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	hartrees
Energy at 0K	-265.941199
Energy at 298.15K	-265.946143
Nuclear repulsion energy	8.970226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3742	79.16
2	A	3487	3448	330.67
3	A	3087	3052	639.34
4	A	3006	2972	156.64
5	A	1718	1698	312.37
6	A	1574	1556	146.33
7	A	1417	1400	4.16
8	A	1335	1320	13.30
9	A	1191	1178	194.73
10	A	1027	1015	42.63
11	A	943	933	98.17
12	A	687	679	110.61
13	A	640	633	158.65
14	A	384	380	91.29
15	A	298	295	130.95
16	A	222	219	42.93
17	A	201	199	32.03
18	A	184	182	6.94

Atom	x (Å)	y (Å)	z (Å)
H1	0.433	0.957	-0.005
O2	-0.561	1.145	0.005
O3	1.875	-0.004	-0.093
C4	-1.194	-0.032	0.010
O5	-0.659	-1.141	0.003
H6	-2.293	0.109	0.021
H7	2.509	-0.076	0.641
H8	1.282	-0.793	-0.038

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0113	1.7351	1.9041	2.3649	2.8544	2.4070	1.9451
O2	1.0113		2.6948	1.3364	2.2877	2.0179	3.3643	2.6742
O3	1.7351	2.6948		3.0709	2.7787	4.1704	0.9730	0.9883
C4	1.9041	1.3364	3.0709		1.2313	1.1074	3.7573	2.5907
O5	2.3649	2.2877	2.7787	1.2313		2.0570	3.4029	1.9721
H6	2.8544	2.0179	4.1704	1.1074	2.0570		4.8453	3.6868
H7	2.4070	3.3643	0.9730	3.7573	3.4029	4.8453		1.5758
H8	1.9451	2.6742	0.9883	2.5907	1.9721	3.6868	1.5758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.590	H1	O3	H7	122.948
H1	O3	H8	86.590	O2	H1	O3	156.912
O2	C4	O5	125.937	O2	C4	H6	110.979
O5	C4	H6	123.084	H7	O3	H8	106.916

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: PBEPBE_cp_opt/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	0.000
2	O	0.000
3	O	-0.704
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.352
8	H	0.352

	x	y	z	Total
	0.652	0.194	1.392	1.550
CHELPG
AIM
ESP

	x	y	z
x	1.149	0.050	0.056
y	0.050	1.110	0.055
z	0.056	0.055	1.103

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

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

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)