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	hartrees
Energy at 0K	-266.214799
Energy at 298.15K	-266.218385
Counterpoise corrected energy	-266.214136
CP Energy at 298.15K	-266.217643
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.628185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3783	96.74
2	A	3791	3655	25.94
3	A	3739	3605	67.05
4	A	3120	3009	6.42
5	A	1821	1756	371.74
6	A	1606	1548	134.26
7	A	1407	1357	9.00
8	A	1273	1227	6.58
9	A	1115	1075	289.75
10	A	1058	1020	3.06
11	A	668	644	167.12
12	A	622	600	37.56
13	A	330	318	85.03
14	A	286	276	166.57
15	A	134	129	1.43
16	A	86	83	192.63
17	A	78	76	15.98
18	A	61	59	6.75

Atom	x (Å)	y (Å)	z (Å)
H1	1.921	0.532	-0.000
O2	2.346	-0.338	-0.001
O3	-0.256	0.943	0.000
H4	3.298	-0.182	0.001
H5	-0.978	1.596	-0.001
C6	-0.816	-0.295	0.001
O7	-2.005	-0.495	-0.001
H8	-0.027	-1.057	0.003

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9676	2.2160	1.5504	3.0890	2.8592	4.0583	2.5145
O2	0.9676		2.9002	0.9643	3.8459	3.1619	4.3537	2.4801
O3	2.2160	2.9002		3.7277	0.9738	1.3583	2.2640	2.0131
H4	1.5504	0.9643	3.7277		4.6311	4.1149	5.3117	3.4383
H5	3.0890	3.8459	0.9738	4.6311		1.8978	2.3293	2.8185
C6	2.8592	3.1619	1.3583	4.1149	1.8978		1.2059	1.0966
O7	4.0583	4.3537	2.2640	5.3117	2.3293	1.2059		2.0558
H8	2.5145	2.4801	2.0131	3.4383	2.8185	1.0966	2.0558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.749	H1	O3	H5	148.574
H1	O3	C6	103.634	O2	H1	O3	126.719
O3	C6	O7	123.881	O3	C6	H8	109.720
H5	O3	C6	107.792	O7	C6	H8	126.400

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

using model chemistry: B3LYP/6-31+G**

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	0.373
2	O	-0.738
3	O	-0.480
4	H	0.374
5	H	0.381
6	C	0.351
7	O	-0.437
8	H	0.176

	x	y	z	Total
	2.158	2.578	0.004	3.362
CHELPG
AIM
ESP

	x	y	z
x	5.317	0.249	0.002
y	0.249	4.252	-0.001
z	0.002	-0.001	2.895

<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/6-31+G**

States and conformations

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