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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=FULL/3-21G
Calculated values were scaled by 0.9548.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 370 111 0.699
CH3COOH Acetic acid 11 A' 657 541 -116 1.213
CH3OH Methyl alcohol 12 A" 200 366 166 0.546
CH3OH Methyl alcohol 12 A" 200 366 166 0.546
CH3OH Methyl alcohol 12 A" 200 366 166 0.546
CH3OH Methyl alcohol 12 A" 200 366 166 0.546
CH3COCH3 Acetone 12 A2 77 111 34 0.696
CHCl3 Chloroform 2 A1 680 561 -119 1.211
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 538 -134 1.250
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 305 -77 1.253
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 254 -54 1.212
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 566 -129 1.227
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 229 -104 1.457
C2H2 Acetylene 4 Πg 612 484 -128 1.264
CH3CCH propyne 10 E 328 238 -90 1.377
CH3SCH3 Dimethyl sulfide 7 A1 282 234 -48 1.204
HNCO Isocyanic acid 6 A" 656 540 -116 1.215
CH2CCl2 Ethene, 1,1-dichloro- 4 A1 603 502 -101 1.202
CH3NO2 Methane, nitro- 9 A' 603 501 -102 1.202
CH3COCl Acetyl Chloride 8 A' 604 502 -102 1.203
CH3COCl Acetyl Chloride 9 A' 445 342 -103 1.302
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 1.246
CHF2Cl difluorochloromethane 4 A' 812 668 -144 1.215
CHF2Cl difluorochloromethane 6 A' 413 330 -83 1.251
CHF2Cl difluorochloromethane 9 A" 366 303 -63 1.208
C3F8 perfluoropropane 13 A2 276 203 -73 1.363
CBr2F2 Methane, dibromodifluoro- 3 A1 140 293 153 0.479
CBrCl3 Methane, bromotrichloro- 2 A1 422 347 -75 1.217
CH3COOCH3 methyl acetate 26 A" 136 97 -39 1.398
CH3COOCH3 methyl acetate 27 A" 110 86 -24 1.273
CH3OCHO methyl formate 18 A" 130 88 -42 1.479
C3H6O 2-Propen-1-ol 22 A 377 300 -77 1.256
C3H6O 2-Propen-1-ol 24 A 188 94 -94 2.002
C2H2O2 Ethanedial 7 Au 127 194 67 0.654
CO2 Carbon dioxide 3 Πu 667 527 -140 1.266
C5H8 Cyclopentene 18 A' 254 130 -124 1.958
CHClCHCl Ethene, 1,2-dichloro-, (E)- 11 Bu 828 687 -141 1.205
C2H2N4 sym-tetrazine 2 Ag 1415 1169 -246 1.211
C2H2N4 sym-tetrazine 3 Ag 1009 798 -211 1.264
C2H2N4 sym-tetrazine 13 B2u 883 669 -214 1.320
CH2NN diazomethane 6 B1 406 253 -153 1.604
COFCl Carbonic chloride fluoride 4 A' 501 394 -107 1.272
COFCl Carbonic chloride fluoride 5 A' 415 340 -75 1.220
Cl2CS Thiophosgene 2 A1 505 397 -108 1.273
Cl2CS Thiophosgene 5 B2 816 647 -169 1.262
C2H3NO3 Oxamic acid 21 A" 162 110 -52 1.471
C2H3NO3 Oxamic acid 3 A' 2600 3346 746 0.777
C4H6O2 2,3-Butanedione 21 Bg 240 94 -146 2.545
C4H6O2 2,3-Butanedione 16 Au 48 70 22 0.683
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 801 -183 1.228
C2H3NO3 Oxamic acid 17 A" 815 638 -177 1.277
C2H3NO3 Oxamic acid 18 A" 745 612 -133 1.218
CH3CCCH3 2-Butyne 12 E' 213 176 -37 1.211
CH3CCCH3 2-Butyne 16 E" 371 205 -166 1.812
ClCN chlorocyanogen 2 Σ 744 601 -143 1.239
C3H6O Oxetane 7 A1 1018 805 -213 1.265
C3H6O Oxetane 8 A1 908 746 -162 1.217
C3H6O Oxetane 18 B1 90 25 -65 3.649
C3H6O Oxetane 23 B2 1228 924 -304 1.330
Zn(CH3)2 dimethyl zinc 11 E' 134 -99 -233 -1.360
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.273
C5H8 1,4-Pentadiene 16 A 137 298 161 0.459
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 178 -49 1.276
CH2FCl fluorochloromethane 5 A' 760 614 -146 1.238
CH2FCl fluorochloromethane 6 A' 385 311 -74 1.239
COBr2 Carbonic dibromide 4 B1 757 477 -280 1.588
COBr2 Carbonic dibromide 6 B2 512 314 -198 1.631
CH3ONO Methyl nitrite 5 A' 1408 1120 -288 1.257
CH3SSCH3 Disulfide, dimethyl 10 A 509 398 -111 1.279
CH3SSCH3 Disulfide, dimethyl 11 A 240 186 -54 1.287
CH3SSCH3 Disulfide, dimethyl 13 A 117 75 -42 1.556
CH3SSCH3 Disulfide, dimethyl 23 B 274 218 -56 1.254
C6H8 1,4-Cyclohexadiene 19 B1u 108 62 -46 1.745
CH2D2 methane-d2 6 B1 3013 2256 -757 1.336
CH2D2 methane-d2 8 B2 2234 3050 816 0.733
MgO magnesium oxide 1 Σ 785 1195 410 0.657
LiOH lithium hydroxide 3 Π 257 453 196 0.566
CDCl3 trichloromethane-d 2 A1 659 545 -114 1.210
CDCl3 trichloromethane-d 3 A1 369 306 -63 1.204
C4H4 cyclobutadiene 14 B2u 719 576 -143 1.248
GeO2 Germanium dioxide 3 Πu 196 -108 -303 -1.813
FCN Cyanogen fluoride 3 Π 451 356 -94 1.265
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" 456 336 -120 1.359
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 336 -120 1.359
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 336 -120 1.359
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 336 -120 1.359
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.541
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.542
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.541
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.542
CN Cyano radical 1 Σ 2069 2499 430 0.828
CCl2 dichloromethylene 3 B2 758 546 -212 1.388
CCl2 dichloromethylene 2 A1 335 265 -70 1.263
CCl2 dichloromethylene 1 A1 730 579 -151 1.260
C2H5 Ethyl radical 9 A' 528 433 -95 1.218
HCO Formyl radical 1 A' 2434 3032 598 0.803
SO2F2 Sulfuryl fluoride 3 A1 544 416 -128 1.308
SO2F2 Sulfuryl fluoride 4 A1 385 273 -112 1.412
SO2F2 Sulfuryl fluoride 5 A2 388 279 -109 1.390
SO2F2 Sulfuryl fluoride 7 B1 539 372 -167 1.450
SO2F2 Sulfuryl fluoride 9 B2 553 405 -148 1.365
CH3 Methyl radical 2 A2" 606 408 -199 1.488
CH3 Methyl radical 2 A2" 606 408 -199 1.488
CH3 Methyl radical 2 A2" 606 408 -199 1.488
CH3 Methyl radical 2 A2" 606 408 -199 1.488
H2CCCCH2 Butatriene 10 B2g 544 211 -333 2.583
H2CCCCH2 Butatriene 16 B3g 330 227 -103 1.452
H2CCCCH2 Butatriene 18 B3u 215 178 -37 1.210
C2H Ethynyl radical 3 Π 372 773 401 0.481
CS carbon monosulfide 1 Σ 1285 1053 -232 1.221
OH Hydroxyl radical 1 Σ 3738 3225 -512 1.159
OH+ hydoxyl cation 1 Σ 3113 2695 -419 1.155
CCl carbon monochloride 1 Σ 877 626 -251 1.401
CH2CHO Vinyloxy radical 10 A" 703 1027 324 0.684
SF6 Sulfur Hexafluoride 4 T1u 616 453 -162 1.357
SF6 Sulfur Hexafluoride 5 T2g 525 384 -141 1.366
SF6 Sulfur Hexafluoride 6 T2u 347 251 -96 1.385
COHCl Formyl chloride 4 A' 739 571 -168 1.295
COHCl Formyl chloride 5 A' 457 342 -115 1.335
CH2OH Hydroxymethyl radical 8 A 482 709 227 0.680
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.542
CH3CO Acetyl radical 3 A' 1875 2401 526 0.781
CCl3 Trichloromethyl radical 3 E 898 741 -157 1.212
SeS- selenium monosulfide anion 1 Σ 469 375 -94 1.251
OH- hydroxide anion 1 Σ 3738 2692 -1047 1.389
CCl+ carbon monochloride cation 1 Σ 1175 900 -275 1.305
SiH2Cl2 dichlorosilane 3 A1 527 425 -102 1.241
SiH2Cl2 dichlorosilane 9 B2 590 482 -108 1.224
HCl Hydrogen chloride 1 Σ 2991 2558 -432 1.169
HF Hydrogen fluoride 1 Σ 4138 3585 -553 1.154
HNO3 Nitric acid 4 A' 1325 1079 -246 1.227
HNO3 Nitric acid 7 A' 579 469 -110 1.234
HNO3 Nitric acid 8 A" 762 623 -139 1.223
SOCl2 thionyl chloride 5 A" 455 307 -148 1.482
SOCl2 thionyl chloride 6 A" 284 196 -88 1.452
SO2 Sulfur dioxide 1 A1 1151 901 -250 1.278
SO2 Sulfur dioxide 2 A1 518 412 -105 1.256
SO3 Sulfur trioxide 1 A1' 1065 873 -192 1.220
SO3 Sulfur trioxide 2 A2" 498 301 -197 1.653
SO3 Sulfur trioxide 4 E' 530 407 -123 1.301
N2 Nitrogen diatomic 1 Σg 2359 1765 -594 1.336
N2 Nitrogen diatomic 1 Σg 2359 1765 -594 1.336
N2 Nitrogen diatomic 1 Σg 2359 1765 -594 1.336
N2 Nitrogen diatomic 1 Σg 2359 1765 -594 1.336
O2 Oxygen diatomic 1 Σg 1580 921 -660 1.716
Cl2 Chlorine diatomic 1 Σg 560 428 -131 1.307
Cl2 Chlorine diatomic 1 Σg 560 428 -132 1.308
Cl2 Chlorine diatomic 1 Σg 560 428 -131 1.307
Cl2 Chlorine diatomic 1 Σg 560 428 -132 1.308
C2Cl2 dichloroacetylene 4 Πg 333 525 192 0.635
C2Cl2+ dichloroacetylene cation 4 Πg 318 550 232 0.578
C2Cl2+ dichloroacetylene cation 5 Πu 233 191 -42 1.221
HN3 hydrogen azide 6 A" 607 486 -121 1.250
F2O Difluorine monoxide 2 A1 461 370 -91 1.244
SiO2 silicon dioxide 3 Πu 273 40 -232 6.733
BF3+ boron trifluoride cation 3 E' 1662 2080 418 0.799
PCl3 Phosphorus trichloride 1 A1 504 385 -119 1.311
PCl3 Phosphorus trichloride 2 A1 252 178 -74 1.413
PCl3 Phosphorus trichloride 3 E 482 389 -93 1.238
PCl3 Phosphorus trichloride 4 E 198 135 -63 1.470
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
HNO2 Nitrous acid 2 A' 1700 1256 -444 1.354
HN3 hydrogen azide 4 A' 1151 884 -266 1.301
HClO4 perchloric acid 2 A' 1307 1046 -261 1.250
HClO4 perchloric acid 3 A' 1180 910 -270 1.297
HClO4 perchloric acid 4 A' 1038 783 -255 1.326
HClO4 perchloric acid 5 A' 711 499 -212 1.424
HClO4 perchloric acid 6 A' 569 388 -181 1.465
HClO4 perchloric acid 7 A' 548 338 -210 1.622
HClO4 perchloric acid 8 A' 405 237 -168 1.711
HClO4 perchloric acid 9 A" 1242 918 -324 1.353
HClO4 perchloric acid 10 A" 576 395 -181 1.460
HClO4 perchloric acid 11 A" 408 261 -147 1.562
KF Potassium Fluoride 1 Σ 428 351 -77 1.219
HClO4 perchloric acid 12 A" 191 -205 -396 -0.930
HCl+ hydrogen chloride cation 1 Σ 2674 2248 -426 1.189
IBr Iodine monobromide 1 Σ 269 223 -46 1.204
ClF+ clorine monofluoride cation 1 Σ 870 1626 756 0.535
SOCl2 thionyl chloride 2 A' 492 306 -186 1.608
SOCl2 thionyl chloride 3 A' 344 215 -129 1.596
SOCl2 thionyl chloride 4 A' 194 80 -114 2.426
SF4 Sulfur tetrafluoride 3 A1 532 436 -96 1.221
SF4 Sulfur tetrafluoride 4 A1 228 127 -101 1.796
ICl Iodine monochloride 1 Σ 384 310 -74 1.240
AsH3+ Arsine cation 2 A1 452 655 203 0.690
BeF2 Beryllium fluoride 3 Πu 343 258 -84 1.326
MgF2 Magnesium fluoride 3 Πu 165 127 -38 1.298
F2SO Thionyl Fluoride 3 A' 530 415 -116 1.279
F2SO Thionyl Fluoride 4 A' 378 268 -110 1.412
F2SO Thionyl Fluoride 6 A" 393 307 -85 1.277
FOOF Perfluoroperoxide 1 A 1210 878 -332 1.378
FOOF Perfluoroperoxide 4 A 202 135 -67 1.499
FOOF Perfluoroperoxide 5 B 614 889 275 0.691
NF3 Nitrogen trifluoride 2 A1 647 525 -122 1.233
NF3 Nitrogen trifluoride 4 E 492 387 -105 1.273
ClF3 Chlorine trifluoride 6 B2 442 292 -150 1.512
SiO Silicon monoxide 1 Σ 1242 1007 -234 1.232
NO Nitric oxide 1 Σ 1904 4242 2338 0.449
NO2 Nitrogen dioxide 3 B2 1618 3080 1462 0.525
BrF5 bromine pentafluoride 4 B1 312 249 -63 1.254
BrF5 bromine pentafluoride 6 B2 281 191 -90 1.473
BrF5 bromine pentafluoride 8 E 415 333 -82 1.246
BrF5 bromine pentafluoride 9 E 237 184 -53 1.287
ClF3 Chlorine trifluoride 1 A1 752 556 -196 1.353
ClF3 Chlorine trifluoride 2 A1 529 363 -166 1.458
ClF3 Chlorine trifluoride 3 A1 328 221 -107 1.486
ClF3 Chlorine trifluoride 4 B1 328 224 -104 1.467
N2O3 Dinitrogen trioxide 5 A' 627 508 -119 1.235
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.927
N2O3 Dinitrogen trioxide 9 A" 63 189 126 0.334
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 1 A1 525 395 -130 1.329
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.521
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.521
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.521
SCl2 Sulfur dichloride 2 A1 208 137 -71 1.521
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.317
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.317
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.317
SCl2 Sulfur dichloride 3 B2 535 406 -129 1.317
Cl2O Dichlorine monoxide 1 A1 639 515 -124 1.241
Cl2O Dichlorine monoxide 2 A1 296 244 -52 1.215
NS Mononitrogen monosulfide 1 Σ 1219 686 -533 1.778
Li2O dilithium oxide 3 Πu 112 76 -36 1.475
C3 carbon trimer 3 Πu 63 -129 -193 -0.490
OClO Chlorine dioxide 1 A1 946 706 -239 1.339
OClO Chlorine dioxide 2 A1 448 335 -112 1.335
OClO Chlorine dioxide 3 B2 1110 651 -459 1.705
MgOH magnesium hydroxide 3 Π 188 326 138 0.577
CaOH Calcium monohydroxide 2 Σ 353 597 244 0.591
CaOH Calcium monohydroxide 3 Π 609 424 -185 1.437
P2 Phosphorus diatomic 1 Σg 781 468 -313 1.669
P2 Phosphorus diatomic 1 Σg 781 468 -313 1.669
N2O Nitrous oxide 1 Σ 2224 1807 -417 1.231
N2O Nitrous oxide 2 Σ 1285 981 -304 1.310
N2O Nitrous oxide 3 Π 589 461 -128 1.277
S2Cl2 Disulfur dichloride 1 A 546 385 -161 1.418
S2Cl2 Disulfur dichloride 2 A 466 361 -105 1.290
S2Cl2 Disulfur dichloride 3 A 202 134 -68 1.508
S2Cl2 Disulfur dichloride 4 A 95 62 -33 1.536
CP Carbon monophosphide 1 Σ 1240 956 -283 1.296
SiS silicon monosulfide 1 Σ 750 595 -155 1.260
S2Cl2 Disulfur dichloride 6 B 244 163 -81 1.496
SiHCl3 Trichlorosilane 2 A1 499 401 -98 1.245
SiHCl3 Trichlorosilane 3 A1 254 206 -48 1.233
FNO Nitrosyl fluoride 1 A' 1844 1213 -631 1.520
SiHCl3 Trichlorosilane 5 E 600 499 -101 1.201
Si2 Silicon diatomic 1 Σg 511 363 -148 1.406
NCl3 nitrogen trichloride 1 A1 538 433 -105 1.242
NCl3 nitrogen trichloride 2 A1 349 278 -71 1.255
NCl3 nitrogen trichloride 3 E 642 532 -110 1.207
NCl3 nitrogen trichloride 4 E 257 199 -58 1.292
ClNO2 Nitryl chloride 1 A1 1267 1027 -240 1.234
ClNO2 Nitryl chloride 3 A1 364 269 -95 1.351
ClNO2 Nitryl chloride 4 B1 652 523 -129 1.246
ClNO2 Nitryl chloride 6 B2 408 301 -107 1.357
O3 Ozone 3 B2 1042 2975 1933 0.350
HBr hydrogen bromide 1 Σ 2649 2239 -410 1.183
HBr+ hydrogen bromide cation 1 Σ 2442 2037 -405 1.199
NS+ nitrogen sulfide cation 1 Σ 1415 791 -624 1.789
SiH3Cl chlorosilane 3 A1 551 437 -114 1.262
FO Oxygen monofluoride 1 Σ 1053 2131 1078 0.494
FO Oxygen monofluoride 1 Σ 1053 1759 706 0.599
FO Oxygen monofluoride 1 Σ 1053 2131 1078 0.494
FO Oxygen monofluoride 1 Σ 1053 1759 706 0.599
GeCl2 Germanium dichloride 2 A1 160 131 -29 1.225
PO2 Phosphorus dioxide 3 B2 1328 1916 588 0.693
NO+ nitric oxide cation 1 Σ 2377 1443 -934 1.648
P2 Phosphorus diatomic 1 Σg 781 468 -313 1.669
P2 Phosphorus diatomic 1 Σg 781 468 -313 1.669
P4 Phosphorus tetramer 1 A1 601 433 -168 1.387
P4 Phosphorus tetramer 2 E 361 249 -111 1.447
AlCl Aluminum monochloride 1 Σ 482 401 -80 1.201
P4 Phosphorus tetramer 3 T2 467 315 -152 1.482
Se2 Selenium diatomic 1 Σg 385 276 -109 1.394
AsP Arsenic monophosphide 1 Σ 604 376 -228 1.604
PS phosphorus sulfide 1 Σ 739 350 -389 2.110
PS+ phosphorus monosulfide cation 1 Σ 845 496 -349 1.703
S8 Octasulfur 1 A1 475 352 -123 1.348
S3 Sulfur trimer 1 A1 581 435 -146 1.334
S3 Sulfur trimer 2 A1 281 196 -85 1.431
S8 Octasulfur 2 A1 218 143 -75 1.521
S8 Octasulfur 3 B1 411 338 -73 1.215
S8 Octasulfur 4 B2 243 169 -74 1.439
S8 Octasulfur 5 E1 471 354 -117 1.332
S8 Octasulfur 6 E1 191 130 -61 1.473
S8 Octasulfur 7 E2 475 369 -106 1.289
S8 Octasulfur 8 E2 152 107 -45 1.415
S8 Octasulfur 9 E2 56 44 -12 1.285
S8 Octasulfur 10 E3 437 355 -82 1.232
S8 Octasulfur 11 E3 248 168 -80 1.478
N2O3 Dinitrogen trioxide 2 A' 1652 1235 -417 1.338
N2O3 Dinitrogen trioxide 3 A' 1305 1035 -270 1.261
P2H4 H2PPH2 6 A 437 354 -83 1.235
P2H4 H2PPH2 7 A 169 140 -29 1.210
HPO HPO 2 A' 1188 942 -246 1.261
SO+ sulfur monoxide cation 1 Σ 1360 758 -602 1.794
BrCl Bromine monochloride 1 Σ 444 360 -84 1.234
BrF+ bromine fluoride cation 1 Σ 750 1266 516 0.593
H2S2 HSSH 3 A 515 399 -115 1.288
H2S2 HSSH 4 A 417 303 -115 1.380
SiCl Clorosilylidyne 1 Σ 536 409 -127 1.311
PO- phosphorus monoxide anion 1 Σ 1000 778 -222 1.285
PO+ phosphorus monoxide cation 1 Σ 1405 949 -456 1.481
SiCl2 Dichlorosilylene 1 A1 522 409 -113 1.276
SiCl2 Dichlorosilylene 2 A1 201 152 -49 1.321
AlO Aluminum monoxide 1 Σ 979 800 -180 1.225
SiCl2 Dichlorosilylene 3 B2 509 408 -102 1.250
S3- Sulfur trimer anion 3 B2 594 -1217 -1812 -0.488
CaCl calcium monochloride 1 Σ 368 294 -74 1.251
NH2- amino anion 1 A1 3122 2601 -521 1.200
NH2- amino anion 3 B2 3190 2656 -534 1.201
SF5Cl sulfur chloropentafluoride 10 E 441 297 -144 1.485
SF5Cl sulfur chloropentafluoride 11 E 397 161 -236 2.465
SF2 sulfur difluoride 2 A1 355 290 -65 1.224
HOClO Chlorous acid 3 A 978 743 -236 1.318
HOClO Chlorous acid 4 A 592 379 -212 1.560
PCl phosphorus chloride 1 Σ 577 444 -133 1.299
PN Phosphorus mononitride 1 Σ 1337 822 -515 1.627
H3O+ hydronium 2 A1 954 344 -610 2.774
HNO Nitrosyl hydride 3 A' 1501 1000 -501 1.501
PO Phosphorus monoxide 1 Σ 1233 611 -622 2.017
PO Phosphorus monoxide 1 Σ 1233 612 -622 2.016
PO Phosphorus monoxide 1 Σ 1233 611 -622 2.017
PO Phosphorus monoxide 1 Σ 1233 612 -622 2.016
ClONO2 Chlorine nitrate 2 A' 1293 1020 -273 1.268
ClONO2 Chlorine nitrate 6 A' 434 348 -86 1.246
ClONO2 Chlorine nitrate 7 A' 273 212 -62 1.291
ClONO2 Chlorine nitrate 8 A" 711 577 -134 1.233
ClONO2 Chlorine nitrate 9 A" 124 95 -29 1.302
BBr Boron monobromide 1 Σ 684 523 -162 1.309
BCl boron monochloride 1 Σ 840 627 -213 1.340
S2 Sulfur diatomic 1 Σg 726 437 -288 1.659
N2H2 trans-diazine 3 Ag 1529 1093 -436 1.399
SiH- silicon monohydride anion 1 Σ 2175 1677 -498 1.297
SiH- silicon monohydride anion 1 Σ 2175 1677 -498 1.297
SiH- silicon monohydride anion 1 Σ 2175 1677 -498 1.297
SiH- silicon monohydride anion 1 Σ 2175 1677 -498 1.297
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 602 461 -141 1.307
SF5Cl sulfur chloropentafluoride 4 A1 402 274 -128 1.467
SF5Cl sulfur chloropentafluoride 5 B1 625 355 -270 1.762
SF5Cl sulfur chloropentafluoride 7 B2 505 222 -283 2.274
SF5Cl sulfur chloropentafluoride 9 E 579 414 -165 1.397
SCN thiocyanato radical 1 Σ 1942 2804 861 0.693
SCN thiocyanato radical 2 Σ 762 615 -147 1.238
PN+ phosphorus nitride cation 1 Σ 1200 870 -330 1.380
AsN Arsenic mononitride 1 Σ 1069 685 -384 1.560
Mg2 Magnesium diatomic 1 Σg 51 329 278 0.155
Mg2 Magnesium diatomic 1 Σg 51 329 278 0.155
Mg2 Magnesium diatomic 1 Σg 51 329 278 0.155
Mg2 Magnesium diatomic 1 Σg 51 329 278 0.155
SF3 Sulfur trifluoride 5 A" 682 1000 318 0.682
ClS2 Sulfur chloride 1 A' 662 1302 640 0.509
SiCl3 trichlorosilyl radical 1 A1 470 376 -94 1.251
SiCl3 trichlorosilyl radical 3 E 582 480 -102 1.213
BrONO Bromine nitrite 1 A' 1723 1179 -545 1.462
BrONO Bromine nitrite 2 A' 836 687 -149 1.216
SSO Disulfur monoxide 3 A' 380 283 -97 1.342
OBrO OBrO 3 B2 849 678 -170 1.251
BrOBr Bromine oxide 1 A1 533 425 -108 1.253
GeH2 germylene 1 A1 1856 878 -978 2.114
H2POH Phosphinous acid 9 A" 375 210 -165 1.784
H3+ hydrogen trimer cation 1 A1' 3178 3581 402 0.888
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
NNS Nitrogen sulfide 1 Σ 2048 1431 -617 1.431
H2OH2O water dimer 6 A' 311 508 197 0.613
H2OH2O water dimer 7 A' 143 268 125 0.533
H2OH2O water dimer 8 A' 103 208 105 0.495
H2OH2O water dimer 10 A" 523 812 289 0.644
H2OH2O water dimer 11 A" 108 214 106 0.505
H2OH2O water dimer 12 A" 88 132 44 0.666
F3- trifluoride anion 2 Σu 550 787 237 0.699
ONONO Nitrosyl nitrite 1 A1 1740 1162 -578 1.498
ONONO Nitrosyl nitrite 6 B1 140 110 -30 1.274
ONONO Nitrosyl nitrite 7 B2 1697 1118 -579 1.518
ONONO Nitrosyl nitrite 8 B2 705 568 -137 1.241