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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 BLYP/3-21G*
Calculated values were scaled by 0.9935.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CCl4 Carbon tetrachloride 3 T2 776 629 -147 1.233
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
C4H10O Ethoxy ethane 12 A1 240 177 -63 1.352
C4H10O Ethoxy ethane 20 A2 137 106 -31 1.286
C4H10O Ethoxy ethane 28 B1 126 93 -33 1.357
CH3CONH2 Acetamide 20 A 259 399 140 0.649
CH3COOH Acetic acid 11 A' 657 534 -123 1.231
CH3COOH Acetic acid 18 torsion A" 93 74 -19 1.261
CH3OH Methyl alcohol 12 torsion A" 200 392 192 0.511
CHCl3 Chloroform 5 E 774 616 -158 1.256
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 546 -126 1.231
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 568 -127 1.224
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 272 -61 1.223
C2H6O2S Dimethyl sulfone 13 A2 326 255 -71 1.281
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.245
CH3CCl3 Ethane, 1,1,1-trichloro- 10 E 724 592 -132 1.223
C2H4+ Ethylene cation 4 torsion Au 84 -607 -691 -0.139
HCN+ hydrogen cyanide cation 3 Π 760 1212 452 0.627
CH2BrCl Methane, bromochloro- 4 A' 744 614 -130 1.212
CH2Cl2 Methylene chloride 9 B2 758 608 -150 1.247
CH2I2 Diiodomethane 3 A1 704 457 -247 1.539
CH2I2 Diiodomethane 4 A1 285 108 -177 2.647
CH2I2 Diiodomethane 7 B1 896 700 -196 1.280
CH2I2 Diiodomethane 9 B2 738 524 -214 1.408
CHONH2 formamide 12 torsion A" 289 449 160 0.643
HNCO Isocyanic acid 4 A' 777 623 -153 1.246
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.485
CHBrCl2 Methane, bromodichloro- 8 A" 754 607 -147 1.243
CH3CHCl2 Ethane, 1,1-dichloro- 16 A" 704 573 -131 1.229
CH3COCl Acetyl Chloride 9 A' 445 364 -81 1.224
CHFCl2 fluorodichloromethane 8 A" 807 619 -188 1.305
CCl2O Phosgene 5 B2 849 659 -190 1.288
CHF2Cl difluorochloromethane 4 A' 812 672 -140 1.209
CHF2Cl difluorochloromethane 6 A' 413 336 -77 1.229
CH3NO2 Methane, nitro- 5 A' 1380 1114 -266 1.239
CBrCl3 Methane, bromotrichloro- 4 E 775 617 -158 1.256
CFCl3 Trichloromonofluoromethane 4 E 847 665 -182 1.274
CF2Cl2 difluorodichloromethane 6 B1 902 712 -190 1.266
CF3Cl Methane, chlorotrifluoro- 3 A1 476 387 -89 1.230
C3F8 perfluoropropane 13 A2 276 202 -74 1.369
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 515 -117 1.227
CH3COOCH3 methyl acetate 26 torsion A" 136 87 -49 1.555
CH3COOCH3 methyl acetate 27 torsion A" 110 33 -77 3.299
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 99 -23 1.236
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 74 -17 1.229
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.490
CH3CH2CH2CH3 Butane 7 Ag 1361 808 -553 1.684
CH3CH2CH2CH3 Butane 35 Bu 964 3009 2045 0.320
C3H6O 2-Propen-1-ol 22 A 377 301 -76 1.254
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.824
CH2ClCHO chloroacetaldehyde 15 torsion A 27 68 41 0.397
CH2ClCHO chloroacetaldehyde 15 A" 59 175 116 0.336
C2H2O2 Ethanedial 7 torsion Au 127 195 68 0.650
CH3OCHO methyl formate 18 torsion A" 130 90 -40 1.445
C3F6 hexafluoropropene 13 A' 289 234 -55 1.237
C3F6 hexafluoropropene 21 A" 60 26 -34 2.271
CH3CH2CHO Propanal 24 torsion A" 135 107 -28 1.266
C4H9N Pyrrolidine 36 A" 65 49 -16 1.323
CO2 Carbon dioxide 3 Πu 667 551 -116 1.210
C5H8 Cyclopentene 18 torsion A' 254 112 -142 2.260
C6H12N2 Triethylenediamine 18 A2" 783 647 -136 1.211
C4H8 cyclobutane 6 torsion A1 199 151 -48 1.321
C2H2N2O Furazan 15 B2 888 633 -255 1.404
CH2N4 1H-Tetrazole 10 A' 969 750 -219 1.292
CH2N4 1H-Tetrazole 11 A' 925 677 -248 1.365
C2H4O3 trioxolane124 19 B 926 756 -170 1.225
C2H4O3 trioxolane124 21 B 193 148 -45 1.307
C2H2N4 sym-tetrazine 5 Au 335 266 -69 1.260
C2H2N4 sym-tetrazine 13 B2u 883 636 -247 1.388
C2H2N4 sym-tetrazine 18 B3u 254 114 -140 2.230
N2H4 Hydrazine 6 A 780 615 -165 1.268
CBr2ClF dibromochlorofluoromethane 2 A' 806 642 -164 1.256
CBrCl2F bromodichlorofluoromethane 7 A" 838 645 -193 1.299
CBrClF2 Methane, bromochlorodifluoro- 2 A' 872 711 -161 1.227
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A 247 202 -45 1.221
C4H6O2 2,3-Butanedione 16 torsion Au 48 -42 -90 -1.147
C4H6O2 2,3-Butanedione 21 torsion Bg 240 -22 -262 -10.867
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 974 -417 1.428
C2N2 Cyanogen 4 Πg 503 778 275 0.647
F2CCCF2 tetrafluoroallene 4 B1 165 135 -30 1.221
Cl2CS Thiophosgene 5 B2 816 620 -196 1.315
C5H12 Propane, 2,2-dimethyl- 12 T1 203 322 119 0.631
C2H3NO3 Oxamic acid 3 A' 2600 3273 673 0.794
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 16 A" 984 812 -172 1.212
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.237
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.415
C3H6O Oxetane 7 A1 1018 809 -209 1.259
C3H6O Oxetane 23 B2 1228 918 -310 1.337
C3O2 Carbon suboxide 7 Πu 61 153 92 0.398
HCNO fulminic acid 5 torsion Π 224 497 273 0.451
CH3OC2H5 Ethane, methoxy- 29 A" 248 205 -43 1.209
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2405 4.567
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 torsion A 102 82 -20 1.246
C5H8 1,4-Pentadiene 17 torsion A 102 82 -20 1.246
CH2FCl fluorochloromethane 5 A' 760 613 -147 1.239
CHFClBr fluorochlorobromomethane 5 A 788 618 -169 1.274
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.305
CBr3Cl tribromochloromethane 1 A1 747 600 -147 1.244
CBr2Cl2 dibromodichloromethane 8 B2 768 607 -161 1.264
CCl3I trichloroiodomethane 4 E 755 604 -151 1.251
CH3NO3 Methyl nitrate 11 A' 578 469 -109 1.232
CH3NO3 Methyl nitrate 16 A" 758 608 -150 1.248
C2H4F2 1,2-difluoroethane 18 Bu 295 218 -77 1.353
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.217
CH3ONO Methyl nitrite 15 torsion A" 186 108 -78 1.717
C6H6 Benzvalene 6 A1 1367 1126 -241 1.214
C6H6 Benzvalene 10 A1 996 764 -232 1.303
H2CS- thioformaldehyde anion 4 B1 450 124 -326 3.615
CH3NO nitrosomethane 7 A' 842 661 -181 1.273
CDCl3 trichloromethane-d 5 E 749 607 -142 1.233
C4H4 cyclobutadiene 14 B2u 719 584 -135 1.231
LiOH lithium hydroxide 3 Π 257 394 137 0.651
NaOH sodium hydroxide 3 torsion Π 300 105 -195 2.857
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.310
CHFClI fluorochloroiodomethane 5 A 764 612 -152 1.249
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
CCl2 dichloromethylene 3 B2 758 540 -218 1.405
CFCl chlorofluoromethylene 2 A' 753 607 -146 1.240
CFCl chlorofluoromethylene 3 A' 447 344 -103 1.299
CF2Cl difluorochloromethyl radical 2 A' 761 620 -141 1.227
CFCl2 dichlorofluoromethyl radical 2 A' 747 502 -245 1.488
CFCl2 dichlorofluoromethyl radical 5 A" 919 724 -195 1.270
FCO+ Carbonyl fluoride cation 3 Π 650 487 -163 1.334
HCCl Chloromethylene 3 A' 812 645 -166 1.258
CH3OO methylperoxy radical 12 torsion A" 170 127 -43 1.338
CH3 Methyl radical 2 torsion A2" 606 482 -124 1.257
HOCO Hydrocarboxyl radical 4 A' 1088 892 -196 1.219
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
ClCO carbonyl monochloride 3 A' 335 235 -100 1.425
HCCN cyanomethylene 4 Π 383 601 218 0.637
HCCN cyanomethylene 5 Π 129 366 237 0.353
ClNO Nitrosyl chloride 1 A' 1800 1462 -338 1.231
CH3SO2NH2 methanesulfonamide 11 A' 689 468 -221 1.472
CH3SO2NH2 methanesulfonamide 12 A' 533 438 -95 1.217
CH3SO2NH2 methanesulfonamide 13 A' 493 373 -120 1.323
OH Hydroxyl radical 1 Σ 3570 3072 -498 1.162
OH+ hydoxyl cation 1 Σ 2956 2536 -420 1.166
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
NF2 Difluoroamino radical 2 A1 573 428 -145 1.339
CCl carbon monochloride 1 Σ 866 708 -159 1.224
CH2Cl chloromethyl radical 4 B1 402 197 -205 2.045
TeO2 Tellurium Dioxide 1 A1 823 233 -590 3.537
SO3 Sulfur trioxide 2 A2" 498 409 -89 1.217
HClO4 perchloric acid 6 A' 569 463 -106 1.228
HClO4 perchloric acid 7 A' 548 428 -120 1.279
HClO4 perchloric acid 8 A' 405 313 -92 1.296
HClO4 perchloric acid 10 A" 576 466 -110 1.237
HClO4 perchloric acid 11 A" 408 322 -86 1.267
HClO4 perchloric acid 12 A" 191 -12 -203 -16.015
ClFO3 Perchloryl fluoride 3 A1 549 436 -113 1.259
ClFO3 Perchloryl fluoride 5 E 589 472 -117 1.248
ClFO3 Perchloryl fluoride 6 E 405 312 -93 1.297
BF3+ boron trifluoride cation 5 B2 1791 1116 -675 1.604
HF Hydrogen fluoride 1 Σ 3961 3431 -530 1.154
H2SO4 Sulfuric acid 7 A 379 309 -69 1.225
H2SO4 Sulfuric acid 8 A 224 104 -120 2.162
H2SO4 Sulfuric acid 15 torsion B 288 199 -88 1.444
H2SO4 Sulfuric acid 15 torsion B 288 199 -88 1.444
HNO3 Nitric acid 4 A' 1325 1073 -252 1.235
HNO3 Nitric acid 7 A' 579 449 -130 1.290
HNO3 Nitric acid 8 A" 762 617 -145 1.235
SOCl2 thionyl chloride 2 A' 492 403 -89 1.222
SOCl2 thionyl chloride 3 A' 344 272 -72 1.264
SOCl2 thionyl chloride 4 A' 194 145 -49 1.342
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 225 -59 1.264
H2O2 Hydrogen peroxide 4 torsion A 371 78 -293 4.739
H2O Water 1 A1 3657 3220 -437 1.136
CuCl Copper monochloride 1 Σ 414 329 -85 1.258
O2+ diatomic oxygen cation 1 Σg 1873 1324 -549 1.415
Cl2 Chlorine diatomic 1 Σg 554 446 -108 1.242
HNO2 Nitrous acid 2 A' 1700 1396 -304 1.217
HN3+ Hydrazoic acid cation 4 A' 850 618 -232 1.376
F2O Difluorine monoxide 2 A1 461 357 -104 1.290
F2SO Thionyl Fluoride 4 A' 378 295 -83 1.281
FOOF Perfluoroperoxide 1 A 1210 911 -299 1.328
GaF3 Gallium trifluoride 4 E' 192 158 -34 1.213
NF3 Nitrogen trifluoride 2 A1 647 484 -163 1.336
NF3 Nitrogen trifluoride 4 E 492 353 -139 1.394
SF4 Sulfur tetrafluoride 3 A1 532 436 -96 1.220
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.261
SF4 Sulfur tetrafluoride 7 B1 353 285 -68 1.240
AsF5 Arsenic pentafluoride 7 E' 123 94 -29 1.311
BeBr2 Beryllium bromide 3 Πu 207 355 148 0.583
BeF2 Beryllium fluoride 3 Πu 343 261 -82 1.312
BrF3 Bromine trifluoride 3 A1 242 186 -56 1.301
BrF3 Bromine trifluoride 6 B2 350 275 -75 1.273
HSO3F Fluorosulfonic acid 8 A 551 456 -95 1.208
HSO3F Fluorosulfonic acid 11 A 390 316 -74 1.235
HSO3F Fluorosulfonic acid 12 A 266 200 -66 1.331
FNO Nitrosyl fluoride 1 A' 1844 1429 -415 1.291
FNO3 Fluorine nitrate 1 A' 1759 1424 -335 1.235
BrF5 bromine pentafluoride 3 A1 369 284 -85 1.297
BrF5 bromine pentafluoride 8 E 415 321 -94 1.293
CaBr2 Calcium dibromide 3 Πu 72 134 62 0.539
ClF3 Chlorine trifluoride 1 A1 752 578 -174 1.301
ClF3 Chlorine trifluoride 3 A1 328 182 -146 1.803
ClF3 Chlorine trifluoride 6 B2 442 273 -169 1.619
HOCl hypochlorous acid 1 A' 3609 3179 -431 1.135
Cl2O Dichlorine monoxide 3 B2 686 519 -167 1.321
SO2Cl2 Sulfuryl chloride 3 A1 408 306 -102 1.335
SO2Cl2 Sulfuryl chloride 4 A1 218 175 -43 1.246
SO2Cl2 Sulfuryl chloride 5 A2 282 224 -58 1.256
SO2Cl2 Sulfuryl chloride 6 B1 586 470 -116 1.246
SO2Cl2 Sulfuryl chloride 7 B1 388 288 -100 1.347
BrOCl Bromine hypochlorite 1 A' 676 549 -126 1.230
ClSSCl Disulfur dichloride 2 A 466 345 -121 1.352
ClSSCl Disulfur dichloride 5 B 461 331 -130 1.392
NCl3 nitrogen trichloride 2 A1 349 284 -65 1.229
NCl3 nitrogen trichloride 3 E 642 473 -169 1.357
NCl3 nitrogen trichloride 4 E 257 204 -53 1.260
O3 Ozone 2 A1 705 526 -179 1.340
OClO- Chlorine dioxide anion 1 A1 790 580 -210 1.362
OClO- Chlorine dioxide anion 2 A1 418 302 -116 1.383
OClO Chlorine dioxide 1 A1 946 716 -230 1.321
OClO Chlorine dioxide 2 A1 448 364 -84 1.231
OClO Chlorine dioxide 3 B2 1110 867 -243 1.280
NO Nitric oxide 1 Σ 1876 1507 -369 1.245
NO2 Nitrogen dioxide 1 A1 1318 1040 -278 1.267
NO2 Nitrogen dioxide 3 B2 1618 1225 -393 1.321
NO2+ Nitrogen dioxide cation 1 Σg 1397 1130 -267 1.237
NO2+ Nitrogen dioxide cation 2 Σu 2362 1899 -463 1.244
BCl3+ Boron Trichloride cation 3 E' 1104 801 -302 1.377
NHF2 difluoramine 4 A' 500 377 -123 1.327
S8 Octasulfur 3 B1 411 220 -191 1.867
S8 Octasulfur 7 E2 475 386 -89 1.231
S8 Octasulfur 10 E3 437 290 -147 1.508
N2O4 Dinitrogen tetroxide 5 B1u 1261 1011 -250 1.247
N2O4 Dinitrogen tetroxide 7 B2g 657 542 -115 1.213
N2O4 Dinitrogen tetroxide 8 B2u 1757 1396 -361 1.259
N2O4 Dinitrogen tetroxide 9 B2u 265 143 -122 1.853
N2O4 Dinitrogen tetroxide 10 B3g 1718 1386 -332 1.240
N2O4 Dinitrogen tetroxide 12 B3u 425 341 -84 1.245
N2O3 Dinitrogen trioxide 1 A' 1832 1467 -365 1.249
N2O3 Dinitrogen trioxide 2 A' 1652 1322 -330 1.250
N2O3 Dinitrogen trioxide 3 A' 1305 1076 -229 1.213
N2O3 Dinitrogen trioxide 9 torsion A" 63 142 79 0.443
SCl2 Sulfur dichloride 3 B2 535 410 -125 1.306
SF5 Sulfur pentafluoride 3 A1 554 428 -126 1.294
SF5 Sulfur pentafluoride 8 E 525 419 -106 1.253
SF5 Sulfur pentafluoride 9 E 387 283 -104 1.369
C3O Tricarbon monoxide 5 Π 109 191 82 0.570
Li2O dilithium oxide 3 Πu 112 54 -57 2.056
C4 Carbon tetramer 4 Πg 323 -100 -423 -3.215
C4 Carbon tetramer 5 Πu 160 103 -57 1.547
NCl nitrogen monochloride 1 Σ 817 676 -141 1.209
ClOOCl Dichlorine dioxide 5 B 653 517 -136 1.264
S3- Sulfur trimer anion 3 B2 594 483 -111 1.231
S3 Sulfur trimer 2 A1 281 539 258 0.522
BrNO Nitrosyl bromide 1 A' 1799 1416 -383 1.270
ClNO2 Nitryl chloride 5 B2 1684 1392 -292 1.210
ClNO2 Nitryl chloride 6 B2 408 329 -79 1.239
SeF4 Selenium tetrafluoride 7 B1 250 202 -48 1.237
CuF Copper monofluoride 1 Σ 615 884 269 0.696
ND3 Ammonia-d3 2 A1 748 611 -137 1.224
FSSF Difluorodisulfane 6 B 320 264 -56 1.211
XeF4 Xenon tetrafluoride 5 B2u 216 155 -61 1.397
NH2- amino anion 1 A1 3122 2472 -650 1.263
NH2- amino anion 3 B2 3190 2498 -692 1.277
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1118 -405 1.362
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 340 -83 1.244
SiH2D2 silane-d2 6 B1 2183 1600 -583 1.364
SiH2D2 silane-d2 8 B2 1601 2214 613 0.723
SF5Cl sulfur chloropentafluoride 4 A1 404 307 -97 1.316
SF5Cl sulfur chloropentafluoride 9 E 592 488 -104 1.213
SF5Cl sulfur chloropentafluoride 11 E 273 213 -60 1.282
HSSSH trisulfane 8 B 480 374 -106 1.283
HSSSH trisulfane 5 A' 240 187 -53 1.283
HSSSH trisulfane 8 A" 480 376 -104 1.276
HOClO Chlorous acid 3 A 978 802 -177 1.220
H3O+ hydronium cation 2 A1 954 408 -546 2.339
HNO Nitrosyl hydride 3 A' 1501 1237 -264 1.213
C2H4O4 Formic acid dimer 2 Ag 2949 1939 -1010 1.521
C2H4O4 Formic acid dimer 18 Bu 2939 2216 -722 1.326
C2H4O4 Formic acid dimer 24 Bu 268 431 163 0.622
ClONO2 Chlorine nitrate 1 A' 1737 1397 -340 1.243
ClONO2 Chlorine nitrate 2 A' 1293 1059 -234 1.220
ClONO2 Chlorine nitrate 7 A' 273 195 -78 1.398
ClONO2 Chlorine nitrate 8 A" 711 561 -150 1.268
NH4 Ammonium radical 2 E 1581 1253 -328 1.262
FOO Dioxygen monofluoride radical 1 A' 1487 1140 -347 1.305
N2H2 (E)-diazene 3 Ag 1529 1262 -267 1.211
ClOO chloroperoxy radical 1 A' 1443 1156 -287 1.248
B4H10 Tetraborane(10) 10 A1 827 682 -145 1.213
B4H10 Tetraborane(10) 11 A1 785 548 -237 1.432
B4H10 Tetraborane(10) 12 A1 559 234 -325 2.390
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.675
B4H10 Tetraborane(10) 36 B2 236 368 132 0.641
AlCN Aluminum monocyanide 3 Π 132 288 156 0.458
B5H9 pentaborane9 13 B1 240 612 372 0.392
B5H9 pentaborane9 16 B2 1036 783 -253 1.323
B5H9 pentaborane9 18 B2 600 438 -162 1.369
B5H9 pentaborane9 22 E 1409 1080 -329 1.304
CaS Calcium sulfide 1 Σ 459 365 -94 1.258
OPCl Phosphorus oxychloride 3 A' 492 269 -223 1.827
S2N2 Disulfur dinitride 2 Ag 632 513 -119 1.233
S2N2 Disulfur dinitride 3 B1u 656 504 -152 1.301
S2N2 Disulfur dinitride 4 B2u 790 561 -229 1.409
S2N2 Disulfur dinitride 6 B3u 474 372 -101 1.273
H2OH2O water dimer 3 A' 3601 3051 -550 1.180
H2OH2O water dimer 6 A' 311 557 246 0.559
H2OH2O water dimer 7 A' 143 297 154 0.481
H2OH2O water dimer 8 A' 103 194 91 0.531
H2OH2O water dimer 10 A" 523 868 345 0.603
H2OH2O water dimer 11 A" 108 225 117 0.481
H2OH2O water dimer 12 A" 88 -93 -181 -0.946
Na2 Sodium diatomic 1 Σg 158 285 127 0.553
H2POH Phosphinous acid 9 A" 375 175 -200 2.139
Mg2 Magnesium diatomic 1 Σg 48 99 51 0.484
ClOF3 Chlorine trifluoride oxide 1 A' 1222 1004 -218 1.217
ClOF3 Chlorine trifluoride oxide 4 A' 482 357 -125 1.350
ClOF3 Chlorine trifluoride oxide 5 A' 319 213 -106 1.500
ClOF3 Chlorine trifluoride oxide 6 A' 224 157 -67 1.429
ClOF3 Chlorine trifluoride oxide 8 A" 499 382 -117 1.307
ClOF3 Chlorine trifluoride oxide 9 A" 412 278 -134 1.482
CHFCl Chlorofluoromethyl radical 6 A 540 358 -182 1.507
NH2NO Nitrosamide 6 A 1059 849 -210 1.247
C5H6 Propellane 9 A2" 615 466 -149 1.320
ClS2 Sulfur chloride 2 A' 450 329 -121 1.367
BrONO2 Bromine nitrate 1 A' 1714 1382 -332 1.240
BrONO2 Bromine nitrate 2 A' 1288 1054 -234 1.222
BrONO2 Bromine nitrate 8 A" 728 560 -168 1.299
ZnCH3 Zinc monomethyl 3 A1 445 658 213 0.677
ZnCH3 Zinc monomethyl 6 E 315 649 334 0.485
NH2NN+ hydrazoic acid, protonated 6 A' 489 402 -87 1.216
H2CNCN cyanamide, methylene 3 A' 2208 2970 762 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2135 514 0.759
C2H3NO Nitrosoethylene 11 A' 490 316 -174 1.552
SNO Nitrogen oxide sulfide 3 A' 792 452 -340 1.752
ONNO NO dimer 1 A1 1868 1478 -390 1.264
ONNO NO dimer 2 A1 239 440 201 0.544
ONNO NO dimer 3 A1 135 284 150 0.473
ONNO NO dimer 4 torsion A2 117 224 107 0.522
ONNO NO dimer 5 B2 1789 1353 -436 1.322
ONNO NO dimer 6 B2 429 638 209 0.672
INO Nitrosyl iodide 1 A' 1785 1400 -385 1.275
INO Nitrosyl iodide 2 A' 216 493 277 0.438
INO Nitrosyl iodide 3 A' 470 241 -229 1.950
SSCl2 Thiothionyl chloride 2 A' 403 324 -79 1.246
SSCl2 Thiothionyl chloride 5 A" 377 293 -84 1.289
AlNC Aluminum isocyanide 3 Π 100 152 52 0.656
HOSH hydrogen thioperoxide 1 A 3626 3193 -433 1.136
SFCl Sulfur chloride fluoride 2 A' 552 444 -108 1.244
SFCl Sulfur chloride fluoride 3 A' 277 219 -58 1.266
ClONO chlorine nitrite 1 A' 1715 1364 -351 1.257
ClONO chlorine nitrite 5 A' 270 180 -90 1.499
BrOO Bromine dioxide 1 A' 1487 1125 -362 1.321
BrONO Bromine nitrite 1 A' 1723 1392 -332 1.238
HSO3 Hydroxysulfonyl radical 3 A 1296 1019 -277 1.272
HSO3 Hydroxysulfonyl radical 5 A 759 608 -152 1.250
HSO3 Hydroxysulfonyl radical 6 A 538 445 -93 1.209
ZnCH2 Zinc methylene 4 B1 525 759 234 0.691
ONONO Nitrosyl nitrite 1 A1 1740 1420 -320 1.225
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.304
ONONO Nitrosyl nitrite 7 B2 1697 1360 -337 1.248
ONONO Nitrosyl nitrite 9 B2 380 544 164 0.698