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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 ROHF/3-21G
Calculated values were scaled by 0.907.

Species Name mode Symmetry Experiment Theory difference ratio
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.515
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.519
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 97 -21 1.212
C2H Ethynyl radical 3 Π 372 732 360 0.508
CH2OH Hydroxymethyl radical 8 A 482 784 302 0.615
CH2OH Hydroxymethyl radical 9 A 234 359 125 0.651
CH3 Methyl radical 2 A2" 606 170 -436 3.562
CH3 Methyl radical 2 A2" 606 170 -436 3.562
CH3 Methyl radical 2 A2" 606 170 -436 3.562
CH3 Methyl radical 2 A2" 606 170 -436 3.562
OH Hydroxyl radical 1 Σ 3738 3295 -443 1.134
CCl carbon monochloride 1 Σ 877 572 -305 1.534
C2H5 Ethyl radical 9 A' 528 432 -96 1.221
C2Cl2+ dichloroacetylene cation 4 Πg 318 684 366 0.464
GeCl Germanium monochloride 1 Σ 408 335 -72 1.216
NCl nitrogen monochloride 1 Σ 828 639 -189 1.296
S3- Sulfur trimer anion 3 B2 594 -277 -871 -2.144
SiH- silicon monohydride anion 1 Σ 2175 1626 -549 1.337
COHCl Formyl chloride 4 A' 739 609 -130 1.214
COHCl Formyl chloride 5 A' 457 376 -81 1.216
NBr nitrogen monobromide 1 Σ 692 70 -622 9.949
HS2 Thiosulfeno radical 3 A' 596 310 -286 1.924
SCl sulfur monochloride 1 Σ 575 82 -493 7.028
SCl sulfur monochloride 1 Σ 575 82 -493 7.028
BrO Bromine monoxide 1 Σ 726 54 -672 13.502
C2H3+ vinyl cation 2 A1 2217 2895 678 0.766
OBrO OBrO 1 A1 799 618 -182 1.294
S2 Sulfur diatomic 1 Σg 726 576 -149 1.259
OClO Chlorine dioxide 1 A1 946 594 -351 1.591
OClO Chlorine dioxide 2 A1 448 268 -180 1.672
OClO Chlorine dioxide 3 B2 1110 825 -285 1.346
NO2 Nitrogen dioxide 3 B2 1618 1257 -361 1.288
MgOH magnesium hydroxide 3 Π 188 358 170 0.526
C4 Carbon tetramer 4 Πg 323 500 177 0.645
PS phosphorus sulfide 1 Σ 739 593 -146 1.246
SiCl Clorosilylidyne 1 Σ 536 392 -143 1.366
AlO Aluminum monoxide 1 Σ 979 749 -230 1.307
CaCl calcium monochloride 1 Σ 368 285 -82 1.288
SCN thiocyanato radical 2 Σ 762 626 -136 1.218
ClOO chloroperoxy radical 1 A' 1443 986 -457 1.463
ClOO chloroperoxy radical 2 A' 414 703 289 0.589
ClOO chloroperoxy radical 3 A' 201 376 175 0.536
SF3 Sulfur trifluoride 5 A" 682 388 -294 1.759
ClS2 Sulfur chloride 1 A' 662 425 -237 1.558
ClS2 Sulfur chloride 3 A' 196 163 -33 1.201
HNB hydrogen nitrogen boron 3 Π 433 625 192 0.692
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
BrONO Bromine nitrite 6 A" 150 120 -30 1.253