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	hartrees
Energy at 0K	-264.392097
Energy at 298.15K	-264.396020
Nuclear repulsion energy	68.293322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3422	3391	10.15
17	A	3310	3280	4.60
16	A	3225	3196	146.76
15	A	3031	3004	18.26
14	A	1696	1680	34.22
13	A	1670	1655	215.35
12	A	1366	1353	2.17
11	A	1302	1290	5.74
10	A	1050	1040	15.50
9	A	1039	1029	181.63
8	A	705	698	176.01
7	A	593	588	33.70
6	A	527	522	252.63
5	A	349	346	149.73
4	A	159	158	10.66
3	A	117	116	107.28
2	A	86	85	11.40
1	A	51	51	17.35

Atom	x (Å)	y (Å)	z (Å)
H1	-1.727	0.376	-0.076
O2	-2.451	-0.334	-0.066
O3	0.174	0.939	-0.009
H4	-3.180	0.088	0.484
C5	0.686	-0.187	0.018
O6	2.043	-0.436	0.007
H7	0.148	-1.148	0.055
H8	2.520	0.456	-0.029

	H1	O2	O3	H4	C5	O6	H7	H8
H1		1.0144	1.9839	1.5838	2.4801	3.8575	2.4199	4.2486
O2	1.0144		2.9183	1.0058	3.1421	4.4959	2.7265	5.0342
O3	1.9839	2.9183		3.4955	1.2379	2.3207	2.0881	2.3958
H4	1.5838	1.0058	3.4955		3.9042	5.2710	3.5762	5.7356
C5	2.4801	3.1421	1.2379	3.9042		1.3793	1.1014	1.9443
O6	3.8575	4.4959	2.3207	5.2710	1.3793		2.0244	1.0129
H7	2.4199	2.7265	2.0881	3.5762	1.1014	2.0244		2.8648
H8	4.2486	5.0342	2.3958	5.7356	1.9443	1.0129	2.8648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.255	H1	O3	C5	97.990
O2	H1	O3	151.946	O3	C5	O6	124.834
O3	C5	H7	126.302	C5	O6	H8	107.751
O6	C5	H7	108.865

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

using model chemistry: PBEPBE_cp_opt/3-21G

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	-0.421
4	H	0.000
5	C	0.335
6	O	-0.490
7	H	0.216
8	H	0.360

	x	y	z	Total
	1.879	1.356	0.955	2.507
CHELPG
AIM
ESP

	x	y	z
x	2.966	-0.081	0.059
y	-0.081	2.698	0.056
z	0.059	0.056	0.913

<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/3-21G

States and conformations

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