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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	-189.545177
Energy at 298.15K	-189.547907
HF Energy	-188.841171
Nuclear repulsion energy	70.306372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3777	3614
2	A'	3103	2969
3	A'	1831	1753
4	A'	1427	1366
5	A'	1328	1271
6	A'	1140	1091
7	A'	632	605
8	A"	1076	1030
9	A"	683	654

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.031	-0.440
O3	1.159	0.110
H4	-0.374	1.444
H5	-0.644	-1.326

	C1	O2	O3	H4	H5
C1		1.3436	1.1997	1.0894	1.8621
O2	1.3436		2.2578	1.9955	0.9673
O3	1.1997	2.2578		2.0323	2.3043
H4	1.0894	1.9955	2.0323		2.7835
H5	1.8621	0.9673	2.3043	2.7835

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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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	-189.538126
Energy at 298.15K
HF Energy	-188.833256
Nuclear repulsion energy	70.080255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3845	3680
2	A'	3019	2889
3	A'	1874	1793
4	A'	1445	1383
5	A'	1300	1244
6	A'	1132	1083
7	A'	666	637
8	A"	1056	1010
9	A"	528	505

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.898	-0.624
O3	1.178	0.195
H4	-0.461	1.378
H5	-1.782	-0.246

	C1	O2	O3	H4	H5
C1		1.3499	1.1933	1.0956	1.8900
O2	1.3499		2.2323	2.0492	0.9619
O3	1.1933	2.2323		2.0210	2.9933
H4	1.0956	2.0492	2.0210		2.0933
H5	1.8900	0.9619	2.9933	2.0933

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.233		O2	C1	O3	125.094
O2	C1	H4	109.767		O3	C1	H4	125.138

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.523		O2	C1	O3	122.622
O2	C1	H4	113.438		O3	C1	H4	123.940