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	hartrees
Energy at 0K	-265.881525
Energy at 298.15K	-265.885072
Nuclear repulsion energy	69.325975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3684	40.22
2	A	3607	3555	26.54
3	A	3544	3493	29.28
4	A	3027	2983	16.18
5	A	1802	1776	259.85
6	A	1687	1663	83.86
7	A	1371	1352	7.49
8	A	1262	1244	3.59
9	A	1087	1071	228.52
10	A	1019	1004	5.07
11	A	696	686	142.93
12	A	600	592	42.51
13	A	380	374	168.66
14	A	226	223	115.46
15	A	132	130	80.12
16	A	116	114	31.57
17	A	64	63	11.65
18	A	56	55	20.45

Atom	x (Å)	y (Å)	z (Å)
H1	1.867	0.471	-0.062
O2	2.419	-0.337	-0.085
O3	-0.258	0.943	0.012
H4	3.161	-0.120	0.511
H5	-1.004	1.584	-0.068
C6	-0.836	-0.295	0.038
O7	-2.032	-0.494	-0.018
H8	-0.037	-1.058	0.117

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9792	2.1774	1.5340	3.0791	2.8115	4.0170	2.4485
O2	0.9792		2.9682	0.9763	3.9251	3.2575	4.4540	2.5671
O3	2.1774	2.9682		3.6148	0.9870	1.3671	2.2840	2.0160
H4	1.5340	0.9763	3.6148		4.5375	4.0291	5.2334	3.3558
H5	3.0791	3.9251	0.9870	4.5375		1.8892	2.3189	2.8192
C6	2.8115	3.2575	1.3671	4.0291	1.8892		1.2135	1.1078
O7	4.0170	4.4540	2.2840	5.2334	2.3189	1.2135		2.0776
H8	2.4485	2.5671	2.0160	3.3558	2.8192	1.1078	2.0776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.337	H1	O3	H5	151.170
H1	O3	C6	102.561	O2	H1	O3	136.844
O3	C6	O7	124.407	O3	C6	H8	108.639
H5	O3	C6	105.603	O7	C6	H8	126.954

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

using model chemistry: PBEPBE_cp_opt/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	0.000
2	O	0.000
3	O	-0.514
4	H	0.000
5	H	0.396
6	C	0.318
7	O	-0.367
8	H	0.166

	x	y	z	Total
	1.202	2.551	1.050	3.009
CHELPG
AIM
ESP

	x	y	z
x	3.198	0.182	-0.044
y	0.182	3.273	0.042
z	-0.044	0.042	1.351

<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_opt/6-31G*

States and conformations

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