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	hartrees
Energy at 0K	-263.760169
Energy at 298.15K	-263.764804
HF Energy	-263.295815
Counterpoise corrected energy	-263.748910
CP Energy at 298.15K	-263.752338
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.344208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3647	3481	33.59
17	A	3497	3338	26.53
16	A	3490	3331	41.34
15	A	3234	3087	4.70
14	A	1750	1670	52.47
13	A	1665	1589	177.12
12	A	1434	1369	11.52
11	A	1357	1295	8.39
10	A	1151	1099	9.80
9	A	1081	1032	209.97
8	A	690	659	201.42
7	A	644	615	252.45
6	A	614	586	299.61
5	A	330	315	109.06
4	A	279	267	122.84
3	A	223	213	0.16
2	A	160	153	26.41
1	A	145	138	13.28

Atom	x (Å)	y (Å)	z (Å)
H1	-1.746	0.506	-0.141
O2	-2.267	-0.336	-0.092
O3	0.190	1.041	0.009
H4	-2.669	-0.350	0.811
C5	0.576	-0.141	-0.013
O6	1.898	-0.529	0.011
H7	-0.085	-0.999	-0.054
H8	2.475	0.283	0.041

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9918	2.0144	1.5786	2.4133	3.7908	2.2432	4.2308
O2	0.9918		2.8188	0.9887	2.8503	4.1703	2.2807	4.7842
O3	2.0144	2.8188		3.2795	1.2435	2.3199	2.0599	2.4076
H4	1.5786	0.9887	3.2795		3.3542	4.6398	2.8014	5.2401
C5	2.4133	2.8503	1.2435	3.3542		1.3782	1.0838	1.9471
O6	3.7908	4.1703	2.3199	4.6398	1.3782		2.0386	0.9973
H7	2.2432	2.2807	2.0599	2.8014	1.0838	2.0386		2.8649
H8	4.2308	4.7842	2.4076	5.2401	1.9471	0.9973	2.8649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.702	H1	O3	C5	92.517
O2	H1	O3	136.633	O3	C5	O6	124.394
O3	C5	H7	124.380	C5	O6	H8	109.048
O6	C5	H7	111.226

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

using model chemistry: MP2/3-21G

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	0.398
2	O	-0.757
3	O	-0.611
4	H	0.358
5	C	0.591
6	O	-0.679
7	H	0.288
8	H	0.411

	x	y	z	Total
	1.283	0.442	1.677	2.157
CHELPG
AIM
ESP

	x	y	z
x	3.546	-0.555	-0.339
y	-0.555	1.619	0.145
z	-0.339	0.145	3.227

<r²>	117.143
(<r²>)^1/2	10.823

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

using model chemistry: MP2/3-21G

States and conformations

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