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	hartrees
Energy at 0K	-266.024240
Energy at 298.15K	-266.028073
Counterpoise corrected energy	-266.023794
CP Energy at 298.15K	-266.027581
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.310122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3763	81.43
2	A	3613	3577	34.20
3	A	3586	3550	326.57
4	A	2997	2967	15.73
5	A	1738	1720	353.17
6	A	1607	1591	84.97
7	A	1352	1338	2.79
8	A	1275	1262	13.53
9	A	1104	1092	230.38
10	A	1019	1009	4.57
11	A	686	679	128.85
12	A	618	612	41.31
13	A	524	519	115.51
14	A	345	342	133.51
15	A	165	164	9.22
16	A	76	75	107.13
17	A	71	70	5.48
18	A	51	50	16.59

Atom	x (Å)	y (Å)	z (Å)
H1	-1.744	0.350	-0.026
O2	-2.471	-0.304	-0.060
O3	0.158	0.862	-0.007
H4	-3.213	0.127	0.387
C5	0.723	-0.212	0.023
O6	2.057	-0.376	0.001
H7	0.212	-1.189	0.072
H8	2.456	0.518	-0.045

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9779	1.9701	1.5426	2.5301	3.8692	2.4904	4.2030
O2	0.9779		2.8764	0.9677	3.1957	4.5282	2.8276	4.9944
O3	1.9701	2.8764		3.4734	1.2134	2.2662	2.0537	2.3234
H4	1.5426	0.9677	3.4734		3.9673	5.3079	3.6825	5.6990
C5	2.5301	3.1957	1.2134	3.9673		1.3442	1.1043	1.8815
O6	3.8692	4.5282	2.2662	5.3079	1.3442		2.0177	0.9796
H7	2.4904	2.8276	2.0537	3.6825	1.1043	2.0177		2.8221
H8	4.2030	4.9944	2.3234	5.6990	1.8815	0.9796	2.8221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.905	H1	O3	C5	102.656
O2	H1	O3	153.081	O3	C5	O6	124.691
O3	C5	H7	124.701	C5	O6	H8	107.085
O6	C5	H7	110.608

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

using model chemistry: PBEPBEultrafine/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
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Number	Element	Mulliken
1	H	0.239
2	O	-0.401
3	O	-0.591
4	H	0.148
5	C	0.708
6	O	-0.381
7	H	0.084
8	H	0.195

	x	y	z	Total
	1.836	0.758	0.750	2.123
CHELPG
AIM
ESP

	x	y	z
x	6.355	-0.242	-0.041
y	-0.242	4.877	-0.057
z	-0.041	-0.057	3.646

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

States and conformations

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