Space and laboratory observation of the deuterated cyanomethyl radical HDCCN

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Table A.1.

Experimental, theoretical, and scaled values for the spectroscopic parameters of H₂CCN and HDCCN(all in MHz).

	H₂CCN		HDCCN
Parameter	Calc. ^(a)	Exp. ^(b)	Calc. ^(a)	Scaled ^(c)
A	287050.9	284981.	197241.4799	195819.1
B	10252.6	10246.7658	9608.3332	9602.3
C	9899.0	9876.029	9162.0187	9141.2

ε_aa	−776.794	−661.537	−533.755	−454.558
ε_bb	−27.537	−24.1205	−25.807	−22.605
ε_cc	1.059	−2.0345	0.980	−1.883

a_F (H)	−54.9478	−59.63
T_aa (H)	−18.2057	−15.9006
T_bb (H)	17.7382	14.6

a_F (D)			−8.434	−9.153
T_aa (D)			−2.219	−2.156
T_bb (D)			2.147	1.972

χ_aa (N)	−4.195	−4.7705
χ_bb (N)	1.8327	2.0341

χ_aa (D)			−0.0111	−0.0097
χ_bb (D)			0.0165	0.1048

Notes.

^(a)

Rotational constants calculated at CCSD(T)/cc-pCVQZ level of theory and the rest of parameters at B3LYP/cc-pVQZ level of theory.

^(b)

Saito & Yamamoto (1997) and Ozeki et al. (2004).

^(c)

Scaled by the ratio Exp/Calc. of the corresponding parameter for the H₂CCN species

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