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	hartrees
Energy at 0K	-265.724007
Energy at 298.15K	-265.728734
Nuclear repulsion energy	9.142513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3960	3762	117.38
2	A	3774	3586	169.68
3	A	3493	3318	560.40
4	A	3145	2987	55.83
5	A	1782	1693	311.41
6	A	1651	1569	127.22
7	A	1460	1387	1.26
8	A	1395	1325	13.14
9	A	1224	1163	224.19
10	A	1079	1025	9.37
11	A	901	856	112.89
12	A	691	657	39.68
13	A	576	547	140.96
14	A	344	326	73.88
15	A	256	243	101.32
16	A	201	191	25.04
17	A	177	168	42.33
18	A	162	154	8.83

Atom	x (Å)	y (Å)	z (Å)
H1	0.378	0.954	0.007
O2	-0.589	1.133	0.008
O3	1.919	0.005	-0.091
C4	-1.211	-0.040	0.006
O5	-0.678	-1.131	0.004
H6	-2.294	0.101	0.006
H7	2.587	-0.080	0.592
H8	1.371	-0.788	-0.014

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9829	1.8132	1.8739	2.3372	2.8050	2.5079	2.0056
O2	0.9829		2.7519	1.3277	2.2660	1.9937	3.4487	2.7443
O3	1.8132	2.7519		3.1319	2.8359	4.2157	0.9581	0.9669
C4	1.8739	1.3277	3.1319		1.2146	1.0925	3.8425	2.6881
O5	2.3372	2.2660	2.8359	1.2146		2.0324	3.4792	2.0771
H6	2.8050	1.9937	4.2157	1.0925	2.0324		4.9191	3.7714
H7	2.5079	3.4487	0.9581	3.8425	3.4792	4.9191		1.5319
H8	2.0056	2.7443	0.9669	2.6881	2.0771	3.7714	1.5319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.455	H1	O3	H7	126.854
H1	O3	H8	86.729	O2	H1	O3	158.647
O2	C4	O5	126.017	O2	C4	H6	110.553
O5	C4	H6	123.430	H7	O3	H8	105.467

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

using model chemistry: MP2_cp_opt/6-311+G(3df,2pd)

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	-0.604
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.301
8	H	0.302

	x	y	z	Total
	0.375	0.361	1.285	1.386
CHELPG
AIM
ESP

	x	y	z
x	1.368	0.032	0.031
y	0.032	1.355	0.019
z	0.031	0.019	1.354

<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/6-311+G(3df,2pd)

States and conformations

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