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	hartrees
Energy at 0K	-264.777211
Energy at 298.15K	-264.780698
Nuclear repulsion energy	71.200245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4188	3763	84.07
2	A	4069	3656	23.45
3	A	4043	3633	107.82
4	A	3359	3018	18.34
5	A	2031	1825	443.68
6	A	1827	1641	152.46
7	A	1555	1397	16.96
8	A	1430	1285	13.45
9	A	1264	1136	317.25
10	A	1200	1078	0.96
11	A	712	640	219.45
12	A	693	622	59.27
13	A	288	259	128.98
14	A	251	225	154.26
15	A	105	94	0.44
16	A	73	65	18.91
17	A	71	64	180.49
18	A	56	50	5.86

Atom	x (Å)	y (Å)	z (Å)
H1	2.029	0.550	-0.000
O2	2.408	-0.319	-0.000
O3	-0.330	0.946	-0.000
H4	3.347	-0.196	0.001
H5	-1.055	1.565	0.000
C6	-0.832	-0.286	-0.000
O7	-1.990	-0.526	0.000
H8	-0.037	-1.019	-0.000

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9485	2.3918	1.5147	3.2463	2.9807	4.1601	2.5943
O2	0.9485		3.0163	0.9469	3.9424	3.2405	4.4027	2.5436
O3	2.3918	3.0163		3.8502	0.9532	1.3304	2.2183	1.9865
H4	1.5147	0.9469	3.8502		4.7410	4.1802	5.3469	3.4829
H5	3.2463	3.9424	0.9532	4.7410		1.8645	2.2905	2.7771
C6	2.9807	3.2405	1.3304	4.1802	1.8645		1.1821	1.0812
O7	4.1601	4.4027	2.2183	5.3469	2.2905	1.1821		2.0137
H8	2.5943	2.5436	1.9865	3.4829	2.7771	1.0812	2.0137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.099	H1	O3	H5	149.017
H1	O3	C6	102.651	O2	H1	O3	123.103
O3	C6	O7	123.886	O3	C6	H8	110.494
H5	O3	C6	108.332	O7	C6	H8	125.621

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

using model chemistry: HF_cp_opt/6-31G*

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	-0.669
4	H	0.000
5	H	0.465
6	C	0.528
7	O	-0.509
8	H	0.184

	x	y	z	Total
	2.433	2.641	0.001	3.590
CHELPG
AIM
ESP

	x	y	z
x	2.754	0.115	0.007
y	0.115	2.489	-0.005
z	0.007	-0.005	1.255

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/6-31G*

States and conformations

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