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	hartrees
Energy at 0K	-264.812475
Energy at 298.15K	-264.804276
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4264	3856	129.91
2	A	4139	3743	25.80
3	A	4112	3719	123.79
4	A	3331	3012	10.01
5	A	2001	1809	508.73
6	A	1732	1566	157.15
7	A	1539	1391	14.35
8	A	1403	1268	17.76
9	A	1255	1135	332.73
10	A	1197	1082	0.19
11	A	693	626	217.59
12	A	690	624	55.18
13	A	304	275	116.30
14	A	266	241	156.54
15	A	116	105	0.60
16	A	100	91	206.84
17	A	80	72	17.37
18	A	55	50	0.32

Atom	x (Å)	y (Å)	z (Å)
H1	2.022	0.556	0.000
O2	2.384	-0.316	0.000
O3	-0.319	0.944	-0.000
H4	3.323	-0.238	0.000
H5	-1.030	1.573	0.000
C6	-0.823	-0.286	-0.000
O7	-1.983	-0.522	0.000
H8	-0.031	-1.024	-0.000

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9448	2.3729	1.5248	3.2168	2.9670	4.1474	2.5910
O2	0.9448		2.9826	0.9427	3.9021	3.2071	4.3719	2.5171
O3	2.3729	2.9826		3.8296	0.9493	1.3297	2.2177	1.9892
H4	1.5248	0.9427	3.8296		4.7153	4.1468	5.3141	3.4459
H5	3.2168	3.9021	0.9493	4.7153		1.8713	2.3019	2.7829
C6	2.9670	3.2071	1.3297	4.1468	1.8713		1.1837	1.0820
O7	4.1474	4.3719	2.2177	5.3141	2.3019	1.1837		2.0152
H8	2.5910	2.5171	1.9892	3.4459	2.7829	1.0820	2.0152

Number	Element	Mulliken
1	H	0.385
2	O	-0.758
3	O	-0.591
4	H	0.383
5	H	0.402
6	C	0.549
7	O	-0.544
8	H	0.174

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

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
	2.648	2.598	0.001	3.710
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: HF_cp/6-31+G**

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)