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	hartrees
Energy at 0K	-264.779717
Energy at 298.15K	-264.783498
Nuclear repulsion energy	71.301343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	4172	3749	115.28
17	A	4043	3633	23.67
16	A	4040	3630	176.58
15	A	3346	3007	26.37
14	A	2011	1807	460.15
13	A	1844	1657	155.85
12	A	1556	1398	14.82
11	A	1448	1301	26.49
10	A	1285	1155	301.21
9	A	1204	1082	1.34
8	A	725	652	224.26
7	A	698	627	72.76
6	A	454	408	156.39
5	A	337	303	185.77
4	A	149	134	5.04
3	A	66	60	24.86
2	A	49	44	136.57
1	A	47	43	22.98

Atom	x (Å)	y (Å)	z (Å)
H1	-1.850	0.396	-0.000
O2	-2.492	-0.306	-0.000
O3	0.225	0.879	-0.000
H4	-3.339	0.117	0.001
C5	0.731	-0.195	0.000
O6	2.033	-0.404	0.000
H7	0.185	-1.129	0.000
H8	2.482	0.437	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9508	2.1307	1.5148	2.6480	3.9644	2.5426	4.3315
O2	0.9508		2.9641	0.9465	3.2251	4.5258	2.8006	5.0284
O3	2.1307	2.9641		3.6447	1.1869	2.2167	2.0079	2.2990
H4	1.5148	0.9465	3.6447		4.0821	5.3970	3.7375	5.8291
C5	2.6480	3.2251	1.1869	4.0821		1.3183	1.0820	1.8606
O6	3.9644	4.5258	2.2167	5.3970	1.3183		1.9848	0.9534
H7	2.5426	2.8006	2.0079	3.7375	1.0820	1.9848		2.7794
H8	4.3315	5.0284	2.2990	5.8291	1.8606	0.9534	2.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.957	H1	O3	C5	102.136
O2	H1	O3	145.571	O3	C5	O6	124.385
O3	C5	H7	124.433	C5	O6	H8	108.917
O6	C5	H7	111.182

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

using model chemistry: HF_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	-0.518
4	H	0.000
5	C	0.525
6	O	-0.658
7	H	0.183
8	H	0.468

	x	y	z	Total
	1.151	0.956	0.002	1.496
CHELPG
AIM
ESP

	x	y	z
x	2.546	-0.163	0.004
y	-0.163	2.693	-0.008
z	0.004	-0.008	1.256

<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/6-31G*

States and conformations

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