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	hartrees
Energy at 0K	-266.023794
Energy at 298.15K	-266.027581
Nuclear repulsion energy	69.827781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3764	80.96
2	A	3613	3577	30.72
3	A	3592	3556	317.00
4	A	2997	2967	15.68
5	A	1739	1721	349.36
6	A	1605	1589	92.31
7	A	1352	1338	2.67
8	A	1274	1262	13.49
9	A	1103	1092	232.59
10	A	1019	1008	4.62
11	A	686	679	128.97
12	A	617	611	43.47
13	A	509	504	105.92
14	A	343	340	141.71
15	A	160	159	9.24
16	A	70	70	32.47
17	A	65	64	82.11
18	A	50	49	19.33

Atom	x (Å)	y (Å)	z (Å)
H1	-1.755	0.357	-0.022
O2	-2.471	-0.307	-0.053
O3	0.164	0.867	-0.006
H4	-3.240	0.136	0.334
C5	0.723	-0.209	0.022
O6	2.056	-0.380	0.000
H7	0.207	-1.185	0.067
H8	2.460	0.512	-0.042

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9775	1.9862	1.5423	2.5427	3.8825	2.4980	4.2180
O2	0.9775		2.8858	0.9677	3.1967	4.5286	2.8215	4.9986
O3	1.9862	2.8858		3.4981	1.2132	2.2663	2.0538	2.3232
H4	1.5423	0.9677	3.4981		3.9900	5.3316	3.7013	5.7242
C5	2.5427	3.1967	1.2132	3.9900		1.3444	1.1043	1.8815
O6	3.8825	4.5286	2.2663	5.3316	1.3444		2.0175	0.9796
H7	2.4980	2.8215	2.0538	3.7013	1.1043	2.0175		2.8217
H8	4.2180	4.9986	2.3232	5.7242	1.8815	0.9796	2.8217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.910	H1	O3	C5	102.568
O2	H1	O3	151.966	O3	C5	O6	124.692
O3	C5	H7	124.738	C5	O6	H8	107.065
O6	C5	H7	110.570

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: PBEPBEultrafine_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	-0.582
4	H	0.000
5	C	0.695
6	O	-0.354
7	H	0.058
8	H	0.182

	x	y	z	Total
	1.751	0.786	0.652	2.028
CHELPG
AIM
ESP

	x	y	z
x	4.109	-0.265	-0.027
y	-0.265	3.883	-0.052
z	-0.027	-0.052	2.404

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

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

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)