Rotational spectrum of a chiral amino acid precursor, 2-aminopropionitrile, and searches for it in Sagittarius B2(N)

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Table B.2

CCSD/cc-pVTZ and MP2/aug-cc-pVTZ parameters of spectroscopic interest of three conformers^a of CH₃CH(NH₂)CN.

Conformer	I^b	II	III

Rotational constants (MHz)^c
A	8381.0	8308.0	8533.8
B	3986.0	4025.8	4002.9
C	2955.1	2960.8	29510.2

Quartic centrifugal distortion constants (kHz)^d
Δ_J	1.01	1.00	0.948
Δ_JK	11.0	10.7	11.7
Δ_K	-3.28	-3.52	-3.68
δ_J	0.233	0.245	0.235
δ_K	6.97	6.77	7.42

Dipole moment (10^-30 C.m)^c
μ_a	9.73	16.24	14.60
μ_b	0.75	3.37	0.90
μ_c	1.24	0.49	6.62

Energy differences (kJ/mol)^c^e
ΔE	0.0	8.02	6.78

Notes.

^(a)

Minima on the potential energy hypersurface.

^(b)

The rotational spectrum of this conformer was assigned.

^(c)

CCSD values.

^(d)

MP2 values.

^(e)

Electronic energy of I: –595 967.10 kJ/mol.

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