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	hartrees
Energy at 0K	-266.225255
Energy at 298.15K	-266.230046
Nuclear repulsion energy	9.065831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3754	101.91
2	A	3675	3544	208.02
3	A	3369	3249	598.94
4	A	3090	2980	70.47
5	A	1778	1715	363.04
6	A	1605	1548	165.76
7	A	1442	1390	1.52
8	A	1382	1333	18.74
9	A	1220	1176	234.24
10	A	1064	1026	10.00
11	A	914	882	157.81
12	A	691	666	47.70
13	A	592	571	192.30
14	A	371	358	97.02
15	A	253	244	133.71
16	A	205	197	25.53
17	A	189	182	53.23
18	A	170	164	12.86

Atom	x (Å)	y (Å)	z (Å)
H1	0.393	0.979	0.001
O2	-0.587	1.134	0.007
O3	1.905	0.006	-0.084
C4	-1.210	-0.041	0.008
O5	-0.669	-1.133	0.004
H6	-2.300	0.091	0.013
H7	2.620	-0.077	0.558
H8	1.358	-0.800	-0.029

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9925	1.7999	1.8996	2.3635	2.8355	2.5270	2.0244
O2	0.9925		2.7372	1.3298	2.2686	2.0053	3.4725	2.7440
O3	1.7999	2.7372		3.1162	2.8153	4.2067	0.9649	0.9753
C4	1.8996	1.3298	3.1162		1.2189	1.0982	3.8693	2.6784
O5	2.3635	2.2686	2.8153	1.2189		2.0397	3.4979	2.0544
H6	2.8355	2.0053	4.2067	1.0982	2.0397		4.9528	3.7657
H7	2.5270	3.4725	0.9649	3.8693	3.4979	4.9528		1.5678
H8	2.0244	2.7440	0.9753	2.6784	2.0544	3.7657	1.5678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.901	H1	O3	H7	129.626
H1	O3	H8	88.491	O2	H1	O3	156.136
O2	C4	O5	125.722	O2	C4	H6	111.005
O5	C4	H6	123.272	H7	O3	H8	107.815

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

using model chemistry: B3LYP_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	-0.710
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.355
8	H	0.355

	x	y	z	Total
	0.745	0.148	1.274	1.483
CHELPG
AIM
ESP

	x	y	z
x	1.085	0.067	0.071
y	0.067	1.044	0.051
z	0.071	0.051	1.052

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp_opt/6-31+G**

States and conformations

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