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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	-189.364657
Energy at 298.15K	-189.367356
HF Energy	-188.794741
Nuclear repulsion energy	69.445853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3721	3609
2	A'	3099	3006
3	A'	1774	1721
4	A'	1391	1350
5	A'	1302	1263
6	A'	1109	1076
7	A'	617	598
8	A"	1034	1003
9	A"	664	644

Atom	x (Å)	y (Å)
C1	0.000	0.426
O2	-1.043	-0.447
O3	1.173	0.112
H4	-0.382	1.464
H5	-0.655	-1.341

	C1	O2	O3	H4	H5
C1		1.3609	1.2145	1.1055	1.8847
O2	1.3609		2.2859	2.0225	0.9744
O3	1.2145	2.2859		2.0604	2.3350
H4	1.1055	2.0225	2.0604		2.8180
H5	1.8847	0.9744	2.3350	2.8180

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

using model chemistry: QCISD(T)=FULL/aug-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	-189.357960
Energy at 298.15K
HF Energy	-188.787014
Nuclear repulsion energy	69.237654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3777	3665
2	A'	3014	2923
3	A'	1814	1759
4	A'	1398	1356
5	A'	1284	1246
6	A'	1088	1056
7	A'	639	620
8	A"	1010	980
9	A"	509	494

Atom	x (Å)	y (Å)
C1	0.000	0.392
O2	-0.908	-0.631
O3	1.192	0.194
H4	-0.463	1.402
H5	-1.801	-0.254

	C1	O2	O3	H4	H5
C1		1.3680	1.2078	1.1118	1.9135
O2	1.3680		2.2563	2.0820	0.9696
O3	1.2078	2.2563		2.0486	3.0263
H4	1.1118	2.0820	2.0486		2.1295
H5	1.9135	0.9696	3.0263	2.1295

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.446		O2	C1	O3	125.055
O2	C1	H4	109.739		O3	C1	H4	125.206

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.686		O2	C1	O3	122.200
O2	C1	H4	113.793		O3	C1	H4	124.008