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	hartrees
Energy at 0K	-265.479166
Energy at 298.15K
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
2	A'	3859	3713
3	A'	3733	3591
4	A'	3662	3523
5	A'	3161	3041
6	A'	1839	1769
7	A'	1734	1669
8	A'	1434	1380
9	A'	1322	1272
10	A'	1136	1093
11	A'	624	601
12	A'	286	275
13	A'	142	137
14	A'	105	101
15	A"	1058	1018
16	A"	682	657
17	A"	298	287
18	A"	62	60

Atom	x (Å)	y (Å)
H1	0.151	-1.980
O2	1.120	-2.061
O3	-0.996	-0.086
H4	1.293	-3.016
H5	-1.838	0.417
C6	0.000	0.846
O7	-0.197	2.042
H8	0.976	0.345

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9720	2.2141	1.5416	3.1146	2.8300	4.0367	2.4662
O2	0.9720		2.8940	0.9706	3.8584	3.1153	4.3089	2.4097
O3	2.2141	2.8940		3.7177	0.9808	1.3639	2.2727	2.0177
H4	1.5416	0.9706	3.7177		4.6460	4.0727	5.2726	3.3754
H5	3.1146	3.8584	0.9808	4.6460		1.8871	2.3089	2.8142
C6	2.8300	3.1153	1.3639	4.0727	1.8871		1.2118	1.0970
O7	4.0367	4.3089	2.2727	5.2726	2.3089	1.2118		2.0630
H8	2.4662	2.4097	2.0177	3.3754	2.8142	1.0970	2.0630

Number	Element	Mulliken
1	H	0.461
2	O	-0.899
3	O	-0.712
4	H	0.437
5	H	0.469
6	C	0.536
7	O	-0.531
8	H	0.237

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: CCSD(T)_cp/6-31G*

States and conformations

	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

	x	y	z	Total
	-1.596	-3.150	0.000	3.531
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: CCSD(T)_cp/6-31G*

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)