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	hartrees
Energy at 0K	-264.907412
Energy at 298.15K	-264.899588
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	4232	3834	148.29
17	A	4106	3720	15.70
16	A	4103	3717	226.78
15	A	3263	2956	19.99
14	A	1971	1785	500.62
13	A	1760	1595	122.58
12	A	1539	1395	11.61
11	A	1427	1293	28.74
10	A	1269	1150	304.41
9	A	1205	1092	0.13
8	A	703	637	64.82
7	A	700	634	183.28
6	A	458	415	99.92
5	A	331	300	155.06
4	A	145	132	6.83
3	A	65	59	22.07
2	A	49	44	19.95
1	A	44	40	124.25

Atom	x (Å)	y (Å)	z (Å)
H1	-1.858	0.392	0.000
O2	-2.502	-0.298	-0.000
O3	0.222	0.862	0.000
H4	-3.345	0.116	0.000
C5	0.741	-0.198	0.000
O6	2.039	-0.391	-0.000
H7	0.202	-1.138	0.000
H8	2.484	0.444	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9440	2.1327	1.5125	2.6651	3.9755	2.5660	4.3428
O2	0.9440		2.9612	0.9391	3.2448	4.5429	2.8319	5.0417
O3	2.1327	2.9612		3.6446	1.1800	2.2074	1.9996	2.3004
H4	1.5125	0.9391	3.6446		4.0982	5.4087	3.7625	5.8389
C5	2.6651	3.2448	1.1800	4.0982		1.3129	1.0832	1.8579
O6	3.9755	4.5429	2.2074	5.4087	1.3129		1.9833	0.9462
H7	2.5660	2.8319	1.9996	3.7625	1.0832	1.9833		2.7768
H8	4.3428	5.0417	2.3004	5.8389	1.8579	0.9462	2.7768

Number	Element	Mulliken
1	H	0.209
2	O	-0.323
3	O	-0.762
4	H	0.114
5	C	1.018
6	O	-0.500
7	H	0.081
8	H	0.163

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

using model chemistry: HF_cp/6-311+G(3df,2pd)

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.253	0.645	0.000	1.409
CHELPG
AIM
ESP

<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/6-311+G(3df,2pd)

States and conformations

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