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	hartrees
Energy at 0K	-266.312845
Energy at 298.15K	-266.316622
Counterpoise corrected energy	-266.312456
CP Energy at 298.15K	-266.316165
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.659726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3785	102.22
2	A	3738	3625	42.52
3	A	3721	3609	292.51
4	A	3077	2985	15.21
5	A	1794	1740	391.31
6	A	1643	1594	99.11
7	A	1407	1365	4.27
8	A	1313	1274	16.12
9	A	1144	1110	262.13
10	A	1068	1036	1.99
11	A	686	665	146.90
12	A	641	622	49.68
13	A	510	495	91.10
14	A	351	341	152.94
15	A	164	159	7.81
16	A	67	65	15.54
17	A	44	43	72.08
18	A	43	41	54.81

Atom	x (Å)	y (Å)	z (Å)
H1	-1.770	0.349	-0.015
O2	-2.487	-0.301	-0.034
O3	0.163	0.840	-0.004
H4	-3.281	0.178	0.215
C5	0.737	-0.216	0.015
O6	2.065	-0.359	0.000
H7	0.242	-1.192	0.046
H8	2.465	0.524	-0.029

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9680	1.9942	1.5377	2.5699	3.8992	2.5347	4.2381
O2	0.9680		2.8852	0.9596	3.2254	4.5520	2.8718	5.0198
O3	1.9942	2.8852		3.5135	1.2024	2.2481	2.0339	2.3234
H4	1.5377	0.9596	3.5135		4.0418	5.3763	3.7832	5.7608
C5	2.5699	3.2254	1.2024	4.0418		1.3353	1.0944	1.8800
O6	3.8992	4.5520	2.2481	5.3763	1.3353		2.0044	0.9698
H7	2.5347	2.8718	2.0339	3.7832	1.0944	2.0044		2.8089
H8	4.2381	5.0198	2.3234	5.7608	1.8800	0.9698	2.8089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.835	H1	O3	C5	104.270
O2	H1	O3	152.065	O3	C5	O6	124.639
O3	C5	H7	124.580	C5	O6	H8	108.248
O6	C5	H7	110.782

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

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	0.252
2	O	-0.429
3	O	-0.603
4	H	0.165
5	C	0.703
6	O	-0.412
7	H	0.109
8	H	0.214

	x	y	z	Total
	1.696	0.839	0.437	1.942
CHELPG
AIM
ESP

	x	y	z
x	5.884	-0.243	-0.028
y	-0.243	4.622	-0.027
z	-0.028	-0.027	3.452

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

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

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)