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	hartrees
Energy at 0K	-263.393156
Energy at 298.15K	-263.398310
Nuclear repulsion energy	121.182241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3458	3458	19.77
2	A	3309	3309	4.01
3	A	3130	3130	228.55
4	A	2990	2990	43.12
5	A	1678	1678	177.08
6	A	1654	1654	53.14
7	A	1337	1337	10.24
8	A	1260	1260	11.32
9	A	1165	1165	14.93
10	A	1093	1093	71.24
11	A	938	938	625.23
12	A	732	732	171.78
13	A	605	605	113.27
14	A	416	416	85.87
15	A	362	362	124.14
16	A	302	302	1.87
17	A	217	217	31.33
18	A	176	176	17.78

Atom	x (Å)	y (Å)	z (Å)
H1	-1.536	0.510	-0.128
O2	-2.105	-0.339	-0.096
O3	0.133	1.035	0.010
H4	-2.407	-0.398	0.859
C5	0.515	-0.144	-0.019
O6	1.806	-0.519	0.011
H7	-0.216	-0.972	-0.078
H8	2.389	0.309	0.054

	H1	O2	O3	H4	C5	O6	H7	H8
H1		1.0230	1.7553	1.5995	2.1559	3.4998	1.9857	3.9342
O2	1.0230		2.6285	1.0031	2.6287	3.9166	1.9923	4.5427
O3	1.7553	2.6285		3.0376	1.2391	2.2829	2.0388	2.3697
H4	1.5995	1.0031	3.0376		3.0623	4.2996	2.4514	4.9142
C5	2.1559	2.6287	1.2391	3.0623		1.3445	1.1066	1.9286
O6	3.4998	3.9166	2.2829	4.2996	1.3445		2.0741	1.0132
H7	1.9857	1.9923	2.0388	2.4514	1.1066	2.0741		2.9056
H8	3.9342	4.5427	2.3697	4.9142	1.9286	1.0132	2.9056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.258	H1	O3	C5	90.418
O2	H1	O3	140.757	O3	C5	O6	124.115
O3	C5	H7	120.625	C5	O6	H8	108.970
O6	C5	H7	115.260

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

using model chemistry: SVWN/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	0.337
2	O	-0.652
3	O	-0.432
4	H	0.325
5	C	0.286
6	O	-0.481
7	H	0.248
8	H	0.370

	x	y	z	Total
	1.945	0.661	1.693	2.662
CHELPG
AIM
ESP

	x	y	z
x	4.767	0.031	-0.270
y	0.031	3.010	-0.026
z	-0.270	-0.026	1.681

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/3-21G*

States and conformations

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