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	hartrees
Energy at 0K	-265.931711
Energy at 298.15K	-265.935506
Nuclear repulsion energy	69.458065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3810	3767	91.75
17	A	3609	3568	24.97
16	A	3594	3553	284.71
15	A	3036	3002	13.20
14	A	1740	1720	358.07
13	A	1585	1567	128.18
12	A	1354	1339	2.78
11	A	1270	1255	21.54
10	A	1110	1097	228.98
9	A	1015	1003	7.33
8	A	693	685	152.93
7	A	610	603	47.96
6	A	499	493	122.53
5	A	351	347	198.04
4	A	165	163	7.97
3	A	78	77	107.56
2	A	59	59	44.86
1	A	51	50	30.64

Atom	x (Å)	y (Å)	z (Å)
H1	-1.766	0.384	-0.017
O2	-2.452	-0.317	-0.037
O3	0.167	0.888	-0.002
H4	-3.283	0.119	0.215
C5	0.714	-0.207	0.018
O6	2.049	-0.394	-0.002
H7	0.183	-1.176	0.056
H8	2.466	0.497	-0.037

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9810	1.9979	1.5574	2.5490	3.8937	2.4969	4.2329
O2	0.9810		2.8836	0.9714	3.1683	4.5023	2.7729	4.9846
O3	1.9979	2.8836		3.5416	1.2237	2.2774	2.0650	2.3316
H4	1.5574	0.9714	3.5416		4.0147	5.3613	3.7031	5.7664
C5	2.5490	3.1683	1.2237	4.0147		1.3489	1.1060	1.8885
O6	3.8937	4.5023	2.2774	5.3613	1.3489		2.0245	0.9838
H7	2.4969	2.7729	2.0650	3.7031	1.1060	2.0245		2.8315
H8	4.2329	4.9846	2.3316	5.7664	1.8885	0.9838	2.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.813	H1	O3	C5	101.903
O2	H1	O3	149.031	O3	C5	O6	124.498
O3	C5	H7	124.776	C5	O6	H8	107.064
O6	C5	H7	110.726

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

using model chemistry: PBEPBE_cp_opt/6-31+G**

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	-0.398
4	H	0.000
5	C	0.237
6	O	-0.344
7	H	0.151
8	H	0.354

	x	y	z	Total
	1.521	1.068	0.493	1.923
CHELPG
AIM
ESP

	x	y	z
x	3.844	-0.370	-0.022
y	-0.370	3.733	-0.032
z	-0.022	-0.032	2.029

<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/6-31+G**

States and conformations

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