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	hartrees
Energy at 0K	-266.190820
Energy at 298.15K	-266.195151
HF Energy	-266.190820
Nuclear repulsion energy	118.357184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3963	3791	60.82
2	A	3823	3657	38.56
3	A	3819	3653	146.95
4	A	3117	2982	16.13
5	A	1842	1762	381.90
6	A	1664	1592	54.80
7	A	1441	1378	5.45
8	A	1344	1285	20.90
9	A	1188	1136	235.63
10	A	1109	1061	1.37
11	A	716	685	159.91
12	A	654	626	29.79
13	A	592	566	352.15
14	A	272	260	93.06
15	A	209	200	107.96
16	A	185	177	0.77
17	A	136	130	15.54
18	A	107	102	14.96

Atom	x (Å)	y (Å)	z (Å)
H1	-1.816	0.455	-0.074
O2	-2.423	-0.289	-0.102
O3	0.225	0.946	0.007
H4	-2.893	-0.251	0.730
C5	0.672	-0.167	0.016
O6	1.967	-0.468	-0.001
H7	0.059	-1.076	0.043
H8	2.463	0.360	-0.026

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9612	2.1013	1.5185	2.5668	3.8948	2.4240	4.2804
O2	0.9612		2.9247	0.9560	3.1004	4.3953	2.6082	4.9298
O3	2.1013	2.9247		3.4178	1.2000	2.2432	2.0296	2.3134
H4	1.5185	0.9560	3.4178		3.6369	4.9193	3.1409	5.4434
C5	2.5668	3.1004	1.2000	3.6369		1.3292	1.0967	1.8671
O6	3.8948	4.3953	2.2432	4.9193	1.3292		2.0034	0.9648
H7	2.4240	2.6082	2.0296	3.1409	1.0967	2.0034		2.8011
H8	4.2804	4.9298	2.3134	5.4434	1.8671	0.9648	2.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.754	H1	O3	C5	98.360
O2	H1	O3	142.738	O3	C5	O6	124.899
O3	C5	H7	124.118	C5	O6	H8	107.907
O6	C5	H7	110.984

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

using model chemistry: wB97X-D/6-311G**

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	0.256
2	O	-0.498
3	O	-0.364
4	H	0.244
5	C	0.270
6	O	-0.296
7	H	0.126
8	H	0.262

	x	y	z	Total
	1.947	0.284	1.465	2.453
CHELPG
AIM
ESP

	x	y	z
x	4.494	-0.141	-0.141
y	-0.141	3.656	-0.007
z	-0.141	-0.007	2.371

<r²>	121.712
(<r²>)^1/2	11.032

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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