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	hartrees
Energy at 0K	-264.913099
Energy at 298.15K	-264.917637
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	123.708460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4229	3843	143.72
2	A	4094	3720	100.64
3	A	3933	3573	435.62
4	A	3237	2941	58.99
5	A	1963	1783	474.22
6	A	1749	1589	143.79
7	A	1549	1408	5.33
8	A	1491	1355	25.57
9	A	1315	1195	281.52
10	A	1203	1093	0.04
11	A	875	795	174.40
12	A	740	672	49.92
13	A	510	463	140.35
14	A	332	302	85.80
15	A	198	180	66.03
16	A	179	163	16.27
17	A	160	145	93.75
18	A	136	124	14.57

Atom	x (Å)	y (Å)	z (Å)
H1	0.313	0.984	-0.000
O2	-0.633	1.106	0.006
O3	1.992	0.013	-0.074
C4	-1.240	-0.050	0.006
O5	-0.708	-1.106	0.004
H6	-2.318	0.074	0.010
H7	2.736	-0.068	0.493
H8	1.506	-0.796	-0.027

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9543	1.9412	1.8658	2.3270	2.7842	2.6873	2.1429
O2	0.9543		2.8452	1.3056	2.2139	1.9759	3.6012	2.8626
O3	1.9412	2.8452		3.2336	2.9245	4.3114	0.9394	0.9450
C4	1.8658	1.3056	3.2336		1.1827	1.0851	4.0058	2.8453
O5	2.3270	2.2139	2.9245	1.1827		1.9957	3.6310	2.2361
H6	2.7842	1.9759	4.3114	1.0851	1.9957		5.0791	3.9214
H7	2.6873	3.6012	0.9394	4.0058	3.6310	5.0791		1.5213
H8	2.1429	2.8626	0.9450	2.8453	2.2361	3.9214	1.5213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.344	H1	O3	H7	134.823
H1	O3	H8	88.918	O2	H1	O3	157.225
O2	C4	O5	125.617	O2	C4	H6	111.147
O5	C4	H6	123.236	H7	O3	H8	107.668

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

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

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	0.352
2	O	-0.635
3	O	-0.529
4	C	0.926
5	O	-0.776
6	H	0.137
7	H	0.205
8	H	0.320

	x	y	z	Total
	0.613	0.304	1.065	1.266
CHELPG
AIM
ESP

	x	y	z
x	4.543	-0.133	0.068
y	-0.133	4.329	0.008
z	0.068	0.008	3.043

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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