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	hartrees
Energy at 0K	-264.815895
Energy at 298.15K	-264.819748
Nuclear repulsion energy	71.290519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	4254	3847	152.34
17	A	4111	3717	23.78
16	A	4108	3715	198.92
15	A	3321	3003	16.81
14	A	1979	1789	523.41
13	A	1745	1577	163.01
12	A	1540	1392	12.29
11	A	1425	1288	42.38
10	A	1276	1154	307.86
9	A	1201	1086	0.30
8	A	709	641	222.10
7	A	696	629	70.82
6	A	455	411	142.96
5	A	339	307	191.03
4	A	151	137	5.74
3	A	74	67	154.71
2	A	65	59	33.67
1	A	57	51	25.29

Atom	x (Å)	y (Å)	z (Å)
H1	-1.873	0.434	-0.000
O2	-2.467	-0.303	-0.000
O3	0.230	0.892	0.000
H4	-3.346	0.034	0.001
C5	0.721	-0.191	0.000
O6	2.018	-0.416	-0.000
H7	0.156	-1.114	0.000
H8	2.487	0.409	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9470	2.1522	1.5266	2.6678	3.9828	2.5520	4.3603
O2	0.9470		2.9499	0.9422	3.1893	4.4861	2.7447	5.0050
O3	2.1522	2.9499		3.6776	1.1890	2.2158	2.0080	2.3085
H4	1.5266	0.9422	3.6776		4.0731	5.3831	3.6854	5.8456
C5	2.6678	3.1893	1.1890	4.0731		1.3168	1.0828	1.8657
O6	3.9828	4.4861	2.2158	5.3831	1.3168		1.9889	0.9495
H7	2.5520	2.7447	2.0080	3.6854	1.0828	1.9889		2.7853
H8	4.3603	5.0050	2.3085	5.8456	1.8657	0.9495	2.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.813	H1	O3	C5	102.086
O2	H1	O3	141.118	O3	C5	O6	124.242
O3	C5	H7	124.166	C5	O6	H8	109.756
O6	C5	H7	111.592

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

using model chemistry: HF_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	-0.548
4	H	0.000
5	C	0.545
6	O	-0.524
7	H	0.138
8	H	0.388

	x	y	z	Total
	0.915	0.761	0.001	1.190
CHELPG
AIM
ESP

	x	y	z
x	2.881	-0.301	0.005
y	-0.301	3.118	-0.008
z	0.005	-0.008	1.707

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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