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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	-189.385316
Energy at 298.15K	-189.388079
HF Energy	-188.810601
Nuclear repulsion energy	70.629791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3856	45.87
2	A'	3141	3141	44.62
3	A'	1925	1925	367.17
4	A'	1459	1459	8.84
5	A'	1373	1373	7.96
6	A'	1201	1201	279.78
7	A'	657	657	56.44
8	A"	1091	1091	1.27
9	A"	714	714	183.92

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.023	-0.442
O3	1.152	0.113
H4	-0.379	1.447
H5	-0.655	-1.331

	C1	O2	O3	H4	H5
C1		1.3366	1.1919	1.0960	1.8683
O2	1.3366		2.2441	1.9959	0.9618
O3	1.1919	2.2441		2.0308	2.3129
H4	1.0960	1.9959	2.0308		2.7918
H5	1.8683	0.9618	2.3129	2.7918

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

using model chemistry: MP3=FULL/6-311G*

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	-189.376059
Energy at 298.15K
HF Energy	-188.800613
Nuclear repulsion energy	70.364184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3912	3912	48.75
2	A'	3041	3041	84.78
3	A'	1965	1965	292.80
4	A'	1486	1486	3.69
5	A'	1353	1353	364.78
6	A'	1164	1164	43.08
7	A'	686	686	11.92
8	A"	1069	1069	0.74
9	A"	517	517	119.44

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-0.892	-0.625
O3	1.172	0.201
H4	-0.460	1.384
H5	-1.782	-0.274

	C1	O2	O3	H4	H5
C1		1.3440	1.1854	1.1037	1.8980
O2	1.3440		2.2224	2.0551	0.9571
O3	1.1854	2.2224		2.0152	2.9912
H4	1.1037	2.0551	2.0152		2.1203
H5	1.8980	0.9571	2.9912	2.1203

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.635		O2	C1	O3	125.033
O2	C1	H4	109.868		O3	C1	H4	125.100

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.999		O2	C1	O3	122.834
O2	C1	H4	113.838		O3	C1	H4	123.328