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	hartrees
Energy at 0K	-265.897539
Energy at 298.15K	-265.902722
Nuclear repulsion energy	8.932970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3646	39.67
2	A	3411	3362	293.23
3	A	3001	2958	1.72
4	A	2954	2912	780.77
5	A	1757	1732	214.49
6	A	1679	1655	152.48
7	A	1475	1454	3.06
8	A	1362	1343	13.71
9	A	1209	1192	170.10
10	A	1060	1044	94.17
11	A	983	969	56.51
12	A	741	730	223.68
13	A	672	662	66.53
14	A	408	402	86.24
15	A	338	333	92.58
16	A	276	272	41.32
17	A	216	213	29.86
18	A	206	203	2.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.451	0.933	-0.009
O2	-0.547	1.146	0.006
O3	1.871	-0.010	-0.099
C4	-1.185	-0.026	0.009
O5	-0.664	-1.140	0.005
H6	-2.284	0.130	0.017
H7	2.404	-0.085	0.716
H8	1.259	-0.792	-0.066

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0206	1.7062	1.8970	2.3534	2.8502	2.3188	1.9051
O2	1.0206		2.6816	1.3355	2.2893	2.0124	3.2755	2.6499
O3	1.7062	2.6816		3.0580	2.7769	4.1583	0.9775	0.9932
C4	1.8970	1.3355	3.0580		1.2297	1.1094	3.6591	2.5626
O5	2.3534	2.2893	2.7769	1.2297		2.0586	3.3211	1.9553
H6	2.8502	2.0124	4.1583	1.1094	2.0586		4.7446	3.6617
H7	2.3188	3.2755	0.9775	3.6591	3.3211	4.7446		1.5562
H8	1.9051	2.6499	0.9932	2.5626	1.9553	3.6617	1.5562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.485	H1	O3	H7	116.916
H1	O3	H8	85.458	O2	H1	O3	158.414
O2	C4	O5	126.318	O2	C4	H6	110.454
O5	C4	H6	123.228	H7	O3	H8	104.305

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

using model chemistry: PBEPBE_cp_opt/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	0.000
2	O	0.000
3	O	-0.757
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.381
8	H	0.377

	x	y	z	Total
	0.705	0.098	1.448	1.614
CHELPG
AIM
ESP

	x	y	z
x	0.770	0.287	0.220
y	0.287	0.770	0.001
z	0.220	0.001	0.896

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE_cp_opt/6-31G*

States and conformations

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