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	hartrees
Energy at 0K	-266.182330
Energy at 298.15K	-266.187349
Nuclear repulsion energy	9.034367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3811	3651	55.47
2	A	3605	3453	182.60
3	A	3245	3109	582.16
4	A	3081	2952	117.61
5	A	1816	1739	274.64
6	A	1711	1639	151.88
7	A	1494	1432	4.15
8	A	1413	1354	17.74
9	A	1239	1187	204.68
10	A	1076	1031	21.50
11	A	979	938	156.40
12	A	719	689	95.45
13	A	641	614	178.58
14	A	384	368	92.24
15	A	298	286	97.78
16	A	257	246	33.57
17	A	202	194	39.47
18	A	184	176	6.42

Atom	x (Å)	y (Å)	z (Å)
H1	0.421	0.944	-0.005
O2	-0.560	1.136	0.007
O3	1.898	-0.007	-0.094
C4	-1.200	-0.029	0.008
O5	-0.682	-1.130	0.006
H6	-2.288	0.128	0.012
H7	2.493	-0.089	0.666
H8	1.327	-0.802	-0.062

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0003	1.7579	1.8908	2.3492	2.8299	2.4100	1.9678
O2	1.0003		2.7123	1.3290	2.2694	2.0006	3.3549	2.7063
O3	1.7579	2.7123		3.0994	2.8154	4.1896	0.9688	0.9793
C4	1.8908	1.3290	3.0994		1.2171	1.0998	3.7514	2.6440
O5	2.3492	2.2694	2.8154	1.2171		2.0408	3.4055	2.0371
H6	2.8299	2.0006	4.1896	1.0998	2.0408		4.8305	3.7344
H7	2.4100	3.3549	0.9688	3.7514	3.4055	4.8305		1.5480
H8	1.9678	2.7063	0.9793	2.6440	2.0371	3.7344	1.5480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.698	H1	O3	H7	121.484
H1	O3	H8	87.050	O2	H1	O3	158.209
O2	C4	O5	126.027	O2	C4	H6	110.560
O5	C4	H6	123.412	H7	O3	H8	105.239

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

using model chemistry: B3LYPultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.774
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.388
8	H	0.386

	x	y	z	Total
	0.759	0.060	1.396	1.590
CHELPG
AIM
ESP

	x	y	z
x	0.750	0.262	0.232
y	0.262	0.756	-0.001
z	0.232	-0.001	0.841

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

States and conformations

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