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	hartrees
Energy at 0K	-266.320793
Energy at 298.15K	-266.325657
Counterpoise corrected energy	-266.320088
CP Energy at 298.15K	-266.324905
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.282580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3770	92.70
2	A	3665	3555	246.97
3	A	3361	3260	592.44
4	A	3049	2957	70.85
5	A	1774	1721	335.70
6	A	1626	1577	124.74
7	A	1451	1408	1.56
8	A	1388	1347	15.36
9	A	1213	1176	225.03
10	A	1070	1038	7.00
11	A	928	900	121.71
12	A	701	680	47.71
13	A	614	596	156.52
14	A	371	359	69.98
15	A	274	266	96.05
16	A	214	207	29.75
17	A	191	186	40.23
18	A	172	167	11.85

Atom	x (Å)	y (Å)	z (Å)
H1	0.398	0.966	-0.001
O2	-0.578	1.129	0.006
O3	1.902	-0.000	-0.090
C4	-1.203	-0.039	0.008
O5	-0.672	-1.124	0.003
H6	-2.290	0.099	0.016
H7	2.562	-0.085	0.604
H8	1.329	-0.783	-0.029

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9888	1.7899	1.8892	2.3478	2.8238	2.4805	1.9813
O2	0.9888		2.7263	1.3243	2.2553	1.9981	3.4185	2.7002
O3	1.7899	2.7263		3.1064	2.8103	4.1943	0.9608	0.9721
C4	1.8892	1.3243	3.1064		1.2086	1.0959	3.8115	2.6388
O5	2.3478	2.2553	2.8103	1.2086		2.0284	3.4494	2.0299
H6	2.8238	1.9981	4.1943	1.0959	2.0284		4.8905	3.7248
H7	2.4805	3.4185	0.9608	3.8115	3.4494	4.8905		1.5519
H8	1.9813	2.7002	0.9721	2.6388	2.0299	3.7248	1.5519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.653	H1	O3	H7	126.088
H1	O3	H8	86.322	O2	H1	O3	156.693
O2	C4	O5	125.793	O2	C4	H6	110.945
O5	C4	H6	123.261	H7	O3	H8	106.823

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: B3LYPultrafine/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	0.338
2	O	-0.472
3	O	-0.443
4	C	0.688
5	O	-0.625
6	H	0.079
7	H	0.144
8	H	0.291

	x	y	z	Total
	0.567	0.280	1.217	1.372
CHELPG
AIM
ESP

	x	y	z
x	5.551	-0.174	0.074
y	-0.174	5.016	0.013
z	0.074	0.013	3.413

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)