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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	-189.502098
Energy at 298.15K	-189.504815
HF Energy	-188.839873
Nuclear repulsion energy	70.224507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3778	3728
2	A'	3089	3049
3	A'	1816	1792
4	A'	1411	1393
5	A'	1313	1296
6	A'	1138	1123
7	A'	628	620
8	A"	1053	1039
9	A"	674	665

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.031	-0.441
O3	1.159	0.109
H4	-0.375	1.451
H5	-0.652	-1.331

	C1	O2	O3	H4	H5
C1		1.3442	1.2008	1.0958	1.8698
O2	1.3442		2.2585	2.0027	0.9678
O3	1.2008	2.2585		2.0384	2.3138
H4	1.0958	2.0027	2.0384		2.7960
H5	1.8698	0.9678	2.3138	2.7960

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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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	-189.495344
Energy at 298.15K
HF Energy	-188.832276
Nuclear repulsion energy	70.008836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3843	3793
2	A'	3005	2966
3	A'	1856	1832
4	A'	1423	1404
5	A'	1290	1273
6	A'	1119	1104
7	A'	658	650
8	A"	1031	1018
9	A"	523	516

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.897	-0.624
O3	1.179	0.193
H4	-0.462	1.387
H5	-1.788	-0.258

	C1	O2	O3	H4	H5
C1		1.3509	1.1942	1.1021	1.9000
O2	1.3509		2.2310	2.0573	0.9627
O3	1.1942	2.2310		2.0283	3.0004
H4	1.1021	2.0573	2.0283		2.1125
H5	1.9000	0.9627	3.0004	2.1125

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.814		O2	C1	O3	125.010
O2	C1	H4	109.910		O3	C1	H4	125.080

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.271		O2	C1	O3	122.350
O2	C1	H4	113.615		O3	C1	H4	124.035