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	hartrees
Energy at 0K	-265.896718
Energy at 298.15K	-265.890504
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3622	46.10
2	A	3355	3300	388.75
3	A	3005	2955	26.37
4	A	2885	2837	770.74
5	A	1743	1714	242.75
6	A	1688	1660	115.21
7	A	1487	1462	1.24
8	A	1362	1339	10.98
9	A	1221	1201	159.04
10	A	1074	1057	93.48
11	A	991	975	27.67
12	A	811	798	326.89
13	A	692	681	15.71
14	A	431	424	87.10
15	A	362	356	69.38
16	A	289	284	51.35
17	A	235	231	8.45
18	A	221	217	12.75

Atom	x (Å)	y (Å)	z (Å)
H1	0.468	0.934	-0.044
O2	-0.534	1.147	-0.004
O3	1.850	-0.016	-0.095
C4	-1.168	-0.024	0.018
O5	-0.645	-1.140	-0.002
H6	-2.266	0.121	0.058
H7	2.232	-0.060	0.805
H8	1.204	-0.776	-0.116

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0253	1.6780	1.8970	2.3542	2.8548	2.1956	1.8633
O2	1.0253		2.6543	1.3314	2.2893	2.0142	3.1243	2.5945
O3	1.6780	2.6543		3.0201	2.7377	4.1216	0.9787	0.9973
C4	1.8970	1.3314	3.0201		1.2326	1.1088	3.4900	2.4922
O5	2.3542	2.2893	2.7377	1.2326		2.0551	3.1768	1.8880
H6	2.8548	2.0142	4.1216	1.1088	2.0551		4.5636	3.5890
H7	2.1956	3.1243	0.9787	3.4900	3.1768	4.5636		1.5545
H8	1.8633	2.5945	0.9973	2.4922	1.8880	3.5890	1.5545

Number	Element	Mulliken
1	H	0.417
2	O	-0.503
3	O	-0.763
4	C	0.310
5	O	-0.420
6	H	0.154
7	H	0.398
8	H	0.408

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

using model chemistry: PBEPBEultrafine_cp/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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	x	y	z	Total
	0.367	0.200	1.492	1.549
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp/6-31G*

States and conformations

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