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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	-189.629855
Energy at 298.15K
HF Energy	-188.858230
Nuclear repulsion energy	70.726591

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.023	-0.437
O3	1.151	0.108
H4	-0.369	1.445
H5	-0.653	-1.326

	C1	O2	O3	H4	H5
C1		1.3341	1.1918	1.0899	1.8627
O2	1.3341		2.2409	1.9927	0.9622
O3	1.1918	2.2409		2.0234	2.3038
H4	1.0899	1.9927	2.0234		2.7849
H5	1.8627	0.9622	2.3038	2.7849

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.313		O2	C1	O3	124.943
O2	C1	H4	110.174		O3	C1	H4	124.883

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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-189.623055
Energy at 298.15K
HF Energy	-188.850705
Nuclear repulsion energy	70.488057

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.891	-0.620
O3	1.170	0.194
H4	-0.456	1.379
H5	-1.779	-0.264

	C1	O2	O3	H4	H5
C1		1.3413	1.1853	1.0959	1.8931
O2	1.3413		2.2161	2.0458	0.9572
O3	1.1853	2.2161		2.0124	2.9849
H4	1.0959	2.0458	2.0124		2.1094
H5	1.8931	0.9572	2.9849	2.1094