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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	-189.301316
Energy at 298.15K	-189.304021
HF Energy	-188.773765
Nuclear repulsion energy	69.638231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3787	3634
2	A'	3158	3030
3	A'	1808	1735
4	A'	1425	1368
5	A'	1312	1259
6	A'	1136	1090
7	A'	620	595
8	A"	1049	1006
9	A"	671	644

Atom	x (Å)	y (Å)
C1	0.000	0.426
O2	-1.042	-0.440
O3	1.171	0.105
H4	-0.370	1.455
H5	-0.666	-1.337

	C1	O2	O3	H4	H5
C1		1.3546	1.2146	1.0934	1.8846
O2	1.3546		2.2792	2.0102	0.9726
O3	1.2146	2.2792		2.0489	2.3358
H4	1.0934	2.0102	2.0489		2.8075
H5	1.8846	0.9726	2.3358	2.8075

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

using model chemistry: CCSD(T)/6-31+G**

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	-189.293290
Energy at 298.15K
HF Energy	-188.764653
Nuclear repulsion energy	69.418181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3840	3685
2	A'	3065	2941
3	A'	1850	1775
4	A'	1448	1389
5	A'	1289	1237
6	A'	1118	1073
7	A'	646	620
8	A"	1028	986
9	A"	511	490

Atom	x (Å)	y (Å)
C1	0.000	0.390
O2	-0.909	-0.623
O3	1.191	0.188
H4	-0.450	1.394
H5	-1.804	-0.253

	C1	O2	O3	H4	H5
C1		1.3615	1.2078	1.1001	1.9148
O2	1.3615		2.2513	2.0691	0.9680
O3	1.2078	2.2513		2.0361	3.0267
H4	1.1001	2.0691	2.0361		2.1321
H5	1.9148	0.9680	3.0267	2.1321

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.012		O2	C1	O3	124.946
O2	C1	H4	109.948		O3	C1	H4	125.106

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.404		O2	C1	O3	122.268
O2	C1	H4	113.974		O3	C1	H4	123.759