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	hartrees
Energy at 0K	-264.617049
Energy at 298.15K	-264.621611
HF Energy	-264.617049
Nuclear repulsion energy	118.873718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3493	30.10
2	A	3601	3413	28.30
3	A	3539	3354	38.69
4	A	3142	2978	13.11
5	A	1811	1717	210.50
6	A	1721	1631	62.59
7	A	1413	1340	20.45
8	A	1277	1210	39.62
9	A	1172	1111	7.79
10	A	1071	1015	272.08
11	A	667	632	263.34
12	A	656	622	234.30
13	A	598	567	149.99
14	A	353	334	123.63
15	A	254	241	94.68
16	A	200	190	2.20
17	A	158	149	38.97
18	A	145	137	8.43

Atom	x (Å)	y (Å)	z (Å)
H1	1.896	0.550	-0.108
O2	2.327	-0.331	-0.092
O3	-0.300	1.010	0.011
H4	2.923	-0.363	0.686
H5	-1.027	1.677	0.004
C6	-0.767	-0.273	0.007
O7	-1.938	-0.591	0.002
H8	0.102	-0.933	0.009

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9804	2.2466	1.5859	3.1349	2.7899	4.0020	2.3298
O2	0.9804		2.9510	0.9801	3.9103	3.0964	4.2744	2.3067
O3	2.2466	2.9510		3.5669	0.9868	1.3657	2.2910	1.9840
H4	1.5859	0.9801	3.5669		4.4972	3.7529	4.9143	2.9557
H5	3.1349	3.9103	0.9868	4.4972		1.9671	2.4441	2.8436
C6	2.7899	3.0964	1.3657	3.7529	1.9671		1.2135	1.0917
O7	4.0020	4.2744	2.2910	4.9143	2.4441	1.2135		2.0693
H8	2.3298	2.3067	1.9840	2.9557	2.8436	1.0917	2.0693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.983	H1	O3	H5	149.155
H1	O3	C6	98.161	O2	H1	O3	127.795
O3	C6	O7	125.212	O3	C6	H8	107.155
H5	O3	C6	112.483	O7	C6	H8	127.633

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

using model chemistry: wB97X-D/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	0.365
2	O	-0.682
3	O	-0.591
4	H	0.344
5	H	0.387
6	C	0.386
7	O	-0.470
8	H	0.261

	x	y	z	Total
	0.641	2.545	1.579	3.063
CHELPG
AIM
ESP

	x	y	z
x	3.650	0.013	0.273
y	0.013	3.054	-0.059
z	0.273	-0.059	1.577

<r²>	111.763
(<r²>)^1/2	10.572

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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