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	hartrees
Energy at 0K	-266.225250
Energy at 298.15K	-266.230038
Nuclear repulsion energy	9.065941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3753	101.69
2	A	3675	3542	208.27
3	A	3368	3246	599.57
4	A	3089	2978	70.56
5	A	1778	1714	363.03
6	A	1606	1548	165.49
7	A	1441	1389	1.50
8	A	1382	1332	18.76
9	A	1220	1176	234.20
10	A	1064	1026	9.83
11	A	913	880	158.10
12	A	691	666	48.15
13	A	593	571	192.48
14	A	371	358	96.79
15	A	252	243	131.68
16	A	204	197	25.41
17	A	188	181	55.00
18	A	170	164	12.87

Atom	x (Å)	y (Å)	z (Å)
H1	0.393	0.978	0.000
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	0.014
H7	2.619	-0.077	0.559
H8	1.358	-0.800	-0.029

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9925	1.7997	1.8996	2.3633	2.8355	2.5260	2.0239
O2	0.9925		2.7371	1.3298	2.2686	2.0054	3.4715	2.7437
O3	1.7997	2.7371		3.1163	2.8154	4.2068	0.9648	0.9753
C4	1.8996	1.3298	3.1163		1.2189	1.0982	3.8683	2.6783
O5	2.3633	2.2686	2.8154	1.2189		2.0397	3.4971	2.0543
H6	2.8355	2.0054	4.2068	1.0982	2.0397		4.9517	3.7656
H7	2.5260	3.4715	0.9648	3.8683	3.4971	4.9517		1.5677
H8	2.0239	2.7437	0.9753	2.6783	2.0543	3.7656	1.5677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.894	H1	O3	H7	129.545
H1	O3	H8	88.470	O2	H1	O3	156.159
O2	C4	O5	125.719	O2	C4	H6	111.008
O5	C4	H6	123.273	H7	O3	H8	107.807

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

using model chemistry: B3LYPultrafine_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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	x	y	z	Total
	0.743	0.148	1.275	1.483
CHELPG
AIM
ESP

	x	y	z
x	1.112	0.082	0.053
y	0.082	1.032	0.042
z	0.053	0.042	1.007

<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/6-31+G**

States and conformations

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