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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	-189.524422
Energy at 298.15K	-189.527122
HF Energy	-188.842540
Nuclear repulsion energy	69.801547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3717	3617
2	A'	3082	2999
3	A'	1756	1709
4	A'	1389	1351
5	A'	1293	1258
6	A'	1110	1080
7	A'	616	599
8	A"	1036	1008
9	A"	667	649

Atom	x (Å)	y (Å)
C1	0.000	0.425
O2	-1.039	-0.442
O3	1.168	0.109
H4	-0.379	1.452
H5	-0.652	-1.333

	C1	O2	O3	H4	H5
C1		1.3528	1.2098	1.0952	1.8749
O2	1.3528		2.2744	2.0059	0.9719
O3	1.2098	2.2744		2.0486	2.3217
H4	1.0952	2.0059	2.0486		2.7990
H5	1.8749	0.9719	2.3217	2.7990

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

using model chemistry: MP4/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	-189.517775
Energy at 298.15K
HF Energy	-188.835004
Nuclear repulsion energy	69.585763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3779	3677
2	A'	2994	2914
3	A'	1795	1747
4	A'	1398	1361
5	A'	1270	1236
6	A'	1097	1067
7	A'	644	627
8	A"	1016	989
9	A"	526	512

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-0.905	-0.626
O3	1.187	0.192
H4	-0.463	1.389
H5	-1.795	-0.249

	C1	O2	O3	H4	H5
C1		1.3596	1.2031	1.1019	1.9046
O2	1.3596		2.2460	2.0626	0.9669
O3	1.2031	2.2460		2.0381	3.0141
H4	1.1019	2.0626	2.0381		2.1103
H5	1.9046	0.9669	3.0141	2.1103

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.352		O2	C1	O3	125.037
O2	C1	H4	109.600		O3	C1	H4	125.363

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.722		O2	C1	O3	122.311
O2	C1	H4	113.434		O3	C1	H4	124.255