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	hartrees
Energy at 0K	-265.884616
Energy at 298.15K	-265.888517
Nuclear repulsion energy	69.490675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3720	3667	47.48
17	A	3540	3490	97.77
16	A	3536	3485	116.79
15	A	3033	2989	21.97
14	A	1774	1749	278.35
13	A	1704	1680	96.50
12	A	1371	1351	3.08
11	A	1299	1281	9.11
10	A	1121	1105	203.79
9	A	1024	1010	5.01
8	A	719	708	145.62
7	A	613	605	40.79
6	A	529	522	206.75
5	A	329	324	128.87
4	A	168	165	6.23
3	A	111	110	110.29
2	A	76	74	12.57
1	A	56	55	14.00

Atom	x (Å)	y (Å)	z (Å)
H1	-1.748	0.357	-0.061
O2	-2.469	-0.313	-0.075
O3	0.183	0.907	-0.006
H4	-3.148	0.080	0.505
C5	0.708	-0.196	0.028
O6	2.039	-0.416	0.001
H7	0.162	-1.157	0.086
H8	2.459	0.476	-0.054

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9839	2.0092	1.5349	2.5190	3.8657	2.4420	4.2092
O2	0.9839		2.9201	0.9758	3.1805	4.5095	2.7678	4.9909
O3	2.0092	2.9201		3.4703	1.2212	2.2787	2.0660	2.3167
H4	1.5349	0.9758	3.4703		3.8949	5.2348	3.5584	5.6489
C5	2.5190	3.1805	1.2212	3.8949		1.3495	1.1071	1.8775
O6	3.8657	4.5095	2.2787	5.2348	1.3495		2.0195	0.9876
H7	2.4420	2.7678	2.0660	3.5584	1.1071	2.0195		2.8219
H8	4.2092	4.9909	2.3167	5.6489	1.8775	0.9876	2.8219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.111	H1	O3	C5	99.586
O2	H1	O3	152.975	O3	C5	O6	124.786
O3	C5	H7	125.019	C5	O6	H8	105.863
O6	C5	H7	110.195

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: PBEPBE_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	-0.380
4	H	0.000
5	C	0.301
6	O	-0.476
7	H	0.155
8	H	0.401

	x	y	z	Total
	1.881	0.975	1.003	2.344
CHELPG
AIM
ESP

	x	y	z
x	3.183	-0.117	0.024
y	-0.117	3.050	0.021
z	0.024	0.021	1.346

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: PBEPBE_cp_opt/6-31G*

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)