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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	-189.406112
Energy at 298.15K	-189.408840
HF Energy	-188.783233
Nuclear repulsion energy	70.166713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3783	3783
2	A'	3101	3101
3	A'	1847	1847
4	A'	1429	1429
5	A'	1338	1338
6	A'	1148	1148
7	A'	629	629
8	A"	1070	1070
9	A"	692	692

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.033	-0.441
O3	1.162	0.111
H4	-0.383	1.449
H5	-0.642	-1.327

	C1	O2	O3	H4	H5
C1		1.3451	1.2019	1.0975	1.8609
O2	1.3451		2.2633	1.9986	0.9683
O3	1.2019	2.2633		2.0430	2.3064
H4	1.0975	1.9986	2.0430		2.7874
H5	1.8609	0.9683	2.3064	2.7874

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

using model chemistry: CCSD(T)/6-31G(2df,p)

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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	hartrees
Energy at 0K	-189.398566
Energy at 298.15K
HF Energy	-188.775065
Nuclear repulsion energy	69.945594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3851	3851
2	A'	3017	3017
3	A'	1886	1886
4	A'	1448	1448
5	A'	1311	1311
6	A'	1140	1140
7	A'	658	658
8	A"	1052	1052
9	A"	521	521

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.900	-0.624
O3	1.181	0.194
H4	-0.463	1.386
H5	-1.785	-0.246

	C1	O2	O3	H4	H5
C1		1.3511	1.1959	1.1039	1.8930
O2	1.3511		2.2356	2.0567	0.9626
O3	1.1959	2.2356		2.0306	2.9984
H4	1.1039	2.0567	2.0306		2.1000
H5	1.8930	0.9626	2.9984	2.1000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	105.952		O2	C1	O3	125.302
O2	C1	H4	109.392		O3	C1	H4	125.306

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.637		O2	C1	O3	122.625
O2	C1	H4	113.422		O3	C1	H4	123.953