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	hartrees
Energy at 0K	-266.304965
Energy at 298.15K	-266.308540
HF Energy	-266.304965
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.618380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3889	3754	86.34
2	A	3770	3639	36.70
3	A	3721	3593	63.45
4	A	3087	2980	10.74
5	A	1824	1761	354.07
6	A	1608	1552	86.52
7	A	1416	1367	8.61
8	A	1278	1234	2.70
9	A	1100	1062	291.04
10	A	1062	1025	2.90
11	A	667	644	169.26
12	A	629	607	38.81
13	A	382	369	159.74
14	A	257	248	127.51
15	A	139	134	11.65
16	A	89	86	70.88
17	A	58	56	2.78
18	A	50	48	86.30

Atom	x (Å)	y (Å)	z (Å)
H1	1.878	0.487	-0.041
O2	2.387	-0.333	-0.067
O3	-0.243	0.919	0.011
H4	3.215	-0.142	0.385
H5	-0.939	1.594	-0.054
C6	-0.840	-0.300	0.031
O7	-2.024	-0.469	-0.015
H8	-0.073	-1.079	0.094

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9653	2.1648	1.5378	3.0261	2.8303	4.0172	2.5056
O2	0.9653		2.9137	0.9621	3.8435	3.2289	4.4136	2.5763
O3	2.1648	2.9137		3.6359	0.9715	1.3575	2.2581	2.0071
H4	1.5378	0.9621	3.6359		4.5228	4.0732	5.2641	3.4313
H5	3.0261	3.8435	0.9715	4.5228		1.8983	2.3311	2.8135
C6	2.8303	3.2289	1.3575	4.0732	1.8983		1.1968	1.0950
O7	4.0172	4.4136	2.2581	5.2641	2.3311	1.1968		2.0469
H8	2.5056	2.5763	2.0071	3.4313	2.8135	1.0950	2.0469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.854	H1	O3	H5	146.985
H1	O3	C6	104.600	O2	H1	O3	133.397
O3	C6	O7	124.147	O3	C6	H8	109.378
H5	O3	C6	108.040	O7	C6	H8	126.476

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

using model chemistry: B3LYP/TZVP

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	0.279
2	O	-0.545
3	O	-0.333
4	H	0.266
5	H	0.288
6	C	0.227
7	O	-0.315
8	H	0.132

	x	y	z	Total
	1.659	2.516	0.879	3.139
CHELPG
AIM
ESP

	x	y	z
x	5.137	0.203	0.193
y	0.203	4.050	-0.036
z	0.193	-0.036	2.528

<r²>	126.736
(<r²>)^1/2	11.258

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

using model chemistry: B3LYP/TZVP

States and conformations

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