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	hartrees
Energy at 0K	-266.020521
Energy at 298.15K	-266.023895
Nuclear repulsion energy	69.662509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3775	89.70
2	A	3696	3659	43.15
3	A	3619	3583	48.92
4	A	2990	2960	13.29
5	A	1769	1751	326.20
6	A	1592	1576	87.02
7	A	1354	1341	6.14
8	A	1239	1226	2.03
9	A	1065	1054	248.53
10	A	1012	1002	4.25
11	A	658	652	125.98
12	A	604	598	33.16
13	A	339	336	100.49
14	A	234	232	107.46
15	A	116	115	6.10
16	A	76	75	86.32
17	A	50	50	30.56
18	A	49	48	23.34

Atom	x (Å)	y (Å)	z (Å)
H1	1.909	0.477	-0.009
O2	2.443	-0.333	-0.066
O3	-0.257	0.919	0.010
H4	3.286	-0.105	0.353
H5	-0.969	1.587	-0.061
C6	-0.863	-0.301	0.034
O7	-2.056	-0.469	-0.018
H8	-0.091	-1.088	0.106

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9716	2.2106	1.5383	3.0850	2.8797	4.0758	2.5422
O2	0.9716		2.9771	0.9683	3.9151	3.3084	4.5012	2.6503
O3	2.2106	2.9771		3.7040	0.9789	1.3625	2.2720	2.0161
H4	1.5383	0.9683	3.7040		4.5978	4.1665	5.3670	3.5263
H5	3.0850	3.9151	0.9789	4.5978		1.8931	2.3256	2.8202
C6	2.8797	3.3084	1.3625	4.1665	1.8931		1.2050	1.1050
O7	4.0758	4.5012	2.2720	5.3670	2.3256	1.2050		2.0634
H8	2.5422	2.6503	2.0161	3.5263	2.8202	1.1050	2.0634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.926	H1	O3	H5	148.051
H1	O3	C6	104.907	O2	H1	O3	134.905
O3	C6	O7	124.359	O3	C6	H8	109.137
H5	O3	C6	106.762	O7	C6	H8	126.504

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

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	-0.366
4	H	0.000
5	H	0.183
6	C	0.700
7	O	-0.575
8	H	0.059

	x	y	z	Total
	1.538	2.317	0.751	2.881
CHELPG
AIM
ESP

	x	y	z
x	4.070	0.286	0.080
y	0.286	3.912	-0.063
z	0.080	-0.063	2.412

<r²>	0.000
(<r²>)^1/2	0.000

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

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 1)