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	hartrees
Energy at 0K	-263.748910
Energy at 298.15K	-263.752338
Nuclear repulsion energy	68.385382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3494	47.24
2	A	3511	3352	60.56
3	A	3493	3334	29.97
4	A	3161	3017	38.27
5	A	1752	1672	61.30
6	A	1706	1628	211.10
7	A	1463	1397	2.66
8	A	1350	1289	8.74
9	A	1091	1041	6.76
10	A	1070	1021	243.75
11	A	683	652	216.67
12	A	619	591	56.19
13	A	463	442	205.13
14	A	280	267	128.98
15	A	126	121	2.87
16	A	38	36	16.33
17	A	27	26	4.15
18	A	12	12	95.12

Atom	x (Å)	y (Å)	z (Å)
H1	-1.983	-0.031	-0.003
O2	-2.955	0.156	-0.002
O3	0.072	-0.405	0.001
H4	-3.390	-0.731	0.012
C5	1.029	0.378	0.002
O6	2.359	0.001	-0.001
H7	0.977	1.466	0.005
H8	2.415	-0.994	-0.004

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9904	2.0887	1.5714	3.0395	4.3416	3.3169	4.5016
O2	0.9904		3.0791	0.9878	3.9904	5.3162	4.1446	5.4918
O3	2.0887	3.0791		3.4776	1.2359	2.3222	2.0777	2.4154
H4	1.5714	0.9878	3.4776		4.5559	5.7951	4.8882	5.8107
C5	3.0395	3.9904	1.2359	4.5559		1.3818	1.0893	1.9498
O6	4.3416	5.3162	2.3222	5.7951	1.3818		2.0131	0.9973
H7	3.3169	4.1446	2.0777	4.8882	1.0893	2.0131		2.8491
H8	4.5016	5.4918	2.4154	5.8107	1.9498	0.9973	2.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.186	H1	O3	C5	130.434
O2	H1	O3	179.357	O3	C5	O6	124.934
O3	C5	H7	126.535	C5	O6	H8	109.013
O6	C5	H7	108.531

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

using model chemistry: MP2_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	-0.581
4	H	0.000
5	C	0.615
6	O	-0.684
7	H	0.238
8	H	0.411

	x	y	z	Total
	3.175	-1.631	0.026	3.570
CHELPG
AIM
ESP

	x	y	z
x	2.615	-0.129	0.015
y	-0.129	2.585	0.006
z	0.015	0.006	0.839

<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/3-21G

States and conformations

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