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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 MP2/TZVP
Calculated values were scaled by 0.9479.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.285
C4H10O Ethoxy ethane 20 A2 137 73 -64 1.874
CH3CONH2 Acetamide 20 A 259 373 114 0.693
CH3COOH Acetic acid 18 torsion A" 93 42 -51 2.206
CH3OH Methyl alcohol 12 torsion A" 200 314 114 0.637
C2Cl6 hexachloroethane 4 A1u 61 87 26 0.699
C6H6 Benzene 7 B2g 995 756 -239 1.316
C6H6 Benzene 8 B2g 703 -2028 -2731 -0.347
C6H6 Benzene 19 E2u 975 534 -441 1.826
C6H6 Benzene 20 E2u 410 -341 -751 -1.203
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 316 102 0.677
C2H4 Ethylene 7 B2g 940 725 -214 1.295
C2H4+ Ethylene cation 4 torsion Au 84 -193 -277 -0.436
C2H2 Acetylene 4 Πg 612 316 -296 1.936
HCN+ hydrogen cyanide cation 1 Σ 3050 3661 611 0.833
HCN+ hydrogen cyanide cation 2 Σ 1800 2760 960 0.652
CH3CCH propyne 9 E 633 499 -134 1.267
CH3CCH propyne 10 E 328 110 -218 2.980
CHONH2 formamide 12 torsion A" 289 -300 -589 -0.962
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 127 -48 1.374
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.315
C5H8 1,3-Butadiene, 2-methyl- 28 A" 907 711 -196 1.275
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -77 -164 -1.127
CH3COOCH3 methyl acetate 27 torsion A" 110 -41 -151 -2.654
C13H10 Fluorene 24 A2 977 691 -286 1.413
C13H10 Fluorene 25 A2 944 635 -309 1.486
C13H10 Fluorene 26 A2 868 620 -248 1.400
C13H10 Fluorene 27 A2 782 527 -255 1.483
C13H10 Fluorene 29 A2 566 97 -469 5.812
C13H10 Fluorene 30 A2 430 -422 -852 -1.020
C13H10 Fluorene 31 A2 270 -663 -933 -0.407
C13H10 Fluorene 32 A2 129 -1406 -1535 -0.092
C10H8 naphthalene 10 Au 970 681 -289 1.425
C10H8 naphthalene 11 Au 841 556 -285 1.514
C10H8 naphthalene 12 Au 581 113 -468 5.158
C10H8 naphthalene 13 Au 195 -1540 -1735 -0.127
C10H8 naphthalene 14 B1g 943 636 -307 1.483
C10H8 naphthalene 15 B1g 717 527 -190 1.361
C10H8 naphthalene 16 B1g 386 -283 -669 -1.366
C10H8 naphthalene 25 B2g 980 700 -280 1.400
C10H8 naphthalene 26 B2g 876 563 -313 1.555
C10H8 naphthalene 27 B2g 770 -662 -1432 -1.163
C10H8 naphthalene 28 B2g 461 -2481 -2942 -0.186
C10H8 naphthalene 45 B3u 958 663 -295 1.445
C10H8 naphthalene 46 B3u 782 540 -242 1.448
C10H8 naphthalene 47 B3u 476 104 -372 4.588
C10H8 naphthalene 48 B3u 176 -620 -796 -0.284
C9H8 Indene 35 A" 926 708 -219 1.309
C9H8 Indene 36 A" 917 638 -279 1.438
C9H8 Indene 37 A" 854 623 -231 1.371
C9H8 Indene 38 A" 766 566 -200 1.353
C9H8 Indene 39 A" 718 555 -163 1.294
C9H8 Indene 40 A" 690 272 -418 2.536
C9H8 Indene 41 A" 549 165 -384 3.327
C9H8 Indene 42 A" 415 127 -288 3.276
C9H8 Indene 43 A" 388 -292 -680 -1.327
C9H8 Indene 44 A" 206 -366 -572 -0.563
C9H8 Indene 45 A" 189 -1454 -1642 -0.130
C6H5NO2 Nitrobenzene 14 A2 975 686 -289 1.422
C6H5NO2 Nitrobenzene 15 A2 838 602 -236 1.392
C6H5NO2 Nitrobenzene 16 A2 399 -56 -455 -7.170
C6H5NO2 Nitrobenzene 18 B1 998 741 -257 1.347
C6H5NO2 Nitrobenzene 19 B1 936 671 -265 1.394
C6H5NO2 Nitrobenzene 20 B1 791 597 -194 1.326
C6H5NO2 Nitrobenzene 22 B1 675 130 -545 5.208
C6H5NO2 Nitrobenzene 23 B1 425 -356 -781 -1.195
C6H5NO2 Nitrobenzene 24 B1 180 -1649 -1829 -0.109
C6H5CN phenyl cyanide 13 A2 975 709 -266 1.374
C6H5CN phenyl cyanide 14 A2 845 618 -227 1.368
C6H5CN phenyl cyanide 15 A2 399 35 -364 11.479
C6H5CN phenyl cyanide 16 B1 990 757 -233 1.307
C6H5CN phenyl cyanide 17 B1 922 667 -255 1.382
C6H5CN phenyl cyanide 19 B1 688 375 -313 1.837
C6H5CN phenyl cyanide 20 B1 542 120 -422 4.517
C6H5CN phenyl cyanide 21 B1 372 -123 -495 -3.020
C6H5CN phenyl cyanide 22 B1 141 -1469 -1610 -0.096
C6H5CHO benzaldehyde 27 A" 996 747 -249 1.333
C6H5CHO benzaldehyde 28 A" 978 694 -284 1.410
C6H5CHO benzaldehyde 29 A" 918 655 -263 1.403
C6H5CHO benzaldehyde 30 A" 852 591 -261 1.442
C6H5CHO benzaldehyde 31 A" 740 578 -162 1.281
C6H5CHO benzaldehyde 32 A" 688 176 -512 3.907
C6H5CHO benzaldehyde 33 A" 450 81 -369 5.581
C6H5CHO benzaldehyde 34 A" 400 -251 -651 -1.596
C6H5CHO benzaldehyde 35 A" 217 -354 -571 -0.614
C6H5CHO benzaldehyde 36 torsion A" 111 -1775 -1886 -0.063
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 614 -337 1.549
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 -126 -531 -3.216
C6H4Cl2 1,4-dichlorobenzene 15 B2g 934 724 -210 1.291
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 248 -439 2.766
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1535 -1833 -0.194
C6H4Cl2 1,4-dichlorobenzene 28 B3u 819 622 -197 1.317
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 207 -278 2.342
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 69 -53 1.767
C6H4O2 parabenzoquinone 16 B2g 794 334 -460 2.379
C6H4O2 parabenzoquinone 17 B2g 241 -1029 -1270 -0.234
C6H4O2 parabenzoquinone 30 B3u 109 32 -76 3.340
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.531
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.405
CH3CH2CH2CH3 Butane 30 Bu 1461 2919 1458 0.501
CH3CH2CH2CH3 Butane 36 Bu 271 3003 2732 0.090
CH2CHCHCH2 1,3-Butadiene 13 torsion Au 162 101 -61 1.597
C3H6O 2-Propen-1-ol 24 A 188 117 -71 1.613
CH2ClCHO chloroacetaldehyde 15 torsion A 27 65 38 0.416
C4H2O3 Maleic Anhydride 11 A2 275 21 -254 13.141
C6H5Cl chlorobenzene 12 A2 961 687 -274 1.398
C6H5Cl chlorobenzene 13 A2 832 573 -259 1.452
C6H5Cl chlorobenzene 14 A2 403 -236 -639 -1.710
C6H5Cl chlorobenzene 15 B1 981 735 -246 1.335
C6H5Cl chlorobenzene 16 B1 902 649 -253 1.390
C6H5Cl chlorobenzene 18 B1 685 196 -489 3.500
C6H5Cl chlorobenzene 19 B1 467 -128 -595 -3.658
C6H5Cl chlorobenzene 20 B1 198 -1765 -1963 -0.112
C5H12 Pentane 23 A2 131 90 -41 1.459
C4H5N Pyrrole 10 A2 864 649 -215 1.330
C4H5N Pyrrole 11 A2 692 507 -185 1.364
C4H5N Pyrrole 12 A2 614 -414 -1028 -1.484
C4H5N Pyrrole 16 B1 475 105 -370 4.534
C4H4O Furan 9 A2 838 646 -192 1.298
C4H4O Furan 11 A2 603 -458 -1061 -1.316
C4H4S Thiophene 9 A2 867 653 -214 1.329
C4H4S Thiophene 10 A2 688 528 -160 1.303
C4H4S Thiophene 11 A2 567 -276 -843 -2.057
C5H5N Pyridine 12 A2 880 617 -263 1.427
C5H5N Pyridine 13 A2 373 186 -187 2.009
C5H5N Pyridine 14 B1 1007 784 -223 1.284
C5H5N Pyridine 17 B1 700 398 -303 1.760
C5H5N Pyridine 18 B1 403 -580 -984 -0.695
CHSNH2 thioformamide 12 A" 393 -185 -578 -2.123
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 132 -61 1.459
C3F6 hexafluoropropene 21 A" 60 33 -27 1.797
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 20 A" 926 699 -227 1.325
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 24 A" 144 63 -81 2.275
C5H8 Cyclopentene 18 torsion A' 254 180 -74 1.413
C8H8 cubane 16 T2g 665 443 -222 1.502
C4H4Se selenophene 9 A2 915 656 -259 1.394
C4H4Se selenophene 11 A2 535 116 -419 4.598
C3H4N2 1H-Pyrazole 21 A" 516 297 -219 1.738
C3H4N2 1H-Imidazole 21 A" 539 246 -293 2.193
C4H4N2 Pyridazine 12 A2 751 315 -436 2.381
C4H4N2 Pyridazine 13 A2 421 -859 -1280 -0.490
C4H4N2 1,3-Diazine 13 B1 980 761 -219 1.288
C4H4N2 1,3-Diazine 15 B1 719 491 -228 1.464
C4H4N2 1,3-Diazine 16 B1 347 -129 -476 -2.685
C4H4N2 Pyrazine 6 Au 960 592 -368 1.623
C4H4N2 Pyrazine 7 Au 350 159 -191 2.205
C4H4N2 Pyrazine 14 B2g 756 592 -164 1.277
C2H2N4 sym-tetrazine 10 B2g 801 556 -245 1.441
CH2NN diazomethane 6 B1 406 -307 -713 -1.324
C6F6 hexafluorobenzene 7 B2g 719 185 -534 3.889
C6F6 hexafluorobenzene 8 B2g 205 -930 -1135 -0.220
C6F6 hexafluorobenzene 19 E2u 645 504 -141 1.280
NH2CN cyanamide 5 torsion A' 408 655 247 0.623
C4H6O2 2,3-Butanedione 16 torsion Au 48 12 -36 3.886
C4H6O2 2,3-Butanedione 21 torsion Bg 240 119 -121 2.011
C4H2 Diacetylene 7 Πg 482 267 -215 1.807
C4H2 Diacetylene 9 Πu 231 171 -60 1.349
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1001 -390 1.390
C6H5F Fluorobenzene 12 A2 970 693 -277 1.400
C6H5F Fluorobenzene 13 A2 826 586 -240 1.410
C6H5F Fluorobenzene 14 A2 405 -165 -570 -2.460
C6H5F Fluorobenzene 15 B1 997 729 -268 1.367
C6H5F Fluorobenzene 16 B1 894 654 -240 1.367
C6H5F Fluorobenzene 18 B1 685 402 -283 1.704
C6H5F Fluorobenzene 19 B1 500 157 -343 3.190
C6H5F Fluorobenzene 20 B1 242 -1591 -1833 -0.152
CH2CO Ketene 6 B1 528 409 -119 1.292
C5H12 Propane, 2,2-dimethyl- 4 A2 198 155 -43 1.279
C2H3NO3 Oxamic acid 3 A' 2600 3443 843 0.755
C2H3NO3 Oxamic acid 16 A" 984 751 -233 1.310
C2H3NO3 Oxamic acid 17 A" 815 612 -203 1.331
C2H3NO3 Oxamic acid 18 A" 745 566 -179 1.315
C2H3NO3 Oxamic acid 20 A" 315 76 -239 4.152
C2H3NO3 Oxamic acid 21 A" 162 -227 -389 -0.714
C6H6 Fulvene 14 A2 666 462 -204 1.441
C6H6 Fulvene 15 A2 494 -231 -725 -2.140
C6H6 Fulvene 17 B1 907 683 -224 1.328
C6H6 Fulvene 18 B1 769 587 -182 1.310
C6H6 Fulvene 19 B1 613 182 -431 3.369
CH3CCCH3 2-Butyne 16 E" 371 -77 -448 -4.817
C3H6O Oxetane 18 B1 90 -81 -171 -1.109
C3O2 Carbon suboxide 7 Πu 61 -145 -206 -0.420
HCNO fulminic acid 5 torsion Π 224 -335 -559 -0.669
C6H4F2 1,4-difluorobenzene 7 Au 945 646 -299 1.463
C6H4F2 1,4-difluorobenzene 8 Au 420 182 -238 2.302
C6H4F2 1,4-difluorobenzene 15 B2g 928 706 -222 1.315
C6H4F2 1,4-difluorobenzene 16 B2g 692 358 -334 1.935
C6H4F2 1,4-difluorobenzene 18 B2g 374 -1121 -1495 -0.334
C6H4Cl2 1,3-dichlorobenzene 12 A2 892 660 -232 1.351
C6H4Cl2 1,3-dichlorobenzene 13 A2 532 270 -262 1.967
C6H4Cl2 1,3-dichlorobenzene 14 A2 212 103 -109 2.066
C6H4Cl2 1,3-dichlorobenzene 15 B1 964 712 -252 1.355
C6H4Cl2 1,3-dichlorobenzene 16 B1 867 674 -193 1.287
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 162 -510 4.155
C6H4Cl2 1,3-dichlorobenzene 19 B1 433 17 -416 25.445
C6H4Cl2 1,3-dichlorobenzene 20 B1 175 -1510 -1685 -0.116
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 647 -2432 4.762
C5H8 1,4-Pentadiene 16 A 137 281 144 0.488
HCCBr bromoacetylene 5 Π 295 200 -95 1.472
HCCCl Chloroacetylene 5 Π 326 135 -191 2.408
P(CH3)3 trimethylphosphine 22 E 259 176 -83 1.470
C5H6S Thiophene, 3-methyl- 26 A" 685 534 -151 1.283
C5H6S Thiophene, 3-methyl- 27 A" 594 393 -201 1.513
C5H6S Thiophene, 3-methyl- 28 A" 464 183 -281 2.541
C5H6S Thiophene, 3-methyl- 29 A" 238 78 -160 3.055
C6H8 1,4-Cyclohexadiene 19 B1u 108 -63 -171 -1.727
C6H8 1,4-Cyclohexadiene 23 B2g 403 208 -195 1.939
CO+ carbon monoxide cation 1 Σ 2184 2747 563 0.795
C6H6 Benzvalene 10 A1 996 738 -258 1.349
CH3PHCH3 dimethylphosphine 24 A" 184 134 -50 1.378
C2F2 difluoroacetylene 4 Πg 270 201 -69 1.346
C6H8 (E)-hexa-1,3,5-triene 19 Au 90 66 -24 1.357
C6H8 (E)-hexa-1,3,5-triene 21 Bg 928 721 -207 1.286
C6H8 (E)-hexa-1,3,5-triene 22 Bg 872 667 -205 1.308
C6H8 (E)-hexa-1,3,5-triene 24 Bg 217 45 -172 4.779
C4H6 Cyclobutene 13 A2 325 253 -72 1.283
H2CS- thioformaldehyde anion 4 B1 450 108 -342 4.149
CH2CHSH Ethenethiol 13 A" 972 702 -270 1.385
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 170 -167 1.984
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 22 -154 7.895
HCCCN Cyanoacetylene 6 Π 499 390 -109 1.281
HCCCN Cyanoacetylene 7 Π 222 167 -55 1.328
C4N2 2-Butynedinitrile 6 Πg 504 358 -146 1.410
C4N2 2-Butynedinitrile 7 Πg 263 154 -109 1.710
C4H4 cyclobutadiene 11 B2g 531 371 -160 1.433
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.297
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 264 -192 1.726
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 79 -92 2.178
CH2NH+ Methanimine cation 4 A' 1370 1801 431 0.761
CN Cyano radical 1 Σ 2042 2725 683 0.750
C6H5O phenoxy radical 18 B1 635 483 -152 1.314
C6H5O phenoxy radical 19 B1 472 101 -371 4.658
C2H- Ethynyl anion 3 Π 505 393 -112 1.285
CH3OO methylperoxy radical 12 torsion A" 170 133 -37 1.276
CH3 Methyl radical 2 torsion A2" 606 435 -171 1.394
C6H5 phenyl 17 B1 655 401 -254 1.632
C6H5 phenyl 18 B1 415 -1425 -1840 -0.291
CNN Diazocarbene 3 Π 396 305 -91 1.299
CH2OH Hydroxymethyl radical 8 torsion A 482 689 207 0.700
CH2OH Hydroxymethyl radical 9 torsion A 234 431 197 0.543
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 857 -279 1.325
C6H8 (Z)-hexa-1,3,5-triene 16 A2 883 693 -190 1.274
C6H8 (Z)-hexa-1,3,5-triene 17 A2 709 360 -349 1.968
C6H8 (Z)-hexa-1,3,5-triene 18 A2 331 -107 -438 -3.106
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 -197 -461 -1.337
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 55 -303 6.528
HCCN cyanomethylene 5 Π 129 -591 -720 -0.218
H2CCCCH2 Butatriene 10 B2g 544 255 -289 2.131
H2CCCCH2 Butatriene 16 B3g 330 257 -73 1.284
CCl3 Trichloromethyl radical 2 A1 251 359 108 0.700
C6H6 Trimethylenecycopropane 9 A2" 885 633 -252 1.399
C6H6 Trimethylenecycopropane 10 A2" 212 74 -138 2.848
C6H6 Trimethylenecycopropane 20 E" 340 -140 -480 -2.426
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.638
CH2CHO Vinyloxy radical 12 torsion A" 404 310 -94 1.305
C4H6 Methylenecyclopropane 17 B1 360 237 -123 1.519
CH2Cl chloromethyl radical 4 B1 402 -216 -618 -1.859
HNC+ hydrogen isocyanide cation 2 Σ 2195 2666 471 0.823
C2Cl2 dichloroacetylene 4 Πg 333 92 -241 3.626
C2Cl2+ dichloroacetylene cation 5 Πu 233 166 -67 1.404
BF3+ boron trifluoride cation 5 B2 1791 3209 1418 0.558
O2+ diatomic oxygen cation 1 Σg 1873 1340 -533 1.397
HN3+ Hydrazoic acid cation 2 A' 1850 3194 1344 0.579
MgF2 Magnesium fluoride 3 Πu 165 126 -39 1.312
FOOF Perfluoroperoxide 3 A 360 242 -118 1.488
FOOF Perfluoroperoxide 4 torsion A 202 131 -71 1.542
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.547
HOCl+ hypochlorous acid cation 3 A' 830 1217 387 0.682
O3 Ozone 3 B2 1042 2207 1165 0.472
NO Nitric oxide 1 Σ 1876 3381 1505 0.555
NO2 Nitrogen dioxide 3 B2 1618 2213 595 0.731
N2O4 Dinitrogen tetroxide 9 B2u 265 189 -76 1.404
N2O3 Dinitrogen trioxide 9 torsion A" 63 147 84 0.428
C3O Tricarbon monoxide 5 Π 109 -60 -169 -1.807
GaO Gallium monoxide 1 Σ 755 586 -169 1.288
NaO2 Sodium superoxide 3 B2 333 1739 1406 0.191
VO Vanadium monoxide 1 Σ 1002 2154 1152 0.465
Li2O dilithium oxide 3 Πu 112 49 -63 2.283
SiC2 Silicon dicarbide 3 B2 196 -66 -262 -2.986
C3 carbon trimer 3 Πu 63 -111 -175 -0.570
C5H5- cylopentadienyl anion 4 A2" 710 512 -198 1.387
C5H5- cylopentadienyl anion 8 E1" 625 219 -406 2.854
C5H5- cylopentadienyl anion 14 E2" 600 -662 -1262 -0.907
LiO2 Lithium dioxide 3 B2 509 1372 863 0.371
C4 Carbon tetramer 4 Πg 323 200 -123 1.614
SiH2D2 silane-d2 6 B1 2183 1585 -598 1.377
SiH2D2 silane-d2 8 B2 1601 2193 592 0.730
PO Phosphorus monoxide 1 Σ 1220 4074 2853 0.300
AlO Aluminum monoxide 1 Σ 965 706 -260 1.368
ClONO2 Chlorine nitrate 6 A' 434 341 -93 1.273
BH2NH2 Boranamine 8 B1 670 505 -165 1.326
GeF Germanium monofluoride 1 Σ 809 621 -188 1.303
SCN thiocyanato radical 1 Σ 1942 2501 558 0.777
C5H6N+ Pyridinium 19 B1 667 346 -320 1.924
ClOO chloroperoxy radical 2 A' 414 1026 613 0.403
ClOO chloroperoxy radical 3 A' 201 476 275 0.423
B4H10 Tetraborane(10) 11 A1 785 563 -222 1.393
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.485
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.638
B4H10 Tetraborane(10) 36 B2 236 352 116 0.670
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 468 -132 1.283
B5H9 pentaborane9 22 E 1409 1054 -355 1.337
CaS Calcium sulfide 1 Σ 459 360 -99 1.274
OPCl Phosphorus oxychloride 2 A' 308 473 165 0.651
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.725
NCO isocyanato radical 1 Σ 1921 2358 437 0.815
H2OH2O water dimer 8 A' 103 158 55 0.650
H2POH Phosphinous acid 9 A" 375 260 -116 1.445
AsN Arsenic mononitride 1 Σ 1058 824 -234 1.284
Mg2 Magnesium diatomic 1 Σg 48 8 -40 6.049
ClOF3 Chlorine trifluoride oxide 5 A' 319 243 -76 1.312
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
BrONO2 Bromine nitrate 5 A' 564 440 -124 1.283
ZnCH3 Zinc monomethyl 6 E 315 571 256 0.551
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2074 453 0.781
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.542
ONNO NO dimer 3 A1 135 274 139 0.491
ONNO NO dimer 4 torsion A2 117 250 133 0.468
AlNC Aluminum isocyanide 3 Π 100 61 -39 1.642
ClONO chlorine nitrite 4 A' 406 272 -134 1.491
BrONO Bromine nitrite 4 A' 391 302 -89 1.296
ONONO Nitrosyl nitrite 9 B2 380 60 -320 6.296