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	hartrees
Energy at 0K	-266.026527
Energy at 298.15K	-266.029950
Nuclear repulsion energy	69.569396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3749	90.78
2	A	3668	3631	45.96
3	A	3597	3562	49.05
4	A	2987	2957	14.07
5	A	1762	1744	325.87
6	A	1592	1576	85.64
7	A	1352	1339	6.16
8	A	1237	1225	2.15
9	A	1060	1050	247.56
10	A	1010	999	4.55
11	A	656	650	123.82
12	A	602	596	32.03
13	A	338	335	89.52
14	A	239	236	102.48
15	A	118	117	8.43
16	A	95	94	103.32
17	A	50	49	23.63
18	A	49	48	0.54

Atom	x (Å)	y (Å)	z (Å)
H1	1.904	0.471	-0.003
O2	2.448	-0.333	-0.065
O3	-0.248	0.911	0.008
H4	3.291	-0.097	0.352
H5	-0.953	1.588	-0.057
C6	-0.869	-0.304	0.032
O7	-2.065	-0.458	-0.016
H8	-0.106	-1.099	0.099

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9730	2.1961	1.5404	3.0680	2.8796	4.0763	2.5527
O2	0.9730		2.9699	0.9697	3.9062	3.3190	4.5151	2.6716
O3	2.1961	2.9699		3.6955	0.9800	1.3648	2.2756	2.0175
H4	1.5404	0.9697	3.6955		4.5848	4.1779	5.3809	3.5509
H5	3.0680	3.9062	0.9800	4.5848		1.8958	2.3295	2.8224
C6	2.8796	3.3190	1.3648	4.1779	1.8958		1.2065	1.1049
O7	4.0763	4.5151	2.2756	5.3809	2.3295	1.2065		2.0645
H8	2.5527	2.6716	2.0175	3.5509	2.8224	1.1049	2.0645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.916	H1	O3	H5	147.481
H1	O3	C6	105.550	O2	H1	O3	135.548
O3	C6	O7	124.390	O3	C6	H8	109.106
H5	O3	C6	106.756	O7	C6	H8	126.504

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

using model chemistry: PBEPBE_cp_opt/aug-cc-pVTZ

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	-0.262
4	H	0.000
5	H	0.197
6	C	0.050
7	O	-0.409
8	H	0.423

	x	y	z	Total
	1.490	2.268	0.735	2.811
CHELPG
AIM
ESP

	x	y	z
x	4.244	0.341	-0.037
y	0.341	4.283	0.034
z	-0.037	0.034	2.593

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE_cp_opt/aug-cc-pVTZ

States and conformations

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