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	hartrees
Energy at 0K	-264.392088
Energy at 298.15K	-264.395958
Nuclear repulsion energy	68.293601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3391	10.25
2	A	3309	3279	4.60
3	A	3225	3195	147.86
4	A	3031	3003	18.38
5	A	1695	1680	36.05
6	A	1670	1655	213.83
7	A	1367	1354	2.26
8	A	1302	1290	5.71
9	A	1050	1040	15.46
10	A	1038	1029	181.76
11	A	703	697	175.92
12	A	593	587	34.90
13	A	521	516	251.29
14	A	347	343	149.11
15	A	159	158	8.80
16	A	99	98	78.96
17	A	81	80	42.47
18	A	50	49	16.95

Atom	x (Å)	y (Å)	z (Å)
H1	-1.727	0.375	-0.076
O2	-2.453	-0.334	-0.065
O3	0.173	0.938	-0.009
H4	-3.184	0.093	0.478
C5	0.687	-0.188	0.018
O6	2.044	-0.435	0.007
H7	0.151	-1.149	0.055
H8	2.520	0.458	-0.030

	H1	O2	O3	H4	C5	O6	H7	H8
H1		1.0144	1.9827	1.5838	2.4807	3.8580	2.4220	4.2482
O2	1.0144		2.9179	1.0058	3.1443	4.4985	2.7308	5.0357
O3	1.9827	2.9179		3.4955	1.2379	2.3206	2.0882	2.3956
H4	1.5838	1.0058	3.4955		3.9081	5.2754	3.5832	5.7380
C5	2.4807	3.1443	1.2379	3.9081		1.3793	1.1014	1.9443
O6	3.8580	4.4985	2.3206	5.2754	1.3793		2.0243	1.0130
H7	2.4220	2.7308	2.0882	3.5832	1.1014	2.0243		2.8647
H8	4.2482	5.0357	2.3956	5.7380	1.9443	1.0130	2.8647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.257	H1	O3	C5	98.084
O2	H1	O3	152.070	O3	C5	O6	124.832
O3	C5	H7	126.308	C5	O6	H8	107.746
O6	C5	H7	108.860

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

using model chemistry: PBEPBEultrafine_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	-0.421
4	H	0.000
5	C	0.335
6	O	-0.490
7	H	0.216
8	H	0.360

	x	y	z	Total
	1.885	1.363	0.945	2.510
CHELPG
AIM
ESP

	x	y	z
x	2.966	-0.081	0.057
y	-0.081	2.698	0.054
z	0.057	0.054	0.912

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/3-21G

States and conformations

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