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. Author manuscript; available in PMC: 2015 Oct 21.
Published in final edited form as: J Chem Phys. 2013 Oct 28;139(16):164302. doi: 10.1063/1.4825380

TABLE VIII.

Computed anharmonic intensities of fundamentals (in km/mol).

Symmetry Species Mode CCSD(T) best-estimated B2PLYP/aug-cc-pVTZ MP2/ aug-cc-pVTZ HYB-1 a HYB-2 b
I (harm) I(anharm) I(anharm) I(anharm) I(anharm)
A′ ν 1 17.06 21.55 19.72 20.04 19.40
ν 2 0.15 0.28 0.21 0.23 0.23
ν 3 29.16 26.68 27.03 25.64 25.24
ν 4 165.57 165.41 159.67 161.05 160.73
ν 5 84.54 101.16 90.91 87.58 86.35
ν 6 1.50 1.06 1.32 1.42 1.41
A″ ν 7 3.01 6.60 4.84 5.48 4.89
ν 8 2.47 2.35 2.29 2.43 2.42
ν 9 0.38 0.42 0.46 0.41 0.40
a

CCSD(T) best-estimated harmonic intensities augmented by anharmonic shifts computed at the B2PLYP/aug-cc-pVTZ level (see text).

b

CCSD(T) best-estimated harmonic intensities augmented by anharmonic shifts computed at the MP2/aug-cc-pVTZ level (see text).