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	hartrees
Energy at 0K	-263.293669
Energy at 298.15K	-263.297435
Nuclear repulsion energy	70.201838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3926	3556	83.07
17	A	3857	3492	79.32
16	A	3791	3433	139.09
15	A	3340	3025	31.42
14	A	1925	1743	400.98
13	A	1834	1661	92.98
12	A	1551	1404	10.16
11	A	1430	1295	26.23
10	A	1202	1088	0.22
9	A	1193	1080	298.39
8	A	690	625	323.57
7	A	676	613	82.41
6	A	540	489	228.81
5	A	331	300	141.99
4	A	142	128	3.64
3	A	72	66	126.64
2	A	36	33	4.92
1	A	31	28	6.65

Atom	x (Å)	y (Å)	z (Å)
H1	-1.916	-0.040	-0.000
O2	-2.870	0.140	0.000
O3	0.063	-0.367	-0.000
H4	-3.327	-0.711	0.001
C5	1.006	0.378	-0.000
O6	2.289	-0.020	0.000
H7	0.954	1.450	-0.000
H8	2.390	-0.985	0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9700	2.0066	1.5622	2.9520	4.2059	3.2346	4.4085
O2	0.9700		2.9764	0.9659	3.8828	5.1615	4.0424	5.3782
O3	2.0066	2.9764		3.4080	1.2015	2.2530	2.0241	2.4070
H4	1.5622	0.9659	3.4080		4.4679	5.6591	4.7962	5.7236
C5	2.9520	3.8828	1.2015	4.4679		1.3438	1.0735	1.9420
O6	4.2059	5.1615	2.2530	5.6591	1.3438		1.9859	0.9698
H7	3.2346	4.0424	2.0241	4.7962	1.0735	1.9859		2.8263
H8	4.4085	5.3782	2.4070	5.7236	1.9420	0.9698	2.8263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.605	H1	O3	C5	132.295
O2	H1	O3	178.698	O3	C5	O6	124.450
O3	C5	H7	125.579	C5	O6	H8	113.162
O6	C5	H7	109.971

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

using model chemistry: HF_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	0.634
6	O	-0.696
7	H	0.231
8	H	0.412

	x	y	z	Total
	3.279	-1.722	0.002	3.703
CHELPG
AIM
ESP

	x	y	z
x	2.226	-0.125	0.004
y	-0.125	2.398	-0.009
z	0.004	-0.009	0.801

<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/3-21G

States and conformations

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