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	hartrees
Energy at 0K	-265.889031
Energy at 298.15K	-265.893338
HF Energy	-265.889031
Nuclear repulsion energy	118.361299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3883	3690	70.33
2	A	3728	3543	6.23
3	A	3723	3538	192.69
4	A	3157	3000	14.43
5	A	1854	1761	357.20
6	A	1743	1656	73.52
7	A	1415	1345	5.36
8	A	1358	1290	19.63
9	A	1190	1131	216.30
10	A	1096	1042	1.79
11	A	730	693	163.36
12	A	648	616	21.68
13	A	609	579	375.41
14	A	292	278	97.06
15	A	219	208	108.77
16	A	187	178	1.50
17	A	111	105	15.40
18	A	104	99	11.28

Atom	x (Å)	y (Å)	z (Å)
H1	-1.726	0.429	-0.139
O2	-2.368	-0.299	-0.091
O3	0.196	0.951	0.001
H4	-2.761	-0.202	0.784
C5	0.644	-0.172	-0.002
O6	1.943	-0.464	0.011
H7	0.030	-1.081	-0.017
H8	2.423	0.384	0.018

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9717	1.9968	1.5232	2.4493	3.7790	2.3196	4.1529
O2	0.9717		2.8536	0.9646	3.0156	4.3146	2.5230	4.8406
O3	1.9968	2.8536		3.2684	1.2091	2.2476	2.0385	2.2985
H4	1.5232	0.9646	3.2684		3.4945	4.7737	3.0337	5.2728
C5	2.4493	3.0156	1.2091	3.4945		1.3310	1.0967	1.8642
O6	3.7790	4.3146	2.2476	4.7737	1.3310		2.0098	0.9742
H7	2.3196	2.5230	2.0385	3.0337	1.0967	2.0098		2.8059
H8	4.1529	4.8406	2.2985	5.2728	1.8642	0.9742	2.8059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.741	H1	O3	C5	96.543
O2	H1	O3	145.865	O3	C5	O6	124.401
O3	C5	H7	124.206	C5	O6	H8	106.916
O6	C5	H7	111.393

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

using model chemistry: PBE1PBE/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	0.427
2	O	-0.837
3	O	-0.448
4	H	0.397
5	C	0.361
6	O	-0.531
7	H	0.203
8	H	0.429

	x	y	z	Total
	1.992	0.450	1.456	2.508
CHELPG
AIM
ESP

	x	y	z
x	4.441	-0.074	-0.203
y	-0.074	3.405	0.020
z	-0.203	0.020	2.100

<r²>	120.712
(<r²>)^1/2	10.987

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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