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	hartrees
Energy at 0K	-265.443396
Energy at 298.15K	-265.446911
Nuclear repulsion energy	69.582128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3911	3688	66.44
2	A	3771	3556	15.92
3	A	3687	3477	68.25
4	A	3200	3018	11.27
5	A	1836	1731	246.67
6	A	1738	1639	139.22
7	A	1446	1364	7.36
8	A	1324	1248	5.77
9	A	1141	1076	278.59
10	A	1074	1013	3.36
11	A	703	663	178.83
12	A	626	590	43.36
13	A	316	298	118.34
14	A	270	254	161.56
15	A	122	115	2.09
16	A	81	77	135.13
17	A	73	69	50.18
18	A	54	51	10.79

Atom	x (Å)	y (Å)	z (Å)
H1	1.939	0.517	-0.003
O2	2.392	-0.341	-0.014
O3	-0.278	0.954	0.001
H4	3.331	-0.125	0.081
H5	-1.034	1.578	-0.009
C6	-0.826	-0.292	0.005
O7	-2.020	-0.509	-0.002
H8	-0.030	-1.042	0.016

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9703	2.2600	1.5351	3.1568	2.8813	4.0896	2.5109
O2	0.9703		2.9680	0.9681	3.9271	3.2190	4.4152	2.5211
O3	2.2600	2.9680		3.7680	0.9801	1.3612	2.2744	2.0113
H4	1.5351	0.9681	3.7680		4.6864	4.1615	5.3653	3.4840
H5	3.1568	3.9271	0.9801	4.6864		1.8813	2.3076	2.8057
C6	2.8813	3.2190	1.3612	4.1615	1.8813		1.2130	1.0943
O7	4.0896	4.4152	2.2744	5.3653	2.3076	1.2130		2.0606
H8	2.5109	2.5211	2.0113	3.4840	2.8057	1.0943	2.0606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.732	H1	O3	H5	151.616
H1	O3	C6	102.592	O2	H1	O3	128.992
O3	C6	O7	124.038	O3	C6	H8	109.512
H5	O3	C6	105.785	O7	C6	H8	126.450

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

using model chemistry: MP2_cp_opt/6-31G*

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	-0.682
4	H	0.000
5	H	0.467
6	C	0.545
7	O	-0.525
8	H	0.196

	x	y	z	Total
	2.272	2.650	0.202	3.497
CHELPG
AIM
ESP

	x	y	z
x	3.045	0.198	0.011
y	0.198	2.874	-0.009
z	0.011	-0.009	1.293

<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/6-31G*

States and conformations

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