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	hartrees
Energy at 0K	-265.940314
Energy at 298.15K	-265.933784
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3743	81.03
2	A	3478	3438	328.20
3	A	3061	3026	606.67
4	A	3003	2969	221.32
5	A	1717	1697	311.92
6	A	1573	1555	145.89
7	A	1426	1409	5.10
8	A	1337	1322	13.28
9	A	1194	1181	193.52
10	A	1032	1020	59.03
11	A	957	946	87.38
12	A	691	683	102.28
13	A	643	636	141.49
14	A	398	394	80.74
15	A	311	308	111.92
16	A	238	235	38.35
17	A	205	203	33.24
18	A	190	187	10.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.445	0.951	-0.005
O2	-0.549	1.145	0.005
O3	1.855	-0.008	-0.093
C4	-1.187	-0.028	0.010
O5	-0.657	-1.140	0.004
H6	-2.285	0.117	0.021
H7	2.502	-0.074	0.631
H8	1.274	-0.806	-0.035

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0132	1.7072	1.9041	2.3643	2.8556	2.3843	1.9429
O2	1.0132		2.6680	1.3359	2.2879	2.0183	3.3447	2.6705
O3	1.7072	2.6680		3.0443	2.7575	4.1439	0.9730	0.9891
C4	1.9041	1.3359	3.0443		1.2319	1.1075	3.7419	2.5817
O5	2.3643	2.2879	2.7575	1.2319		2.0567	3.3932	1.9603
H6	2.8556	2.0183	4.1439	1.1075	2.0567		4.8301	3.6773
H7	2.3843	3.3447	0.9730	3.7419	3.3932	4.8301		1.5773
H8	1.9429	2.6705	0.9891	2.5817	1.9603	3.6773	1.5773

Number	Element	Mulliken
1	H	0.418
2	O	-0.388
3	O	-0.764
4	C	0.268
5	O	-0.454
6	H	0.145
7	H	0.378
8	H	0.397

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

using model chemistry: PBEPBEultrafine_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
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	x	y	z	Total
	0.740	0.187	1.378	1.576
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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