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	hartrees
Energy at 0K	-264.815154
Energy at 298.15K	-264.807241
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	4252	3845	155.15
17	A	4111	3717	70.62
16	A	4105	3712	151.87
15	A	3321	3003	15.85
14	A	1978	1788	519.10
13	A	1743	1576	160.64
12	A	1539	1392	12.77
11	A	1425	1289	41.44
10	A	1277	1154	306.60
9	A	1201	1086	0.31
8	A	710	642	222.32
7	A	696	629	69.75
6	A	462	418	140.73
5	A	346	313	186.22
4	A	154	140	5.89
3	A	82	74	177.93
2	A	68	62	7.42
1	A	59	54	25.95

Atom	x (Å)	y (Å)	z (Å)
H1	-1.857	0.438	-0.000
O2	-2.444	-0.305	-0.000
O3	0.223	0.895	0.000
H4	-3.327	0.024	0.001
C5	0.711	-0.189	0.000
O6	2.008	-0.418	-0.000
H7	0.143	-1.111	0.000
H8	2.479	0.407	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9473	2.1298	1.5269	2.6439	3.9588	2.5304	4.3360
O2	0.9473		2.9247	0.9423	3.1572	4.4533	2.7098	4.9739
O3	2.1298	2.9247		3.6551	1.1892	2.2156	2.0078	2.3078
H4	1.5269	0.9423	3.6551		4.0436	5.3530	3.6510	5.8181
C5	2.6439	3.1572	1.1892	4.0436		1.3167	1.0827	1.8654
O6	3.9588	4.4533	2.2156	5.3530	1.3167		1.9895	0.9495
H7	2.5304	2.7098	2.0078	3.6510	1.0827	1.9895		2.7855
H8	4.3360	4.9739	2.3078	5.8181	1.8654	0.9495	2.7855

Number	Element	Mulliken
1	H	0.404
2	O	-0.777
3	O	-0.591
4	H	0.372
5	C	0.558
6	O	-0.522
7	H	0.169
8	H	0.388

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

using model chemistry: HF_cp/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.893	0.749	0.002	1.166
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/6-31+G**

States and conformations

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