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	hartrees
Energy at 0K	-265.885645
Energy at 298.15K	-265.889543
Counterpoise corrected energy	-265.881521
CP Energy at 298.15K	-265.885047
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.515229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3665	45.66
2	A	3606	3546	18.71
3	A	3539	3480	30.68
4	A	3021	2971	10.39
5	A	1802	1773	260.95
6	A	1690	1662	64.48
7	A	1363	1341	14.12
8	A	1248	1227	4.73
9	A	1084	1066	235.77
10	A	1034	1017	4.63
11	A	690	679	138.18
12	A	600	590	47.03
13	A	467	460	252.84
14	A	243	239	97.84
15	A	177	174	79.13
16	A	143	141	0.24
17	A	107	106	11.51
18	A	86	85	9.91

Atom	x (Å)	y (Å)	z (Å)
H1	1.839	0.489	-0.198
O2	2.375	-0.325	-0.093
O3	-0.245	0.968	0.010
H4	2.628	-0.296	0.850
H5	-1.009	1.592	0.012
C6	-0.787	-0.289	-0.002
O7	-1.978	-0.521	0.005
H8	0.044	-1.022	-0.020

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9798	2.1487	1.5285	3.0624	2.7463	3.9536	2.3534
O2	0.9798		2.9234	0.9772	3.8913	3.1635	4.3582	2.4342
O3	2.1487	2.9234		3.2493	0.9871	1.3694	2.2847	2.0114
H4	1.5285	0.9772	3.2493		4.1835	3.5200	4.6883	2.8219
H5	3.0624	3.8913	0.9871	4.1835		1.8949	2.3244	2.8190
C6	2.7463	3.1635	1.3694	3.5200	1.8949		1.2130	1.1082
O7	3.9536	4.3582	2.2847	4.6883	2.3244	1.2130		2.0831
H8	2.3534	2.4342	2.0114	2.8219	2.8190	1.1082	2.0831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.710	H1	O3	H5	153.203
H1	O3	C6	100.273	O2	H1	O3	134.838
O3	C6	O7	124.321	O3	C6	H8	108.091
H5	O3	C6	105.902	O7	C6	H8	127.588

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

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	0.397
2	O	-0.768
3	O	-0.512
4	H	0.380
5	H	0.401
6	C	0.294
7	O	-0.372
8	H	0.179

	x	y	z	Total
	0.485	2.284	1.384	2.715
CHELPG
AIM
ESP

	x	y	z
x	4.565	0.051	0.187
y	0.051	3.774	-0.031
z	0.187	-0.031	2.236

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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