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	hartrees
Energy at 0K	-266.168512
Energy at 298.15K	-266.172026
Nuclear repulsion energy	69.870403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3681	48.00
2	A	3719	3563	21.44
3	A	3669	3515	45.67
4	A	3121	2990	16.27
5	A	1855	1777	296.82
6	A	1717	1645	105.64
7	A	1423	1363	8.48
8	A	1307	1252	4.81
9	A	1131	1083	256.00
10	A	1063	1018	1.82
11	A	695	666	162.74
12	A	625	599	44.53
13	A	361	346	154.04
14	A	249	238	128.04
15	A	126	121	8.94
16	A	84	81	102.84
17	A	59	57	5.29
18	A	54	51	45.33

Atom	x (Å)	y (Å)	z (Å)
H1	1.882	0.479	-0.039
O2	2.406	-0.338	-0.064
O3	-0.262	0.933	0.010
H4	3.244	-0.098	0.357
H5	-0.990	1.582	-0.059
C6	-0.838	-0.295	0.033
O7	-2.025	-0.487	-0.017
H8	-0.055	-1.061	0.104

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9704	2.1927	1.5312	3.0767	2.8294	4.0255	2.4789
O2	0.9704		2.9564	0.9680	3.9008	3.2459	4.4343	2.5706
O3	2.1927	2.9564		3.6714	0.9771	1.3570	2.2644	2.0071
H4	1.5312	0.9680	3.6714		4.5741	4.1000	5.2974	3.4463
H5	3.0767	3.9008	0.9771	4.5741		1.8853	2.3140	2.8079
C6	2.8294	3.2459	1.3570	4.1000	1.8853		1.2038	1.0976
O7	4.0255	4.4343	2.2644	5.2974	2.3140	1.2038		2.0559
H8	2.4789	2.5706	2.0071	3.4463	2.8079	1.0976	2.0559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.350	H1	O3	H5	149.793
H1	O3	C6	103.175	O2	H1	O3	134.645
O3	C6	O7	124.217	O3	C6	H8	109.258
H5	O3	C6	106.612	O7	C6	H8	126.525

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

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	-0.528
4	H	0.000
5	H	0.409
6	C	0.369
7	O	-0.402
8	H	0.151

	x	y	z	Total
	1.510	2.615	0.790	3.121
CHELPG
AIM
ESP

	x	y	z
x	3.001	0.131	0.002
y	0.131	2.947	0.004
z	0.002	0.004	1.311

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)