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	hartrees
Energy at 0K	-266.091088
Energy at 298.15K	-266.095040
HF Energy	-266.091088
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3932	3730	64.32
2	A	3811	3615	21.41
3	A	3768	3574	64.01
4	A	3149	2987	10.90
5	A	1895	1798	322.88
6	A	1732	1643	80.34
7	A	1433	1359	11.91
8	A	1319	1251	7.07
9	A	1167	1107	276.59
10	A	1094	1037	1.44
11	A	696	660	169.18
12	A	637	604	55.60
13	A	478	454	272.26
14	A	229	217	116.59
15	A	172	163	88.48
16	A	153	145	2.02
17	A	111	105	13.28
18	A	84	79	11.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.952	0.532	-0.098
O2	2.408	-0.317	-0.093
O3	-0.292	0.956	0.009
H4	2.973	-0.292	0.686
H5	-1.023	1.593	-0.007
C6	-0.817	-0.283	0.011
O7	-1.991	-0.528	-0.000
H8	-0.000	-1.017	0.025

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9635	2.2862	1.5280	3.1601	2.8884	4.0848	2.4954
O2	0.9635		2.9866	0.9620	3.9279	3.2265	4.4055	2.5107
O3	2.2862	2.9866		3.5600	0.9702	1.3457	2.2563	1.9946
H4	1.5280	0.9620	3.5600		4.4725	3.8493	5.0171	3.1308
H5	3.1601	3.9279	0.9702	4.4725		1.8881	2.3320	2.8039
C6	2.8884	3.2265	1.3457	3.8493	1.8881		1.2001	1.0979
O7	4.0848	4.4055	2.2563	5.0171	2.3320	1.2001		2.0506
H8	2.4954	2.5107	1.9946	3.1308	2.8039	1.0979	2.0506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.035	H1	O3	H5	149.399
H1	O3	C6	102.247	O2	H1	O3	128.862
O3	C6	O7	124.721	O3	C6	H8	108.995
H5	O3	C6	108.128	O7	C6	H8	126.284

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

using model chemistry: wB97X-D/6-31G*

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	0.423
2	O	-0.819
3	O	-0.577
4	H	0.405
5	H	0.431
6	C	0.360
7	O	-0.422
8	H	0.200

	x	y	z	Total
	0.761	2.364	1.410	2.856
CHELPG
AIM
ESP

	x	y	z
x	4.134	0.049	0.185
y	0.049	3.443	-0.027
z	0.185	-0.027	2.124

<r²>	121.532
(<r²>)^1/2	11.024

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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