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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	-189.503185
Energy at 298.15K	-189.505900
HF Energy	-188.839735
Nuclear repulsion energy	70.185395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3773	3599
2	A'	3087	2944
3	A'	1810	1727
4	A'	1409	1344
5	A'	1310	1249
6	A'	1133	1081
7	A'	626	597
8	A"	1051	1002
9	A"	674	643

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.032	-0.441
O3	1.160	0.109
H4	-0.375	1.452
H5	-0.651	-1.331

	C1	O2	O3	H4	H5
C1		1.3451	1.2015	1.0959	1.8701
O2	1.3451		2.2601	2.0034	0.9680
O3	1.2015	2.2601		2.0393	2.3145
H4	1.0959	2.0034	2.0393		2.7965
H5	1.8701	0.9680	2.3145	2.7965

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

using model chemistry: QCISD(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	-189.496460
Energy at 298.15K
HF Energy	-188.832148
Nuclear repulsion energy	69.973474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3838	3660
2	A'	3003	2864
3	A'	1852	1766
4	A'	1420	1354
5	A'	1287	1228
6	A'	1115	1063
7	A'	656	626
8	A"	1029	981
9	A"	523	499

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.898	-0.624
O3	1.179	0.193
H4	-0.462	1.387
H5	-1.788	-0.257

	C1	O2	O3	H4	H5
C1		1.3518	1.1948	1.1022	1.9005
O2	1.3518		2.2322	2.0578	0.9629
O3	1.1948	2.2322		2.0293	3.0014
H4	1.1022	2.0578	2.0293		2.1123
H5	1.9005	0.9629	3.0014	2.1123

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.760		O2	C1	O3	125.019
O2	C1	H4	109.889		O3	C1	H4	125.092

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.225		O2	C1	O3	122.336
O2	C1	H4	113.589		O3	C1	H4	124.075