A study of the C3H2 isomers and isotopologues: first interstellar detection of HDCCC

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Table 2

Spectroscopic constants of HDCCC (in MHz).

Constant^a	This work^b	Expected^c

A	199 370.(233)	199 755
B	9 934.225 82(81)	9 936.8
C	9 450.298 72(81)	9 452.8
D _K	15.95^d	15.95
D_JK × 10³	353.89(50)	413.19
D_J × 10³	3.808 2(33)	3.79
d₁ × 10⁶	−256.62(164)	−235.43
d₂ × 10⁶	−91.00(250)	−107.81
H_KJ × 10⁶	−841.(59)
H_JK × 10⁶	8.53(122)

Notes.

^(a)

Spectroscopic constants in Watson’s S-reduced Hamiltonian in the I^r representation.

^(b)

Numbers in parentheses are one standard deviation in units of the least significant digits.

^(c)

Rotational constants calculated with the empirical equilibrium structure of Gauss & Stanton (1999) and the vibration-rotation interaction constants from Wu et al. (2010). The fourth-order centrifugal distortion constants were calculated at the B3LYP/cc-pVTZ level of theory and scaled by the ratio of the corresponding measured (Gottlieb et al. 1993) and theoretical constants of H₂CCC.

^(d)

Constrained to the theoretical value.

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