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	hartrees
Energy at 0K	-264.913786
Energy at 298.15K	-264.918257
Nuclear repulsion energy	9.333315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4227	3846	144.74
2	A	4098	3729	89.94
3	A	3938	3583	433.93
4	A	3236	2945	59.05
5	A	1964	1787	474.37
6	A	1744	1587	150.92
7	A	1548	1409	5.21
8	A	1489	1355	26.59
9	A	1314	1196	282.89
10	A	1203	1095	0.06
11	A	859	781	174.11
12	A	738	672	48.95
13	A	479	436	125.03
14	A	331	301	89.05
15	A	191	174	81.24
16	A	172	157	15.50
17	A	159	145	86.06
18	A	132	120	18.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.309	0.984	0.007
O2	-0.638	1.106	0.007
O3	1.998	0.015	-0.068
C4	-1.245	-0.050	0.004
O5	-0.715	-1.107	0.005
H6	-2.323	0.075	0.002
H7	2.786	-0.071	0.437
H8	1.534	-0.806	-0.018

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9541	1.9491	1.8665	2.3280	2.7839	2.7270	2.1698
O2	0.9541		2.8535	1.3058	2.2140	1.9753	3.6458	2.8935
O3	1.9491	2.8535		3.2446	2.9366	4.3216	0.9398	0.9448
C4	1.8665	1.3058	3.2446		1.1823	1.0847	4.0541	2.8801
O5	2.3280	2.2140	2.9366	1.1823		1.9953	3.6759	2.2688
H6	2.7839	1.9753	4.3216	1.0847	1.9953		5.1290	3.9559
H7	2.7270	3.6458	0.9398	4.0541	3.6759	5.1290		1.5211
H8	2.1698	2.8935	0.9448	2.8801	2.2688	3.9559	1.5211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.398	H1	O3	H7	138.756
H1	O3	H8	90.252	O2	H1	O3	157.382
O2	C4	O5	125.632	O2	C4	H6	111.107
O5	C4	H6	123.262	H7	O3	H8	107.631

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

using model chemistry: HF_cp_opt/6-311+G(3df,2pd)

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	-0.274
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.135
8	H	0.139

	x	y	z	Total
	0.742	0.272	0.960	1.243
CHELPG
AIM
ESP

	x	y	z
x	1.143	0.073	0.079
y	0.073	1.120	0.025
z	0.079	0.025	1.110

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/6-311+G(3df,2pd)

States and conformations

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