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	hartrees
Energy at 0K	-266.309329
Energy at 298.15K	-266.312677
Nuclear repulsion energy	70.218582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3916	3798	103.62
2	A	3805	3691	34.68
3	A	3743	3631	68.24
4	A	3076	2984	11.77
5	A	1822	1767	363.16
6	A	1626	1577	109.21
7	A	1409	1367	6.87
8	A	1284	1245	3.09
9	A	1108	1075	277.36
10	A	1061	1029	1.88
11	A	660	640	143.25
12	A	630	611	35.25
13	A	316	307	66.82
14	A	261	254	140.11
15	A	118	114	2.34
16	A	60	58	16.95
17	A	53	52	36.52
18	A	23	22	107.71

Atom	x (Å)	y (Å)	z (Å)
H1	1.926	0.491	-0.001
O2	2.420	-0.335	-0.010
O3	-0.266	0.918	0.002
H4	3.346	-0.090	0.051
H5	-0.966	1.587	-0.010
C6	-0.856	-0.299	0.005
O7	-2.039	-0.472	-0.003
H8	-0.090	-1.080	0.017

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9630	2.2325	1.5352	3.0926	2.8923	4.0799	2.5557
O2	0.9630		2.9632	0.9601	3.8936	3.2764	4.4606	2.6177
O3	2.2325	2.9632		3.7496	0.9692	1.3523	2.2526	2.0053
H4	1.5352	0.9601	3.7496		4.6270	4.2077	5.3985	3.5756
H5	3.0926	3.8936	0.9692	4.6270		1.8895	2.3217	2.8076
C6	2.8923	3.2764	1.3523	4.2077	1.8895		1.1950	1.0945
O7	4.0799	4.4606	2.2526	5.3985	2.3217	1.1950		2.0419
H8	2.5557	2.6177	2.0053	3.5756	2.8076	1.0945	2.0419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.936	H1	O3	H5	147.282
H1	O3	C6	104.898	O2	H1	O3	131.863
O3	C6	O7	124.216	O3	C6	H8	109.626
H5	O3	C6	107.813	O7	C6	H8	126.158

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

using model chemistry: B3LYPultrafine_cp_opt/6-311+G(3df,2pd)

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	0.000
2	O	0.000
3	O	-0.398
4	H	0.000
5	H	0.202
6	C	0.696
7	O	-0.586
8	H	0.087

	x	y	z	Total
	1.870	2.425	0.116	3.065
CHELPG
AIM
ESP

	x	y	z
x	3.854	0.266	0.040
y	0.266	3.651	-0.030
z	0.040	-0.030	2.306

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-311+G(3df,2pd)

States and conformations

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