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	hartrees
Energy at 0K	-266.309330
Energy at 298.15K	-266.312736
Nuclear repulsion energy	70.218179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3916	3798	104.11
2	A	3806	3691	33.99
3	A	3745	3632	68.24
4	A	3077	2985	11.62
5	A	1822	1768	363.04
6	A	1626	1577	109.18
7	A	1409	1367	6.89
8	A	1284	1245	3.09
9	A	1108	1074	277.35
10	A	1062	1030	1.89
11	A	661	641	143.04
12	A	630	611	35.27
13	A	315	306	67.14
14	A	263	255	139.48
15	A	117	114	2.38
16	A	66	64	92.08
17	A	58	56	20.07
18	A	42	41	49.34

Atom	x (Å)	y (Å)	z (Å)
H1	1.926	0.492	-0.001
O2	2.419	-0.335	-0.012
O3	-0.266	0.918	0.002
H4	3.345	-0.091	0.062
H5	-0.967	1.587	-0.011
C6	-0.856	-0.299	0.006
O7	-2.038	-0.473	-0.003
H8	-0.088	-1.079	0.018

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9630	2.2333	1.5352	3.0938	2.8920	4.0797	2.5545
O2	0.9630		2.9636	0.9602	3.8942	3.2753	4.4594	2.6157
O3	2.2333	2.9636		3.7500	0.9692	1.3524	2.2527	2.0052
H4	1.5352	0.9602	3.7500		4.6279	4.2062	5.3969	3.5729
H5	3.0938	3.8942	0.9692	4.6279		1.8895	2.3218	2.8076
C6	2.8920	3.2753	1.3524	4.2062	1.8895		1.1950	1.0945
O7	4.0797	4.4594	2.2527	5.3969	2.3218	1.1950		2.0419
H8	2.5545	2.6157	2.0052	3.5729	2.8076	1.0945	2.0419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.930	H1	O3	H5	147.338
H1	O3	C6	104.840	O2	H1	O3	131.818
O3	C6	O7	124.218	O3	C6	H8	109.624
H5	O3	C6	107.815	O7	C6	H8	126.158

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

using model chemistry: B3LYP_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	-0.437
4	H	0.000
5	H	0.215
6	C	0.686
7	O	-0.565
8	H	0.101

	x	y	z	Total
	1.871	2.425	0.140	3.066
CHELPG
AIM
ESP

	x	y	z
x	3.921	0.346	-0.027
y	0.346	3.865	0.024
z	-0.027	0.024	2.359

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp_opt/6-311+G(3df,2pd)

States and conformations

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