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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 CCSD(T)/aug-cc-pVDZ
Calculated values were scaled by 0.9817.

Species Name mode Symmetry Experiment Theory difference ratio
HCOOH Formic acid 2 A' 2943 3654 711 0.805
HCOOH Formic acid 3 A' 1770 3040 1270 0.582
HCOOH Formic acid 4 A' 1387 3026 1639 0.458
HCOOH Formic acid 5 A' 1229 1810 581 0.679
HCOOH Formic acid 6 A' 1105 1744 639 0.634
HCOOH Formic acid 7 A' 625 1389 764 0.450
C2H2 Acetylene 4 Πg 612 361 -251 1.694
CBr2F2 Methane, dibromodifluoro- 3 A1 140 335 195 0.418
CH2NN diazomethane 6 B1 406 294 -112 1.381
COBr2 Carbonic dibromide 4 B1 757 493 -264 1.536
COBr2 Carbonic dibromide 6 B2 512 342 -170 1.498
GeH3CH3 methyl germane 4 A1 843 2972 2129 0.284
GeH3CH3 methyl germane 5 A1 602 2094 1492 0.287
GeH3CH3 methyl germane 8 E 2084 3062 978 0.681
GeH3CH3 methyl germane 9 E 1428 2091 663 0.683
GeH3CH3 methyl germane 10 E 900 1419 519 0.634
SO2F2 Sulfuryl fluoride 5 A2 388 321 -67 1.209
C2Cl2+ dichloroacetylene cation 5 Πu 233 167 -66 1.394
BF3+ boron trifluoride cation 4 E' 411 -2992 -3403 -0.137
AsH3+ Arsine cation 2 A1 452 683 231 0.662
N3 azide radical 3 Πu 457 770 313 0.593
SiH- silicon monohydride anion 1 Σ 2175 1772 -403 1.228
GeH2 germylene 1 A1 1856 930 -926 1.995
GeH2 germylene 2 A1 916 1880 964 0.487
Mg2 Magnesium diatomic 1 Σg 51 24 -27 2.118