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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	-189.573278
Energy at 298.15K	-189.575997
HF Energy	-188.840162
Nuclear repulsion energy	70.312674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3779	3779
2	A'	3098	3098
3	A'	1818	1818
4	A'	1414	1414
5	A'	1314	1314
6	A'	1140	1140
7	A'	629	629
8	A"	1056	1056
9	A"	677	677

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.030	-0.439
O3	1.158	0.109
H4	-0.373	1.450
H5	-0.652	-1.329

	C1	O2	O3	H4	H5
C1		1.3419	1.1996	1.0944	1.8678
O2	1.3419		2.2559	1.9998	0.9670
O3	1.1996	2.2559		2.0356	2.3121
H4	1.0944	1.9998	2.0356		2.7930
H5	1.8678	0.9670	2.3121	2.7930

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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	-189.566549
Energy at 298.15K
HF Energy	-188.832551
Nuclear repulsion energy	70.090869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3844	3844
2	A'	3012	3012
3	A'	1859	1859
4	A'	1426	1426
5	A'	1290	1290
6	A'	1121	1121
7	A'	659	659
8	A"	1035	1035
9	A"	527	527

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.897	-0.623
O3	1.178	0.193
H4	-0.460	1.385
H5	-1.786	-0.257

	C1	O2	O3	H4	H5
C1		1.3486	1.1931	1.1008	1.8980
O2	1.3486		2.2289	2.0543	0.9620
O3	1.1931	2.2289		2.0256	2.9978
H4	1.1008	2.0543	2.0256		2.1102
H5	1.8980	0.9620	2.9978	2.1102

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.864		O2	C1	O3	125.056
O2	C1	H4	109.926		O3	C1	H4	125.018

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.317		O2	C1	O3	122.425
O2	C1	H4	113.611		O3	C1	H4	123.964