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	hartrees
Energy at 0K	-265.889324
Energy at 298.15K	-265.893628
Counterpoise corrected energy	-265.884615
CP Energy at 298.15K	-265.888511
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.317601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3645	48.94
2	A	3537	3479	81.89
3	A	3532	3474	91.26
4	A	3043	2993	15.95
5	A	1760	1731	300.30
6	A	1702	1674	60.44
7	A	1356	1334	2.77
8	A	1301	1280	8.66
9	A	1124	1105	197.09
10	A	1044	1027	4.82
11	A	722	710	138.24
12	A	634	624	166.19
13	A	605	595	216.96
14	A	286	281	83.55
15	A	238	234	97.05
16	A	185	182	1.88
17	A	115	113	15.07
18	A	109	107	8.46

Atom	x (Å)	y (Å)	z (Å)
H1	-1.726	0.433	-0.142
O2	-2.378	-0.303	-0.094
O3	0.197	0.973	0.004
H4	-2.694	-0.249	0.828
C5	0.638	-0.167	-0.006
O6	1.949	-0.480	0.010
H7	0.011	-1.078	-0.029
H8	2.434	0.380	0.025

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9847	2.0023	1.5310	2.4431	3.7903	2.3058	4.1638
O2	0.9847		2.8752	0.9769	3.0205	4.3321	2.5127	4.8617
O3	2.0023	2.8752		3.2449	1.2232	2.2772	2.0604	2.3150
H4	1.5310	0.9769	3.2449		3.4362	4.7208	2.9570	5.2287
C5	2.4431	3.0205	1.2232	3.4362		1.3481	1.1062	1.8777
O6	3.7903	4.3321	2.2772	4.7208	1.3481		2.0285	0.9877
H7	2.3058	2.5127	2.0604	2.9570	1.1062	2.0285		2.8284
H8	4.1638	4.8617	2.3150	5.2287	1.8777	0.9877	2.8284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.614	H1	O3	C5	95.428
O2	H1	O3	146.493	O3	C5	O6	124.582
O3	C5	H7	124.309	C5	O6	H8	105.977
O6	C5	H7	111.109

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

using model chemistry: PBEPBEultrafine/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	0.398
2	O	-0.787
3	O	-0.403
4	H	0.374
5	C	0.308
6	O	-0.475
7	H	0.182
8	H	0.402

	x	y	z	Total
	2.128	0.417	1.455	2.611
CHELPG
AIM
ESP

	x	y	z
x	4.911	-0.053	-0.190
y	-0.053	3.561	0.013
z	-0.190	0.013	2.207

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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