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	hartrees
Energy at 0K	-264.386813
Energy at 298.15K	-264.379894
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3421	3390	20.67
2	A	3325	3295	2.50
3	A	3271	3241	44.89
4	A	2944	2918	31.29
5	A	1719	1704	166.30
6	A	1677	1662	45.90
7	A	1368	1356	35.72
8	A	1197	1186	45.17
9	A	1140	1129	12.58
10	A	978	969	205.97
11	A	687	680	320.80
12	A	655	649	156.48
13	A	564	558	57.42
14	A	380	376	97.76
15	A	272	270	81.55
16	A	214	212	6.01
17	A	166	164	27.51
18	A	146	145	12.59

Atom	x (Å)	y (Å)	z (Å)
H1	1.668	0.509	-0.188
O2	2.178	-0.360	-0.094
O3	-0.194	1.039	0.011
H4	2.397	-0.390	0.889
H5	-0.978	1.677	0.030
C6	-0.689	-0.287	-0.015
O7	-1.882	-0.574	0.011
H8	0.226	-0.909	-0.064

	H1	O2	O3	H4	H5	C6	O7	H8
H1		1.0127	1.9465	1.5808	2.9009	2.4940	3.7169	2.0267
O2	1.0127		2.7566	1.0077	3.7592	2.8692	4.0670	2.0281
O3	1.9465	2.7566		3.0868	1.0111	1.4152	2.3342	1.9942
H4	1.5808	1.0077	3.0868		4.0502	3.2169	4.3714	2.4267
H5	2.9009	3.7592	1.0111	4.0502		1.9857	2.4258	2.8545
C6	2.4940	2.8692	1.4152	3.2169	1.9857		1.2272	1.1076
O7	3.7169	4.0670	2.3342	4.3714	2.4258	1.2272		2.1356
H8	2.0267	2.0281	1.9942	2.4267	2.8545	1.1076	2.1356

Number	Element	Mulliken
1	H	0.337
2	O	-0.616
3	O	-0.512
4	H	0.320
5	H	0.357
6	C	0.300
7	O	-0.421
8	H	0.236

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

using model chemistry: PBEPBE_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
	0.413	2.431	1.514	2.893
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>	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/3-21G

States and conformations

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