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	hartrees
Energy at 0K	-265.928558
Energy at 298.15K	-265.931927
Nuclear repulsion energy	69.276099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3780	81.18
2	A	3686	3644	29.91
3	A	3614	3573	46.97
4	A	3032	2997	7.69
5	A	1768	1748	336.21
6	A	1570	1552	128.51
7	A	1357	1342	8.17
8	A	1229	1215	5.19
9	A	1072	1060	259.49
10	A	1009	997	7.09
11	A	663	656	151.17
12	A	597	591	34.67
13	A	320	316	100.22
14	A	265	262	161.45
15	A	126	125	2.03
16	A	74	73	27.26
17	A	58	58	52.42
18	A	25	25	123.21

Atom	x (Å)	y (Å)	z (Å)
H1	1.930	0.528	-0.005
O2	2.372	-0.342	-0.022
O3	-0.258	0.949	0.004
H4	3.318	-0.164	0.113
H5	-0.996	1.598	-0.022
C6	-0.825	-0.296	0.012
O7	-2.024	-0.498	-0.007
H8	-0.026	-1.061	0.039

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9754	2.2277	1.5548	3.1154	2.8755	4.0844	2.5203
O2	0.9754		2.9292	0.9720	3.8863	3.1975	4.3981	2.5043
O3	2.2277	2.9292		3.7459	0.9832	1.3680	2.2832	2.0233
H4	1.5548	0.9720	3.7459		4.6612	4.1461	5.3530	3.4630
H5	3.1154	3.8863	0.9832	4.6612		1.9013	2.3342	2.8304
C6	2.8755	3.1975	1.3680	4.1461	1.9013		1.2155	1.1065
O7	4.0844	4.3981	2.2832	5.3530	2.3342	1.2155		2.0754
H8	2.5203	2.5043	2.0233	3.4630	2.8304	1.1065	2.0754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.953	H1	O3	H5	149.555
H1	O3	C6	103.612	O2	H1	O3	127.842
O3	C6	O7	124.094	O3	C6	H8	109.256
H5	O3	C6	106.788	O7	C6	H8	126.650

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

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	-0.358
4	H	0.000
5	H	0.353
6	C	0.241
7	O	-0.388
8	H	0.152

	x	y	z	Total
	1.981	2.592	0.283	3.275
CHELPG
AIM
ESP

	x	y	z
x	3.931	0.351	-0.006
y	0.351	3.644	-0.003
z	-0.006	-0.003	2.031

<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/6-31+G**

States and conformations

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