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	hartrees
Energy at 0K	-266.038169
Energy at 298.15K	-266.031646
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3727	66.40
2	A	3429	3406	402.56
3	A	3040	3020	601.00
4	A	2963	2944	176.41
5	A	1705	1694	282.98
6	A	1587	1577	111.98
7	A	1428	1418	4.27
8	A	1335	1326	11.94
9	A	1183	1175	185.93
10	A	1029	1022	31.70
11	A	954	947	67.67
12	A	705	700	145.18
13	A	663	659	69.43
14	A	387	384	59.99
15	A	318	316	93.83
16	A	238	237	42.36
17	A	203	202	26.93
18	A	187	186	9.35

Atom	x (Å)	y (Å)	z (Å)
H1	0.438	0.947	-0.005
O2	-0.553	1.141	0.005
O3	1.865	-0.008	-0.097
C4	-1.185	-0.032	0.010
O5	-0.654	-1.134	0.002
H6	-2.281	0.109	0.023
H7	2.450	-0.079	0.674
H8	1.241	-0.772	-0.035

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0102	1.7198	1.8955	2.3505	2.8460	2.3585	1.8972
O2	1.0102		2.6795	1.3323	2.2777	2.0131	3.3100	2.6228
O3	1.7198	2.6795		3.0518	2.7607	4.1498	0.9705	0.9879
C4	1.8955	1.3323	3.0518		1.2236	1.1057	3.6950	2.5363
O5	2.3505	2.2777	2.7607	1.2236		2.0482	3.3459	1.9293
H6	2.8460	2.0131	4.1498	1.1057	2.0482		4.7795	3.6311
H7	2.3585	3.3100	0.9705	3.6950	3.3459	4.7795		1.5633
H8	1.8972	2.6228	0.9879	2.5363	1.9293	3.6311	1.5633

Number	Element	Mulliken
1	H	0.236
2	O	-0.258
3	O	-0.332
4	C	-0.004
5	O	-0.479
6	H	0.452
7	H	0.145
8	H	0.242

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

using model chemistry: PBEPBE_cp/aug-cc-pVTZ

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
	0.479	0.329	1.267	1.394
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: PBEPBE_cp/aug-cc-pVTZ

States and conformations

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