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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-189.622863
Energy at 298.15K
HF Energy	-188.857408
Nuclear repulsion energy	70.759832

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.023	-0.438
O3	1.150	0.109
H4	-0.369	1.443
H5	-0.650	-1.324

	C1	O2	O3	H4	H5
C1		1.3338	1.1911	1.0892	1.8600
O2	1.3338		2.2403	1.9913	0.9615
O3	1.1911	2.2403		2.0223	2.3006
H4	1.0892	1.9913	2.0223		2.7817
H5	1.8600	0.9615	2.3006	2.7817

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.141		O2	C1	O3	124.972
O2	C1	H4	110.127		O3	C1	H4	124.901

All results from a given calculation for HCOOH (Formic acid)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-189.615930
Energy at 298.15K
HF Energy	-188.849790
Nuclear repulsion energy	70.522335

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-0.891	-0.621
O3	1.170	0.195
H4	-0.457	1.377
H5	-1.777	-0.262

	C1	O2	O3	H4	H5
C1		1.3407	1.1846	1.0954	1.8901
O2	1.3407		2.2160	2.0439	0.9564
O3	1.1846	2.2160		2.0112	2.9822
H4	1.0954	2.0439	2.0112		2.1041
H5	1.8901	0.9564	2.9822	2.1041