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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	-189.503005
Energy at 298.15K	-189.505726
HF Energy	-188.840478
Nuclear repulsion energy	70.100241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3758	3565
2	A'	3086	2927
3	A'	1819	1726
4	A'	1414	1341
5	A'	1324	1256
6	A'	1133	1075
7	A'	628	595
8	A"	1060	1005
9	A"	678	643

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.034	-0.442
O3	1.162	0.110
H4	-0.377	1.450
H5	-0.643	-1.329

	C1	O2	O3	H4	H5
C1		1.3480	1.2029	1.0947	1.8652
O2	1.3480		2.2644	2.0029	0.9690
O3	1.2029	2.2644		2.0404	2.3080
H4	1.0947	2.0029	2.0404		2.7912
H5	1.8652	0.9690	2.3080	2.7912

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

using model chemistry: QCISD(T)/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	-189.495899
Energy at 298.15K
HF Energy	-188.832546
Nuclear repulsion energy	69.872983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3825	3629
2	A'	2999	2845
3	A'	1861	1765
4	A'	1427	1354
5	A'	1296	1229
6	A'	1122	1065
7	A'	658	624
8	A"	1037	984
9	A"	517	490

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.900	-0.627
O3	1.181	0.196
H4	-0.464	1.384
H5	-1.785	-0.246

	C1	O2	O3	H4	H5
C1		1.3545	1.1965	1.1011	1.8936
O2	1.3545		2.2384	2.0575	0.9636
O3	1.1965	2.2384		2.0293	2.9995
H4	1.1011	2.0575	2.0293		2.0981
H5	1.8936	0.9636	2.9995	2.0981

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.066		O2	C1	O3	125.076
O2	C1	H4	109.724		O3	C1	H4	125.200

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.365		O2	C1	O3	122.560
O2	C1	H4	113.429		O3	C1	H4	124.012