The trans/cis ratio of formic (HCOOH) and thioformic (HC(O)SH) acids in the interstellar medium

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Volume 658 (February 2022)

A&A, 658 (2022) A150

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Table A.2

Geometrial parameters of the cis, trans, and TS optimized geometries of HCOOH at CCSD(T)-F12 and B2PLYP-D3(BJ) level of theory. Bond distances are given in angstroms and angles in degrees.

	cis		TS		trans

	B2PLYP-D3(BJ)^a	CCSD(T)-F12^b	B2PLYP-D3(BJ)^a	CCSD(T)-F12^b	B2PLYP-D3(BJ)^a	CCSD(T)-F12^b
C-O(1)	1.19	1.19	1.19	1.19	1.20	1.20
C-O(2)	1.35	1.35	1.38	1.37	1.35	1.34
C-H(1)	1.10	1.10	1.10	1.10	1.09	1.09
O(2)-H(2)	0.96	0.96	0.96	0.96	0.97	0.97
O(1)-C-O(2)	122.40	122.30	123.77	123.60	125.07	124.91
C-O(2)-H(2)	109.70	109.21	111.49	110.57	107.30	106.74
H(1)-C-O(2)	113.53	113.70	112.51	112.80	109.73	109.98
H(1)-C-O(1)	124.07	124.00	123.60	123.49	125.20	125.11
H(2)-O(2)-C-H(1)	0.00	0.00	-89.64	-89.29	179.99	180.00
H(2)-O(2)-C-O(1)	180.00	180.00	94.27	94.33	0.01	0.00

Notes. ^a In combination with the aug-cc-pVTZ basis set. ^b In combination with the cc-pVTZ-F12-CABS and cc-pVTZ-F12 basis set and the augmented aug-cc-pVTZ for correlation and coulomb fitting.

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