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	hartrees
Energy at 0K	-264.413402
Energy at 298.15K	-264.418983
Nuclear repulsion energy	8.628937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3468	3436	3.20
2	A	3000	2973	26.20
3	A	2908	2882	540.29
4	A	2303	2283	809.52
5	A	1722	1706	110.74
6	A	1614	1599	166.21
7	A	1505	1491	70.35
8	A	1357	1345	21.14
9	A	1185	1174	175.29
10	A	1173	1162	176.46
11	A	1014	1005	10.52
12	A	843	835	286.84
13	A	711	704	3.85
14	A	510	506	87.44
15	A	399	396	16.31
16	A	322	320	125.71
17	A	257	255	52.67
18	A	236	234	31.07

Atom	x (Å)	y (Å)	z (Å)
H1	0.579	0.924	-0.004
O2	-0.485	1.165	0.010
O3	1.744	-0.017	-0.091
C4	-1.154	-0.010	0.008
O5	-0.630	-1.153	0.006
H6	-2.244	0.161	0.010
H7	2.456	-0.156	0.598
H8	1.096	-0.828	-0.049

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0913	1.5004	1.9691	2.4036	2.9249	2.2478	1.8275
O2	1.0913		2.5254	1.3521	2.3225	2.0256	3.2774	2.5449
O3	1.5004	2.5254		2.9000	2.6335	3.9936	1.0003	1.0386
C4	1.9691	1.3521	2.9000		1.2575	1.1033	3.6611	2.3951
O5	2.4036	2.3225	2.6335	1.2575		2.0812	3.2966	1.7573
H6	2.9249	2.0256	3.9936	1.1033	2.0812		4.7474	3.4842
H7	2.2478	3.2774	1.0003	3.6611	3.2966	4.7474		1.6491
H8	1.8275	2.5449	1.0386	2.3951	1.7573	3.4842	1.6491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.911	H1	O3	H7	126.861
H1	O3	H8	90.183	O2	H1	O3	153.691
O2	C4	O5	125.706	O2	C4	H6	110.765
O5	C4	H6	123.529	H7	O3	H8	107.945

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

using model chemistry: PBEPBE_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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Number	Element	Mulliken
1	H	0.000
2	O	0.000
3	O	-0.638
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.322
8	H	0.316

	x	y	z	Total
	1.336	-0.300	1.416	1.970
CHELPG
AIM
ESP

	x	y	z
x	0.569	0.370	0.287
y	0.370	0.568	-0.000
z	0.287	-0.000	0.739

<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/3-21G

States and conformations

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