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	hartrees
Energy at 0K	-266.312456
Energy at 298.15K	-266.316165
Nuclear repulsion energy	70.372086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3787	101.69
2	A	3738	3626	36.08
3	A	3725	3613	286.36
4	A	3077	2985	15.09
5	A	1795	1741	387.28
6	A	1641	1591	107.16
7	A	1407	1365	4.11
8	A	1313	1273	16.16
9	A	1144	1110	264.35
10	A	1067	1035	2.02
11	A	686	665	147.02
12	A	640	621	50.93
13	A	494	479	78.10
14	A	351	341	164.32
15	A	159	154	7.86
16	A	67	65	14.09
17	A	43	42	15.99
18	A	20	19	117.40

Atom	x (Å)	y (Å)	z (Å)
H1	-1.780	0.358	-0.006
O2	-2.485	-0.305	-0.014
O3	0.169	0.847	-0.002
H4	-3.305	0.182	0.089
C5	0.735	-0.214	0.006
O6	2.062	-0.365	0.000
H7	0.234	-1.186	0.019
H8	2.468	0.516	-0.012

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9676	2.0089	1.5378	2.5792	3.9094	2.5376	4.2508
O2	0.9676		2.8926	0.9596	3.2214	4.5473	2.8580	5.0203
O3	2.0089	2.8926		3.5374	1.2022	2.2481	2.0341	2.3232
H4	1.5378	0.9596	3.5374		4.0601	5.3954	3.7947	5.7832
C5	2.5792	3.2214	1.2022	4.0601		1.3355	1.0944	1.8800
O6	3.9094	4.5473	2.2481	5.3954	1.3355		2.0043	0.9698
H7	2.5376	2.8580	2.0341	3.7947	1.0944	2.0043		2.8086
H8	4.2508	5.0203	2.3232	5.7832	1.8800	0.9698	2.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.864	H1	O3	C5	104.036
O2	H1	O3	150.844	O3	C5	O6	124.638
O3	C5	H7	124.607	C5	O6	H8	108.229
O6	C5	H7	110.755

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

using model chemistry: B3LYPultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.593
4	H	0.000
5	C	0.692
6	O	-0.387
7	H	0.085
8	H	0.202

	x	y	z	Total
	1.604	0.864	0.183	1.831
CHELPG
AIM
ESP

	x	y	z
x	3.844	-0.266	-0.015
y	-0.266	3.664	-0.031
z	-0.015	-0.031	2.302

<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_cp_opt/6-311+G(3df,2pd)

States and conformations

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