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	hartrees
Energy at 0K	-266.175587
Energy at 298.15K	-266.179860
Counterpoise corrected energy	-266.171450
CP Energy at 298.15K	-266.175296
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.641230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3813	3661	62.38
17	A	3671	3525	81.40
16	A	3663	3518	84.77
15	A	3135	3011	14.88
14	A	1818	1746	341.18
13	A	1733	1664	68.97
12	A	1412	1356	4.27
11	A	1340	1286	11.92
10	A	1166	1120	223.70
9	A	1086	1043	1.76
8	A	719	691	157.48
7	A	640	614	20.65
6	A	599	575	366.38
5	A	285	274	92.66
4	A	223	214	105.81
3	A	182	174	1.76
2	A	109	105	14.78
1	A	103	99	9.20

Atom	x (Å)	y (Å)	z (Å)
H1	-1.749	0.431	-0.140
O2	-2.393	-0.299	-0.092
O3	0.200	0.953	0.002
H4	-2.775	-0.209	0.793
C5	0.651	-0.172	-0.002
O6	1.958	-0.465	0.010
H7	0.041	-1.083	-0.017
H8	2.443	0.384	0.018

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9746	2.0228	1.5276	2.4787	3.8170	2.3480	4.1950
O2	0.9746		2.8809	0.9687	3.0479	4.3554	2.5583	4.8848
O3	2.0228	2.8809		3.2903	1.2124	2.2590	2.0424	2.3139
H4	1.5276	0.9687	3.2903		3.5174	4.8043	3.0579	5.3081
C5	2.4787	3.0479	1.2124	3.5174		1.3395	1.0963	1.8760
O6	3.8170	4.3554	2.2590	4.8043	1.3395		2.0143	0.9776
H7	2.3480	2.5583	2.0424	3.0579	1.0963	2.0143		2.8143
H8	4.1950	4.8848	2.3139	5.3081	1.8760	0.9776	2.8143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.639	H1	O3	C5	96.820
O2	H1	O3	145.725	O3	C5	O6	124.475
O3	C5	H7	124.345	C5	O6	H8	107.081
O6	C5	H7	111.180

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

using model chemistry: B3LYP/6-31G*

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	0.411
2	O	-0.809
3	O	-0.436
4	H	0.382
5	C	0.372
6	O	-0.513
7	H	0.180
8	H	0.413

	x	y	z	Total
	1.993	0.442	1.441	2.499
CHELPG
AIM
ESP

	x	y	z
x	4.550	-0.054	-0.215
y	-0.054	3.434	0.018
z	-0.215	0.018	2.119

<r²>	122.603
(<r²>)^1/2	11.073

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

using model chemistry: B3LYP/6-31G*

States and conformations

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