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	hartrees
Energy at 0K	-266.160126
Energy at 298.15K	-266.163492
HF Energy	-266.160126
Nuclear repulsion energy	114.866863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3794	90.22
2	A	3727	3678	35.97
3	A	3662	3614	46.92
4	A	3009	2970	19.84
5	A	1775	1752	336.50
6	A	1615	1594	71.04
7	A	1385	1367	5.01
8	A	1252	1236	0.88
9	A	1060	1046	260.67
10	A	1025	1011	3.57
11	A	656	648	128.62
12	A	611	603	32.65
13	A	342	337	115.49
14	A	205	202	96.51
15	A	111	110	15.15
16	A	91	90	76.97
17	A	61	60	39.43
18	A	37	36	3.35

Atom	x (Å)	y (Å)	z (Å)
H1	1.923	0.446	-0.028
O2	2.506	-0.322	-0.084
O3	-0.272	0.911	0.011
H4	3.250	-0.111	0.490
H5	-0.969	1.585	-0.067
C6	-0.889	-0.304	0.037
O7	-2.078	-0.464	-0.019
H8	-0.126	-1.093	0.116

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9663	2.2435	1.5302	3.1078	2.9104	4.1026	2.5667
O2	0.9663		3.0409	0.9635	3.9640	3.3973	4.5867	2.7505
O3	2.2435	3.0409		3.6986	0.9729	1.3625	2.2699	2.0119
H4	1.5302	0.9635	3.6986		4.5811	4.1685	5.3641	3.5368
H5	3.1078	3.9640	0.9729	4.5811		1.8936	2.3309	2.8136
C6	2.9104	3.3973	1.3625	4.1685	1.8936		1.2010	1.1002
O7	4.1026	4.5867	2.2699	5.3641	2.3309	1.2010		2.0546
H8	2.5667	2.7505	2.0119	3.5368	2.8136	1.1002	2.0546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.505	H1	O3	H5	148.648
H1	O3	C6	103.257	O2	H1	O3	129.744
O3	C6	O7	125.092	O3	C6	H8	109.107
H5	O3	C6	107.862	O7	C6	H8	125.801

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

using model chemistry: B97D3/6-311+G(3df,2p)

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
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Number	Element	Mulliken
1	H	0.275
2	O	-0.485
3	O	-0.443
4	H	0.215
5	H	0.234
6	C	0.644
7	O	-0.594
8	H	0.153

	x	y	z	Total
	1.309	2.225	0.996	2.767
CHELPG
AIM
ESP

	x	y	z
x	5.979	0.274	0.093
y	0.274	4.927	-0.067
z	0.093	-0.067	3.607

<r²>	134.477
(<r²>)^1/2	11.596

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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