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	hartrees
Energy at 0K	-266.033755
Energy at 298.15K	-266.038780
Counterpoise corrected energy	-266.032897
CP Energy at 298.15K	-266.037878
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.523470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3739	69.46
2	A	3461	3426	383.69
3	A	3076	3045	639.46
4	A	2967	2937	136.83
5	A	1713	1696	286.85
6	A	1591	1575	111.40
7	A	1429	1415	3.40
8	A	1337	1324	11.09
9	A	1186	1174	187.86
10	A	1031	1021	33.84
11	A	959	949	72.51
12	A	706	699	139.39
13	A	660	653	83.56
14	A	387	383	63.22
15	A	318	315	93.03
16	A	234	232	43.10
17	A	203	201	26.29
18	A	187	185	8.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.435	0.946	-0.007
O2	-0.554	1.139	0.005
O3	1.869	-0.008	-0.097
C4	-1.186	-0.032	0.010
O5	-0.657	-1.133	0.002
H6	-2.283	0.110	0.024
H7	2.452	-0.080	0.674
H8	1.249	-0.773	-0.038

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0083	1.7247	1.8932	2.3480	2.8436	2.3632	1.9016
O2	1.0083		2.6833	1.3305	2.2744	2.0116	3.3128	2.6283
O3	1.7247	2.6833		3.0570	2.7664	4.1551	0.9693	0.9862
C4	1.8932	1.3305	3.0570		1.2218	1.1059	3.6988	2.5453
O5	2.3480	2.2744	2.7664	1.2218		2.0469	3.3505	1.9394
H6	2.8436	2.0116	4.1551	1.1059	2.0469		4.7832	3.6405
H7	2.3632	3.3128	0.9693	3.6988	3.3505	4.7832		1.5607
H8	1.9016	2.6283	0.9862	2.5453	1.9394	3.6405	1.5607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.285	H1	O3	H7	119.980
H1	O3	H8	84.416	O2	H1	O3	157.308
O2	C4	O5	125.976	O2	C4	H6	110.972
O5	C4	H6	123.052	H7	O3	H8	105.897

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

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	0.331
2	O	-0.451
3	O	-0.413
4	C	0.689
5	O	-0.615
6	H	0.051
7	H	0.122
8	H	0.286

	x	y	z	Total
	0.484	0.318	1.285	1.410
CHELPG
AIM
ESP

	x	y	z
x	6.039	-0.200	0.073
y	-0.200	5.282	0.016
z	0.073	0.016	3.566

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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