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	hartrees
Energy at 0K	-265.881521
Energy at 298.15K	-265.885047
Nuclear repulsion energy	69.326027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3684	40.31
2	A	3607	3555	26.62
3	A	3541	3490	29.19
4	A	3026	2983	16.13
5	A	1801	1776	259.79
6	A	1687	1663	84.13
7	A	1371	1351	7.50
8	A	1261	1243	3.61
9	A	1087	1071	228.53
10	A	1019	1004	5.07
11	A	695	685	142.99
12	A	600	592	42.34
13	A	380	375	169.07
14	A	230	227	113.34
15	A	127	125	37.56
16	A	108	106	68.50
17	A	61	60	11.43
18	A	56	56	28.14

Atom	x (Å)	y (Å)	z (Å)
H1	1.867	0.472	-0.061
O2	2.418	-0.337	-0.085
O3	-0.258	0.943	0.012
H4	3.161	-0.121	0.510
H5	-1.005	1.584	-0.068
C6	-0.836	-0.295	0.038
O7	-2.032	-0.495	-0.018
H8	-0.036	-1.058	0.116

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9792	2.1773	1.5339	3.0791	2.8113	4.0168	2.4481
O2	0.9792		2.9677	0.9762	3.9247	3.2565	4.4530	2.5658
O3	2.1773	2.9677		3.6153	0.9870	1.3671	2.2840	2.0160
H4	1.5339	0.9762	3.6153		4.5381	4.0290	5.2333	3.3555
H5	3.0791	3.9247	0.9870	4.5381		1.8892	2.3188	2.8192
C6	2.8113	3.2565	1.3671	4.0290	1.8892		1.2135	1.1078
O7	4.0168	4.4530	2.2840	5.2333	2.3188	1.2135		2.0776
H8	2.4481	2.5658	2.0160	3.3555	2.8192	1.1078	2.0776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.343	H1	O3	H5	151.189
H1	O3	C6	102.552	O2	H1	O3	136.794
O3	C6	O7	124.406	O3	C6	H8	108.638
H5	O3	C6	105.601	O7	C6	H8	126.956

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

using model chemistry: PBEPBEultrafine_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	-0.490
4	H	0.000
5	H	0.398
6	C	0.307
7	O	-0.370
8	H	0.155

	x	y	z	Total
	1.205	2.551	1.049	3.010
CHELPG
AIM
ESP

	x	y	z
x	3.115	0.134	-0.010
y	0.134	3.135	0.017
z	-0.010	0.017	1.345

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

States and conformations

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