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	hartrees
Energy at 0K	-266.324983
Energy at 298.15K	-266.318218
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3735	90.21
2	A	3637	3519	252.45
3	A	3329	3221	592.93
4	A	3049	2949	73.19
5	A	1766	1709	331.91
6	A	1623	1570	126.87
7	A	1450	1403	1.93
8	A	1386	1341	16.36
9	A	1210	1170	223.27
10	A	1068	1033	6.96
11	A	920	890	115.68
12	A	699	676	42.21
13	A	608	589	152.29
14	A	369	357	67.13
15	A	271	262	97.28
16	A	217	210	27.98
17	A	190	183	40.18
18	A	168	163	13.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.401	0.966	0.002
O2	-0.575	1.131	0.007
O3	1.898	-0.001	-0.090
C4	-1.202	-0.038	0.008
O5	-0.671	-1.126	0.004
H6	-2.289	0.100	0.014
H7	2.563	-0.085	0.599
H8	1.325	-0.785	-0.027

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9900	1.7844	1.8913	2.3503	2.8256	2.4777	1.9798
O2	0.9900		2.7214	1.3261	2.2583	1.9995	3.4178	2.6981
O3	1.7844	2.7214		3.1014	2.8058	4.1891	0.9616	0.9731
C4	1.8913	1.3261	3.1014		1.2102	1.0958	3.8116	2.6348
O5	2.3503	2.2583	2.8058	1.2102		2.0297	3.4493	2.0248
H6	2.8256	1.9995	4.1891	1.0958	2.0297		4.8909	3.7205
H7	2.4777	3.4178	0.9616	3.8116	3.4493	4.8909		1.5541
H8	1.9798	2.6981	0.9731	2.6348	2.0248	3.7205	1.5541

Number	Element	Mulliken
1	H	0.268
2	O	-0.302
3	O	-0.373
4	C	0.013
5	O	-0.527
6	H	0.508
7	H	0.155
8	H	0.259

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

using model chemistry: B3LYPultrafine_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
	0.584	0.288	1.196	1.362
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: B3LYPultrafine_cp/aug-cc-pVTZ

States and conformations

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