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	hartrees
Energy at 0K	-264.390672
Energy at 298.15K	-264.394418
Nuclear repulsion energy	68.080215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3403	5.85
2	A	3321	3291	3.31
3	A	3274	3245	53.25
4	A	3012	2985	9.08
5	A	1713	1697	162.17
6	A	1672	1657	50.51
7	A	1373	1361	9.50
8	A	1258	1246	9.63
9	A	1049	1039	16.67
10	A	1001	992	202.96
11	A	682	676	176.00
12	A	582	576	48.92
13	A	449	445	199.65
14	A	282	279	120.09
15	A	137	136	68.17
16	A	124	123	18.71
17	A	83	82	22.44
18	A	62	61	37.88

Atom	x (Å)	y (Å)	z (Å)
H1	1.759	0.438	-0.098
O2	2.382	-0.357	-0.087
O3	-0.226	0.968	0.007
H4	3.086	-0.092	0.582
H5	-0.971	1.650	-0.057
C6	-0.817	-0.303	0.031
O7	-2.029	-0.505	-0.008
H8	0.007	-1.034	0.088

	H1	O2	O3	H4	H5	C6	O7	H8
H1		1.0108	2.0570	1.5832	2.9867	2.6829	3.9040	2.2962
O2	1.0108		2.9273	1.0061	3.9081	3.2018	4.4144	2.4766
O3	2.0570	2.9273		3.5250	1.0118	1.4012	2.3275	2.0171
H4	1.5832	1.0061	3.5250		4.4612	3.9472	5.1654	3.2580
H5	2.9867	3.9081	1.0118	4.4612		1.9604	2.4005	2.8601
C6	2.6829	3.2018	1.4012	3.9472	1.9604		1.2294	1.1029
O7	3.9040	4.4144	2.3275	5.1654	2.4005	1.2294		2.1054
H8	2.2962	2.4766	2.0171	3.2580	2.8601	1.1029	2.1054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.434	H1	O3	H5	151.698
H1	O3	C6	100.024	O2	H1	O3	142.886
O3	C6	O7	124.325	O3	C6	H8	106.719
H5	O3	C6	107.577	O7	C6	H8	128.956

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

using model chemistry: PBEPBEultrafine_cp_opt/3-21G

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	-0.489
4	H	0.000
5	H	0.352
6	C	0.337
7	O	-0.417
8	H	0.218

	x	y	z	Total
	0.692	2.762	1.143	3.068
CHELPG
AIM
ESP

	x	y	z
x	2.801	0.103	-0.047
y	0.103	2.930	0.046
z	-0.047	0.046	0.910

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/3-21G

States and conformations

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