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	hartrees
Energy at 0K	-264.406042
Energy at 298.15K	-264.410858
Counterpoise corrected energy	-264.392088
CP Energy at 298.15K	-264.395958
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	118.290363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3406	3375	21.75
2	A	3296	3266	2.84
3	A	3205	3175	122.36
4	A	3043	3015	20.74
5	A	1685	1669	40.43
6	A	1637	1622	181.09
7	A	1318	1306	6.80
8	A	1296	1285	14.97
9	A	1121	1111	14.30
10	A	1048	1038	147.38
11	A	761	754	459.93
12	A	709	702	160.12
13	A	591	586	101.35
14	A	355	351	90.19
15	A	342	339	101.50
16	A	237	235	0.22
17	A	171	169	29.90
18	A	155	153	9.10

Atom	x (Å)	y (Å)	z (Å)
H1	-1.649	0.504	-0.143
O2	-2.213	-0.341	-0.096
O3	0.172	1.051	0.010
H4	-2.486	-0.377	0.873
C5	0.547	-0.136	-0.017
O6	1.860	-0.538	0.010
H7	-0.149	-0.986	-0.068
H8	2.442	0.292	0.048

	H1	O2	O3	H4	C5	O6	H7	H8
H1		1.0168	1.9078	1.5838	2.2909	3.6636	2.1146	4.1005
O2	1.0168		2.7640	1.0073	2.7691	4.0796	2.1622	4.6999
O3	1.9078	2.7640		3.1383	1.2457	2.3182	2.0638	2.3934
H4	1.5838	1.0073	3.1383		3.1698	4.4338	2.5911	5.0406
C5	2.2909	2.7691	1.2457	3.1698		1.3733	1.0998	1.9434
O6	3.6636	4.0796	2.3182	4.4338	1.3733		2.0607	1.0137
H7	2.1146	2.1622	2.0638	2.5911	1.0998	2.0607		2.8915
H8	4.1005	4.6999	2.3934	5.0406	1.9434	1.0137	2.8915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.976	H1	O3	C5	90.679
O2	H1	O3	139.858	O3	C5	O6	124.461
O3	C5	H7	123.137	C5	O6	H8	108.065
O6	C5	H7	112.402

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

using model chemistry: PBEPBEultrafine/3-21G

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	0.330
2	O	-0.638
3	O	-0.444
4	H	0.312
5	C	0.325
6	O	-0.483
7	H	0.240
8	H	0.357

	x	y	z	Total
	1.838	0.632	1.593	2.513
CHELPG
AIM
ESP

	x	y	z
x	4.637	0.008	-0.255
y	0.008	3.107	-0.025
z	-0.255	-0.025	1.716

<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/3-21G

States and conformations

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