Interstellar glycolamide: A comprehensive rotational study and an astronomical search in Sgr B2(N)

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Volume 639 (July 2020)

A&A, 639 (2020) A135

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Table A.1.

Experimental (exp) and theoretical (theory) spectroscopic parameters for syn- and anti-glycolamide.

Parameters	syn (exp)	anti (exp)	syn (theory)	anti (theory)
A ^(a) (MHz)	10454.2591 (20) ^(f)	9852.6098 (20)	10448.9	9932.8
B (MHz)	4041.14440 (88)	4125.1538 (12)	4077.1	4149.0
C (MHz)	2972.08215 (78)	2967.57875 (70)	2987.5	2981.2
Δ_J (kHz)	0.678 (74)	–	–	–
Δ_JK (kHz)	9.87 (90)	–	–	–
χ_aa^(b) (MHz)	2.050 (4)	1.615 (5)	2.1	1.6
χ_bb (MHz)	1.926 (6)	2.005 (10)	1.9	2.0
χ_cc (MHz)	−3.976 (6)	−3.621 (10)	−4.0	−3.6
N^(c)	55	21	–	–
σ^(d)(kHz)	10.8	6.9	–	–
ΔE ^(e) (cm⁻¹)	–	–	0	218

Notes. Theoretical calculations at MP2/aug-cc-pVTZ level of theory.

^(a)

A, B, and C represent the rotational constants.

^(b)

χ_aa, χ_bb, χ_cc are the diagonal elements of the ¹⁴N nuclear quadrupole coupling tensor.

^(c)

N is the number of measured hyperfine components.

^(d)

σ is the root mean square (rms) deviation of the fit.

^(e)

ΔE is the electronic energy relative to the global minimum, taking into account the zero-point vibrational energy (ZPE) calculated at the same level.

^(f)

Standard error in parentheses in units of the last digit.

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