Rotational spectrum of ethyl cyanoacetylene (C2H5C≡C–C≡N), a compound of potential astrochemical interest

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Volume 558 (October 2013)

A&A, 558 (2013) A6

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Table 1

Theoritical structures, principal moments of inertia, and rotational constants.

Method:	CCSD / cc-pVTZ	B3LYP / cc-pVTZ

	Bond lengths (pm)
C1 − H2	108.88	108.89
C1 − H3	108.88	108.89
C1 − H4	108.90	108.94
C1 − C5	153.21	153.76
C5 − H6	109.10	109.34
C5 − H7	109.10	109.34
C5 − C8	146.41	145.26
C8 ≡ C9	120.66	120.55
C9 − C10	138.34	136.60
C10 ≡ N11	115.82	115.65
	Angles (degree)
H2 − C1 − H3	108.27	108.23
H2 − C1 − H4	108.53	108.45
H2 − C1 − C5	110.74	110.90
H3 − C1 − H4	108.53	108.45
H3 − C1 − C5	110.74	110.90
H4 − C1 − C5	109.97	109.83
C1 − C5 − H6	110.39	110.04
C1 − C5 − H7	110.39	110.04
C1 − C5 − C8	112.23	113.14
H6 − C5 − H7	106.92	106.30
H6 − C5 − C8	108.36	108.54
H7 − C5 − C8	108.36	108.54
C5 − C8 ≡ C9	179.00	179.09
C8 ≡ C9 − C10	179.84	179.78
C9 − C10 ≡ N11	179.95	179.95
	Dihedral angles (degree)
H2 − C1 − C5 − H6	60.94	61.45
H2 − C1 − C5 − H7	178.94	178.26
H2 − C1 − C5 − C8	− 60.06	− 60.14
H3 − C1 − C5 − H6	− 178.94	− 178.26
H3 − C1 − C5 − H7	− 60.94	− 61.45
H3 − C1 − C5 − C8	60.06	60.14
H4 − C1 − C5 − H6	− 59.00	− 58.40
H4 − C1 − C5 − H7	59.00	58.40
H4 − C1 − C5 − C8	180.00	180.00
	Principal moments of inertia (amu Å²)^a
I _a	23.10	22.88
I _b	377.59	375.58
I _c	394.46	392.24
I_c − I_a − I_b	−6.24	−6.22
	Rotational constants (MHz)
A	21878.3	22088.3
B	1338.4	1345.6
C	1281.2	1288.5

Notes.

^(a)

Conversion factor is 505379.05 MHz amu Å².

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