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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	-189.265733
Energy at 298.15K	-189.268473
HF Energy	-188.768464
Nuclear repulsion energy	70.124922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3867	3626	57.41
2	A'	3178	2980	45.99
3	A'	1908	1789	316.71
4	A'	1463	1372	7.79
5	A'	1360	1276	13.90
6	A'	1180	1106	259.99
7	A'	641	601	54.33
8	A"	1087	1019	0.34
9	A"	693	650	167.76

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.034	-0.439
O3	1.162	0.108
H4	-0.373	1.449
H5	-0.653	-1.329

	C1	O2	O3	H4	H5
C1		1.3458	1.2041	1.0925	1.8694
O2	1.3458		2.2630	2.0004	0.9677
O3	1.2041	2.2630		2.0391	2.3153
H4	1.0925	2.0004	2.0391		2.7922
H5	1.8694	0.9677	2.3153	2.7922

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

using model chemistry: CCD/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	-189.257024
Energy at 298.15K
HF Energy	-188.758857
Nuclear repulsion energy	69.876953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3921	3676	59.85
2	A'	3083	2891	80.90
3	A'	1948	1826	257.78
4	A'	1492	1399	3.02
5	A'	1328	1245	344.86
6	A'	1163	1091	36.53
7	A'	670	628	10.92
8	A"	1069	1003	1.64
9	A"	504	472	103.39

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.901	-0.623
O3	1.182	0.192
H4	-0.454	1.387
H5	-1.792	-0.256

	C1	O2	O3	H4	H5
C1		1.3525	1.1980	1.0995	1.9034
O2	1.3525		2.2372	2.0589	0.9630
O3	1.1980	2.2372		2.0260	3.0077
H4	1.0995	2.0589	2.0260		2.1191
H5	1.9034	0.9630	3.0077	2.1191

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.668		O2	C1	O3	125.031
O2	C1	H4	109.821		O3	C1	H4	125.148

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.425		O2	C1	O3	122.497
O2	C1	H4	113.822		O3	C1	H4	123.681