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	hartrees
Energy at 0K	-263.761669
Energy at 298.15K	-263.765956
Nuclear repulsion energy	8.926184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3563	19.55
2	A	3567	3405	3.57
3	A	3145	3002	308.67
4	A	3097	2956	592.61
5	A	1730	1651	37.53
6	A	1693	1616	272.38
7	A	1531	1461	10.31
8	A	1462	1396	17.69
9	A	1167	1114	208.42
10	A	1111	1061	54.41
11	A	980	935	235.07
12	A	692	661	23.79
13	A	373	356	58.61
14	A	301	287	169.00
15	A	283	270	37.60
16	A	211	201	12.65
17	A	87	83	193.80
18	A	78	75	26.70

Atom	x (Å)	y (Å)	z (Å)
H1	-0.542	0.810	-0.000
O2	0.422	1.144	-0.000
O3	-1.951	-0.101	-0.000
C4	1.273	0.075	0.000
O5	0.938	-1.122	0.000
H6	2.305	0.435	0.000
H7	-2.929	0.001	0.001
H8	-1.740	-1.065	-0.000

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0198	1.6775	1.9577	2.4332	2.8713	2.5204	2.2242
O2	1.0198		2.6791	1.3661	2.3235	2.0123	3.5402	3.0899
O3	1.6775	2.6791		3.2285	3.0640	4.2891	0.9837	0.9866
C4	1.9577	1.3661	3.2285		1.2428	1.0927	4.2027	3.2209
O5	2.4332	2.3235	3.0640	1.2428		2.0711	4.0270	2.6784
H6	2.8713	2.0123	4.2891	1.0927	2.0711		5.2518	4.3133
H7	2.5204	3.5402	0.9837	4.2027	4.0270	5.2518		1.5971
H8	2.2242	3.0899	0.9866	3.2209	2.6784	4.3133	1.5971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.418	H1	O3	H7	141.176
H1	O3	H8	110.515	O2	H1	O3	166.253
O2	C4	O5	125.834	O2	C4	H6	109.343
O5	C4	H6	124.823	H7	O3	H8	108.310

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: MP2_cp_opt/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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	x	y	z	Total
	-2.944	-0.389	0.002	2.969
CHELPG
AIM
ESP

	x	y	z
x	0.537	0.318	0.312
y	0.318	0.559	0.001
z	0.312	0.001	0.628

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: MP2_cp_opt/3-21G

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)