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	hartrees
Energy at 0K	-266.175586
Energy at 298.15K	-266.179856
Counterpoise corrected energy	-266.171451
CP Energy at 298.15K	-266.175286
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.640101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3652	62.12
2	A	3670	3515	84.45
3	A	3662	3508	83.12
4	A	3135	3003	14.90
5	A	1818	1741	341.52
6	A	1733	1661	68.89
7	A	1412	1353	4.27
8	A	1340	1283	11.93
9	A	1166	1117	223.45
10	A	1086	1040	1.75
11	A	720	689	157.55
12	A	640	613	20.71
13	A	602	576	366.26
14	A	286	274	92.60
15	A	220	211	104.88
16	A	182	174	1.61
17	A	109	105	14.20
18	A	103	98	10.67

Atom	x (Å)	y (Å)	z (Å)
H1	-1.748	0.430	-0.140
O2	-2.393	-0.299	-0.092
O3	0.200	0.952	0.002
H4	-2.776	-0.207	0.793
C5	0.652	-0.173	-0.002
O6	1.959	-0.465	0.010
H7	0.042	-1.084	-0.016
H8	2.443	0.385	0.017

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9746	2.0215	1.5275	2.4779	3.8162	2.3478	4.1939
O2	0.9746		2.8805	0.9686	3.0486	4.3562	2.5599	4.8852
O3	2.0215	2.8805		3.2902	1.2124	2.2589	2.0424	2.3139
H4	1.5275	0.9686	3.2902		3.5188	4.8061	3.0604	5.3093
C5	2.4779	3.0486	1.2124	3.5188		1.3395	1.0963	1.8760
O6	3.8162	4.3562	2.2589	4.8061	1.3395		2.0142	0.9776
H7	2.3478	2.5599	2.0424	3.0604	1.0963	2.0142		2.8143
H8	4.1939	4.8852	2.3139	5.3093	1.8760	0.9776	2.8143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.637	H1	O3	C5	96.838
O2	H1	O3	145.850	O3	C5	O6	124.474
O3	C5	H7	124.348	C5	O6	H8	107.083
O6	C5	H7	111.179

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

using model chemistry: B3LYPultrafine/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
	1.997	0.443	1.440	2.502
CHELPG
AIM
ESP

	x	y	z
x	4.552	-0.054	-0.215
y	-0.054	3.433	0.019
z	-0.215	0.019	2.118

<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/6-31G*

States and conformations

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