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	hartrees
Energy at 0K	-264.778751
Energy at 298.15K	-264.782469
Counterpoise corrected energy	-264.777211
CP Energy at 298.15K	-264.780698
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.317047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4182	3758	93.76
2	A	4067	3654	26.42
3	A	4040	3630	113.57
4	A	3360	3019	17.98
5	A	2033	1827	449.62
6	A	1830	1644	111.94
7	A	1551	1393	16.87
8	A	1425	1280	11.71
9	A	1262	1134	320.40
10	A	1203	1081	1.20
11	A	710	638	211.53
12	A	693	622	63.52
13	A	378	340	234.86
14	A	216	194	144.87
15	A	134	121	92.56
16	A	119	107	6.91
17	A	88	79	32.30
18	A	64	58	9.61

Atom	x (Å)	y (Å)	z (Å)
H1	1.968	0.519	-0.119
O2	2.430	-0.309	-0.083
O3	-0.308	0.936	0.008
H4	3.030	-0.240	0.646
H5	-1.022	1.568	-0.005
C6	-0.830	-0.289	0.007
O7	-1.990	-0.511	0.003
H8	-0.045	-1.033	0.012

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9487	2.3179	1.5126	3.1709	2.9154	4.0924	2.5451
O2	0.9487		3.0089	0.9474	3.9296	3.2607	4.4254	2.5796
O3	2.3179	3.0089		3.5964	0.9535	1.3314	2.2186	1.9857
H4	1.5126	0.9474	3.5964		4.4844	3.9128	5.0687	3.2381
H5	3.1709	3.9296	0.9535	4.4844		1.8673	2.2935	2.7780
C6	2.9154	3.2607	1.3314	3.9128	1.8673		1.1815	1.0810
O7	4.0924	4.4254	2.2186	5.0687	2.2935	1.1815		2.0143
H8	2.5451	2.5796	1.9857	3.2381	2.7780	1.0810	2.0143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.834	H1	O3	H5	148.593
H1	O3	C6	102.676	O2	H1	O3	129.219
O3	C6	O7	123.872	O3	C6	H8	110.364
H5	O3	C6	108.483	O7	C6	H8	125.764

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

using model chemistry: HF/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	0.459
2	O	-0.891
3	O	-0.692
4	H	0.436
5	H	0.467
6	C	0.517
7	O	-0.513
8	H	0.217

	x	y	z	Total
	1.607	2.449	1.313	3.210
CHELPG
AIM
ESP

	x	y	z
x	3.781	0.004	0.243
y	0.004	3.093	-0.013
z	0.243	-0.013	1.889

<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/6-31G*

States and conformations

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