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	hartrees
Energy at 0K	-266.309603
Energy at 298.15K	-266.313056
Counterpoise corrected energy	-266.309330
CP Energy at 298.15K	-266.312736
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.276227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3914	3774	109.05
2	A	3802	3666	41.10
3	A	3744	3610	69.80
4	A	3077	2967	11.97
5	A	1823	1758	363.02
6	A	1628	1570	100.07
7	A	1409	1358	6.44
8	A	1283	1237	2.94
9	A	1107	1067	277.73
10	A	1062	1024	1.90
11	A	660	636	143.16
12	A	630	607	35.63
13	A	342	330	88.46
14	A	259	250	121.38
15	A	125	121	4.03
16	A	68	66	91.08
17	A	54	52	6.67
18	A	47	46	53.63

Atom	x (Å)	y (Å)	z (Å)
H1	1.896	0.472	-0.008
O2	2.423	-0.333	-0.043
O3	-0.253	0.907	0.006
H4	3.308	-0.082	0.233
H5	-0.942	1.586	-0.040
C6	-0.861	-0.301	0.022
O7	-2.045	-0.458	-0.011
H8	-0.105	-1.092	0.070

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9632	2.1923	1.5352	3.0495	2.8634	4.0491	2.5412
O2	0.9632		2.9494	0.9601	3.8743	3.2843	4.4693	2.6418
O3	2.1923	2.9494		3.7018	0.9693	1.3527	2.2527	2.0053
H4	1.5352	0.9601	3.7018		4.5737	4.1791	5.3708	3.5627
H5	3.0495	3.8743	0.9693	4.5737		1.8904	2.3228	2.8082
C6	2.8634	3.2843	1.3527	4.1791	1.8904		1.1948	1.0945
O7	4.0491	4.4693	2.2527	5.3708	2.3228	1.1948		2.0419
H8	2.5412	2.6418	2.0053	3.5627	2.8082	1.0945	2.0419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.917	H1	O3	H5	146.737
H1	O3	C6	105.278	O2	H1	O3	134.593
O3	C6	O7	124.216	O3	C6	H8	109.602
H5	O3	C6	107.865	O7	C6	H8	126.182

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYP/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	0.222
2	O	-0.390
3	O	-0.431
4	H	0.171
5	H	0.215
6	C	0.703
7	O	-0.608
8	H	0.118

	x	y	z	Total
	1.722	2.388	0.516	2.989
CHELPG
AIM
ESP

	x	y	z
x	5.733	0.232	0.056
y	0.232	4.686	-0.031
z	0.056	-0.031	3.447

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYP/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)