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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	-189.286409
Energy at 298.15K	-189.289131
HF Energy	-188.767051
Nuclear repulsion energy	69.769477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3804	3608
2	A'	3147	2985
3	A'	1843	1748
4	A'	1438	1364
5	A'	1339	1270
6	A'	1149	1090
7	A'	623	591
8	A"	1059	1004
9	A"	697	661

Atom	x (Å)	y (Å)
C1	0.000	0.425
O2	-1.041	-0.439
O3	1.169	0.105
H4	-0.375	1.453
H5	-0.652	-1.329

	C1	O2	O3	H4	H5
C1		1.3525	1.2120	1.0943	1.8711
O2	1.3525		2.2758	2.0054	0.9712
O3	1.2120	2.2758		2.0497	2.3178
H4	1.0943	2.0054	2.0497		2.7955
H5	1.8711	0.9712	2.3178	2.7955

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

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

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	-189.277640
Energy at 298.15K
HF Energy	-188.757507
Nuclear repulsion energy	69.532143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3860	3662
2	A'	3047	2890
3	A'	1885	1788
4	A'	1466	1390
5	A'	1307	1239
6	A'	1138	1079
7	A'	652	618
8	A"	1041	987
9	A"	513	487

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-0.908	-0.623
O3	1.189	0.190
H4	-0.455	1.391
H5	-1.797	-0.245

	C1	O2	O3	H4	H5
C1		1.3586	1.2057	1.1017	1.9049
O2	1.3586		2.2493	2.0645	0.9662
O3	1.2057	2.2493		2.0362	3.0177
H4	1.1017	2.0645	2.0362		2.1159
H5	1.9049	0.9662	3.0177	2.1159

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.096		O2	C1	O3	125.008
O2	C1	H4	109.636		O3	C1	H4	125.356

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.870		O2	C1	O3	122.489
O2	C1	H4	113.693		O3	C1	H4	123.817