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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	-189.567692
Energy at 298.15K	-189.570407
HF Energy	-188.856802
Nuclear repulsion energy	70.252411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3763	3618
2	A'	3092	2973
3	A'	1811	1741
4	A'	1409	1354
5	A'	1315	1264
6	A'	1134	1091
7	A'	630	606
8	A"	1056	1016
9	A"	668	643

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.031	-0.441
O3	1.159	0.109
H4	-0.373	1.451
H5	-0.649	-1.330

	C1	O2	O3	H4	H5
C1		1.3443	1.2003	1.0941	1.8683
O2	1.3443		2.2572	2.0024	0.9674
O3	1.2003	2.2572		2.0368	2.3100
H4	1.0941	2.0024	2.0368		2.7939
H5	1.8683	0.9674	2.3100	2.7939

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

using model chemistry: CCSD(T)/aug-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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	hartrees
Energy at 0K	-189.560959
Energy at 298.15K
HF Energy	-188.849278
Nuclear repulsion energy	70.017168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3830	3682
2	A'	3013	2897
3	A'	1850	1779
4	A'	1420	1365
5	A'	1290	1240
6	A'	1119	1076
7	A'	660	635
8	A"	1034	994
9	A"	517	497

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.898	-0.624
O3	1.178	0.193
H4	-0.460	1.386
H5	-1.787	-0.258

	C1	O2	O3	H4	H5
C1		1.3514	1.1940	1.0999	1.8996
O2	1.3514		2.2309	2.0568	0.9621
O3	1.1940	2.2309		2.0259	2.9995
H4	1.0999	2.0568	2.0259		2.1125
H5	1.8996	0.9621	2.9995	2.1125

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.704		O2	C1	O3	124.907
O2	C1	H4	109.981		O3	C1	H4	125.112

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.232		O2	C1	O3	122.310
O2	C1	H4	113.689		O3	C1	H4	124.001