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	hartrees
Energy at 0K	-263.288361
Energy at 298.15K	-263.280976
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3948	3575	58.46
2	A	3861	3497	71.42
3	A	3818	3458	30.14
4	A	3382	3063	4.30
5	A	1941	1757	292.17
6	A	1810	1639	100.53
7	A	1535	1390	25.63
8	A	1384	1253	29.17
9	A	1238	1121	0.58
10	A	1159	1049	329.95
11	A	674	610	312.36
12	A	670	607	71.61
13	A	548	496	345.25
14	A	322	291	146.11
15	A	213	193	109.60
16	A	189	171	4.43
17	A	151	137	36.96
18	A	123	111	17.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.758	0.511	-0.151
O2	2.222	-0.337	-0.087
O3	-0.238	0.988	0.010
H4	2.773	-0.326	0.706
H5	-0.939	1.658	0.008
C6	-0.729	-0.288	-0.000
O7	-1.898	-0.544	0.008
H8	0.097	-0.969	-0.017

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9680	2.0595	1.5704	2.9359	2.6172	3.8087	2.2288
O2	0.9680		2.7961	0.9659	3.7391	2.9528	4.1260	2.2181
O3	2.0595	2.7961		3.3591	0.9695	1.3677	2.2587	1.9858
H4	1.5704	0.9659	3.3591		4.2672	3.5732	4.7278	2.8456
H5	2.9359	3.7391	0.9695	4.2672		1.9577	2.4019	2.8241
C6	2.6172	2.9528	1.3677	3.5732	1.9577		1.1962	1.0706
O7	3.8087	4.1260	2.2587	4.7278	2.4019	1.1962		2.0396
H8	2.2288	2.2181	1.9858	2.8456	2.8241	1.0706	2.0396

Number	Element	Mulliken
1	H	0.401
2	O	-0.760
3	O	-0.726
4	H	0.370
5	H	0.416
6	C	0.593
7	O	-0.578
8	H	0.285

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

using model chemistry: HF_cp/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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	x	y	z	Total
	1.335	2.511	1.482	3.207
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	114.452
(<r²>)^1/2	10.698

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

using model chemistry: HF_cp/3-21G

States and conformations

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