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	hartrees
Energy at 0K	-265.931711
Energy at 298.15K	-265.935489
Nuclear repulsion energy	69.458803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3808	3765	91.89
2	A	3607	3566	24.63
3	A	3592	3551	285.87
4	A	3037	3002	13.22
5	A	1740	1720	358.44
6	A	1585	1567	127.58
7	A	1354	1338	2.78
8	A	1270	1256	21.22
9	A	1110	1097	229.22
10	A	1015	1003	7.36
11	A	694	686	152.86
12	A	610	603	47.76
13	A	500	494	125.66
14	A	350	346	196.27
15	A	165	163	8.00
16	A	75	74	34.47
17	A	55	55	73.18
18	A	49	48	74.23

Atom	x (Å)	y (Å)	z (Å)
H1	-1.766	0.383	-0.017
O2	-2.453	-0.316	-0.037
O3	0.167	0.887	-0.003
H4	-3.281	0.119	0.224
C5	0.714	-0.207	0.017
O6	2.050	-0.393	-0.001
H7	0.184	-1.177	0.052
H8	2.466	0.498	-0.034

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9810	1.9975	1.5573	2.5494	3.8940	2.4980	4.2328
O2	0.9810		2.8838	0.9714	3.1699	4.5042	2.7757	4.9857
O3	1.9975	2.8838		3.5403	1.2237	2.2773	2.0650	2.3314
H4	1.5573	0.9714	3.5403		4.0144	5.3609	3.7040	5.7652
C5	2.5494	3.1699	1.2237	4.0144		1.3489	1.1060	1.8884
O6	3.8940	4.5042	2.2773	5.3609	1.3489		2.0245	0.9838
H7	2.4980	2.7757	2.0650	3.7040	1.1060	2.0245		2.8314
H8	4.2328	4.9857	2.3314	5.7652	1.8884	0.9838	2.8314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.809	H1	O3	C5	101.951
O2	H1	O3	149.131	O3	C5	O6	124.492
O3	C5	H7	124.778	C5	O6	H8	107.057
O6	C5	H7	110.729

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: PBEPBEultrafine_cp_opt/6-31+G**

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	-0.398
4	H	0.000
5	C	0.237
6	O	-0.344
7	H	0.151
8	H	0.354

	x	y	z	Total
	1.530	1.067	0.510	1.933
CHELPG
AIM
ESP

	x	y	z
x	3.846	-0.369	-0.007
y	-0.369	3.731	-0.012
z	-0.007	-0.012	2.028

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: PBEPBEultrafine_cp_opt/6-31+G**

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)