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	hartrees
Energy at 0K	-265.803205
Energy at 298.15K	-265.806728
Nuclear repulsion energy	70.134168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3976	3777	115.66
2	A	3851	3659	28.32
3	A	3787	3598	85.62
4	A	3149	2992	6.70
5	A	1809	1718	318.39
6	A	1631	1549	107.11
7	A	1422	1351	7.28
8	A	1286	1222	7.91
9	A	1119	1063	284.15
10	A	1069	1016	3.16
11	A	666	633	139.81
12	A	628	596	35.81
13	A	315	299	65.46
14	A	267	253	138.48
15	A	130	124	1.73
16	A	88	84	56.07
17	A	79	75	107.94
18	A	45	43	2.38

Atom	x (Å)	y (Å)	z (Å)
H1	1.919	0.513	0.002
O2	2.363	-0.339	-0.013
O3	-0.263	0.940	0.001
H4	3.295	-0.134	0.071
H5	-0.996	1.572	-0.011
C6	-0.822	-0.292	0.006
O7	-2.006	-0.494	-0.002
H8	-0.037	-1.051	0.018

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9609	2.2230	1.5223	3.1008	2.8564	4.0513	2.5041
O2	0.9609		2.9207	0.9581	3.8642	3.1852	4.3711	2.5036
O3	2.2230	2.9207		3.7170	0.9679	1.3526	2.2566	2.0030
H4	1.5223	0.9581	3.7170		4.6180	4.1204	5.3131	3.4564
H5	3.1008	3.8642	0.9679	4.6180		1.8722	2.2998	2.7923
C6	2.8564	3.1852	1.3526	4.1204	1.8722		1.2007	1.0913
O7	4.0513	4.3711	2.2566	5.3131	2.2998	1.2007		2.0454
H8	2.5041	2.5036	2.0030	3.4564	2.7923	1.0913	2.0454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.979	H1	O3	H5	150.265
H1	O3	C6	103.338	O2	H1	O3	128.601
O3	C6	O7	124.094	O3	C6	H8	109.622
H5	O3	C6	106.390	O7	C6	H8	126.284

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

using model chemistry: MP2_cp_opt/6-311+G(3df,2pd)

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	-0.508
4	H	0.000
5	H	0.183
6	C	0.987
7	O	-0.735
8	H	0.072

	x	y	z	Total
	2.331	2.445	0.175	3.383
CHELPG
AIM
ESP

	x	y	z
x	3.820	0.315	0.010
y	0.315	3.577	-0.007
z	0.010	-0.007	2.287

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/6-311+G(3df,2pd)

States and conformations

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