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	hartrees
Energy at 0K	-265.515913
Energy at 298.15K	-265.519705
Nuclear repulsion energy	69.683873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3992	3754	126.06
17	A	3817	3590	85.18
16	A	3784	3559	91.21
15	A	3216	3025	9.62
14	A	1785	1679	329.44
13	A	1635	1538	162.18
12	A	1434	1349	2.73
11	A	1316	1238	29.60
10	A	1151	1083	275.77
9	A	1076	1012	5.51
8	A	693	651	174.87
7	A	629	592	52.60
6	A	446	420	112.85
5	A	328	308	205.30
4	A	155	146	4.26
3	A	82	77	139.27
2	A	67	63	23.40
1	A	65	61	50.30

Atom	x (Å)	y (Å)	z (Å)
H1	1.848	0.448	-0.000
O2	2.429	-0.326	-0.000
O3	-0.217	0.941	0.000
H4	3.330	0.011	0.002
C5	-0.694	-0.182	0.000
O6	-2.015	-0.449	-0.000
H7	-0.113	-1.105	0.001
H8	-2.480	0.407	-0.001

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9679	2.1227	1.5452	2.6192	3.9654	2.5006	4.3284
O2	0.9679		2.9337	0.9622	3.1268	4.4457	2.6582	4.9638
O3	2.1227	2.9337		3.6667	1.2212	2.2728	2.0487	2.3260
H4	1.5452	0.9622	3.6667		4.0292	5.3648	3.6191	5.8239
C5	2.6192	3.1268	1.2212	4.0292		1.3471	1.0904	1.8806
O6	3.9654	4.4457	2.2728	5.3648	1.3471		2.0123	0.9736
H7	2.5006	2.6582	2.0487	3.6191	1.0904	2.0123		2.8090
H8	4.3284	4.9638	2.3260	5.8239	1.8806	0.9736	2.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.379	H1	O3	C5	99.582
O2	H1	O3	140.355	O3	C5	O6	124.422
O3	C5	H7	124.723	C5	O6	H8	107.163
O6	C5	H7	110.855

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

using model chemistry: MP2_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	-0.558
4	H	0.000
5	C	0.547
6	O	-0.531
7	H	0.149
8	H	0.393

	x	y	z	Total
	-0.771	0.689	0.006	1.034
CHELPG
AIM
ESP

	x	y	z
x	3.447	-0.424	0.013
y	-0.424	3.584	0.004
z	0.013	0.004	1.898

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/6-31+G**

States and conformations

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