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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

εaa −776.794 −661.537 −533.755 −454.558
εbb −27.537 −24.1205 −25.807 −22.605
εcc 1.059 −2.0345 0.980 −1.883

aF (H) −54.9478 −59.63
Taa (H) −18.2057 −15.9006
Tbb (H) 17.7382 14.6

aF (D) −8.434 −9.153
Taa (D) −2.219 −2.156
Tbb (D) 2.147 1.972

χaa (N) −4.195 −4.7705
χbb (N) 1.8327 2.0341

χaa (D) −0.0111 −0.0097
χbb (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.

(c)

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

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