
Al2 Aluminum diatomic 1 Σg 286 445 159 0.642
Mg2 Magnesium diatomic 1 Σg 51 327 276 0.156
Mg2 Magnesium diatomic 1 Σg 51 327 276 0.156
Mg2 Magnesium diatomic 1 Σg 51 327 276 0.156
Mg2 Magnesium diatomic 1 Σg 51 327 276 0.156
BrONO Bromine nitrite 2 A' 836 687 -149 1.217
BrONO Bromine nitrite 1 A' 1723 1178 -545 1.463
NNS Nitrogen sulfide 1 Σ 2048 1429 -618 1.433