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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	-189.537972
Energy at 298.15K
HF Energy	-188.857860
Nuclear repulsion energy	70.577469

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.025	-0.439
O3	1.153	0.109
H4	-0.370	1.447
H5	-0.652	-1.327

	C1	O2	O3	H4	H5
C1		1.3376	1.1941	1.0919	1.8650
O2	1.3376		2.2460	1.9967	0.9637
O3	1.1941	2.2460		2.0276	2.3064
H4	1.0919	1.9967	2.0276		2.7888
H5	1.8650	0.9637	2.3064	2.7888

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.155		O2	C1	O3	124.937
O2	C1	H4	110.134		O3	C1	H4	124.929

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

using model chemistry: CCSD/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	-189.531165
Energy at 298.15K
HF Energy	-188.850323
Nuclear repulsion energy	70.328805

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.893	-0.623
O3	1.173	0.195
H4	-0.458	1.381
H5	-1.782	-0.265

	C1	O2	O3	H4	H5
C1		1.3451	1.1876	1.0977	1.8967
O2	1.3451		2.2214	2.0503	0.9588
O3	1.1876	2.2214		2.0163	2.9906
H4	1.0977	2.0503	2.0163		2.1128
H5	1.8967	0.9588	2.9906	2.1128