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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	-189.309814
Energy at 298.15K	-189.312541
HF Energy	-188.779547
Nuclear repulsion energy	69.722347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3742	3566
2	A'	3080	2935
3	A'	1839	1753
4	A'	1413	1346
5	A'	1332	1270
6	A'	1143	1090
7	A'	628	598
8	A"	1052	1003
9	A"	693	661

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.040	-0.443
O3	1.168	0.110
H4	-0.390	1.463
H5	-0.632	-1.330

	C1	O2	O3	H4	H5
C1		1.3535	1.2094	1.1110	1.8628
O2	1.3535		2.2767	2.0140	0.9758
O3	1.2094	2.2767		2.0639	2.3051
H4	1.1110	2.0140	2.0639		2.8030
H5	1.8628	0.9758	2.3051	2.8030

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

using model chemistry: QCISD(T)/cc-pVDZ

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	-189.301518
Energy at 298.15K
HF Energy	-188.770492
Nuclear repulsion energy	69.500261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3811	3632
2	A'	2976	2837
3	A'	1879	1791
4	A'	1423	1356
5	A'	1311	1249
6	A'	1124	1072
7	A'	654	624
8	A"	1031	983
9	A"	512	488

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.905	-0.629
O3	1.188	0.195
H4	-0.472	1.399
H5	-1.789	-0.229

	C1	O2	O3	H4	H5
C1		1.3593	1.2031	1.1189	1.8911
O2	1.3593		2.2498	2.0741	0.9698
O3	1.2031	2.2498		2.0510	3.0068
H4	1.1189	2.0741	2.0510		2.0938
H5	1.8911	0.9698	3.0068	2.0938

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	105.053		O2	C1	O3	125.232
O2	C1	H4	109.217		O3	C1	H4	125.551

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.389		O2	C1	O3	122.681
O2	C1	H4	113.276		O3	C1	H4	124.043