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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	-189.567517
Energy at 298.15K	-189.570236
HF Energy	-188.844367
Nuclear repulsion energy	70.263185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3762	3762
2	A'	3097	3097
3	A'	1812	1812
4	A'	1410	1410
5	A'	1313	1313
6	A'	1136	1136
7	A'	630	630
8	A"	1066	1066
9	A"	670	670

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.031	-0.441
O3	1.159	0.111
H4	-0.377	1.444
H5	-0.651	-1.331

	C1	O2	O3	H4	H5
C1		1.3441	1.2003	1.0901	1.8691
O2	1.3441		2.2587	1.9955	0.9674
O3	1.2003	2.2587		2.0343	2.3141
H4	1.0901	1.9955	2.0343		2.7885
H5	1.8691	0.9674	2.3141	2.7885

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

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	-189.560739
Energy at 298.15K
HF Energy	-188.836822
Nuclear repulsion energy	70.049366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3825	3825
2	A'	3016	3016
3	A'	1851	1851
4	A'	1419	1419
5	A'	1289	1289
6	A'	1119	1119
7	A'	657	657
8	A"	1042	1042
9	A"	523	523

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.898	-0.624
O3	1.178	0.195
H4	-0.461	1.380
H5	-1.786	-0.254

	C1	O2	O3	H4	H5
C1		1.3508	1.1936	1.0963	1.8967
O2	1.3508		2.2315	2.0514	0.9626
O3	1.1936	2.2315		2.0227	2.9978
H4	1.0963	2.0514	2.0227		2.1036
H5	1.8967	0.9626	2.9978	2.1036

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.790		O2	C1	O3	125.083
O2	C1	H4	109.691		O3	C1	H4	125.227

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.988		O2	C1	O3	122.446
O2	C1	H4	113.520		O3	C1	H4	124.033