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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	-189.566413
Energy at 298.15K	-189.569137
HF Energy	-188.844497
Nuclear repulsion energy	70.300221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3767	3631
2	A'	3099	2987
3	A'	1818	1752
4	A'	1414	1363
5	A'	1317	1270
6	A'	1140	1099
7	A'	633	610
8	A"	1070	1031
9	A"	673	649

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.030	-0.441
O3	1.159	0.111
H4	-0.376	1.444
H5	-0.652	-1.330

	C1	O2	O3	H4	H5
C1		1.3431	1.1996	1.0900	1.8688
O2	1.3431		2.2573	1.9949	0.9672
O3	1.1996	2.2573		2.0334	2.3138
H4	1.0900	1.9949	2.0334		2.7882
H5	1.8688	0.9672	2.3138	2.7882

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

using model chemistry: CCSD(T)=FULL/aug-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	-189.559608
Energy at 298.15K
HF Energy	-188.836916
Nuclear repulsion energy	70.072518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3829	3690
2	A'	3017	2908
3	A'	1859	1792
4	A'	1420	1368
5	A'	1291	1244
6	A'	1120	1079
7	A'	657	633
8	A"	1042	1004
9	A"	515	497

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.897	-0.624
O3	1.178	0.195
H4	-0.460	1.380
H5	-1.786	-0.256

	C1	O2	O3	H4	H5
C1		1.3504	1.1931	1.0961	1.8973
O2	1.3504		2.2309	2.0514	0.9623
O3	1.1931	2.2309		2.0214	2.9978
H4	1.0961	2.0514	2.0214		2.1055
H5	1.8973	0.9623	2.9978	2.1055

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.849		O2	C1	O3	125.091
O2	C1	H4	109.715		O3	C1	H4	125.194

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.095		O2	C1	O3	122.469
O2	C1	H4	113.559		O3	C1	H4	123.972