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	hartrees
Energy at 0K	-266.032897
Energy at 298.15K	-266.037878
Nuclear repulsion energy	9.003404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3741	69.48
2	A	3472	3438	372.90
3	A	3093	3062	638.65
4	A	2967	2937	122.48
5	A	1714	1697	289.13
6	A	1589	1573	111.73
7	A	1425	1410	3.47
8	A	1337	1323	11.28
9	A	1184	1172	188.93
10	A	1028	1017	25.10
11	A	945	936	78.62
12	A	699	692	119.11
13	A	653	647	103.49
14	A	380	377	66.77
15	A	311	307	100.99
16	A	229	227	42.24
17	A	199	197	27.74
18	A	184	182	7.78

Atom	x (Å)	y (Å)	z (Å)
H1	0.429	0.950	-0.004
O2	-0.560	1.139	0.005
O3	1.875	-0.006	-0.096
C4	-1.189	-0.034	0.009
O5	-0.657	-1.133	0.003
H6	-2.286	0.107	0.021
H7	2.467	-0.080	0.667
H8	1.259	-0.772	-0.035

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0070	1.7362	1.8938	2.3500	2.8431	2.3801	1.9123
O2	1.0070		2.6929	1.3309	2.2746	2.0112	3.3297	2.6388
O3	1.7362	2.6929		3.0660	2.7739	4.1641	0.9692	0.9854
C4	1.8938	1.3309	3.0660		1.2214	1.1059	3.7151	2.5570
O5	2.3500	2.2746	2.7739	1.2214		2.0468	3.3638	1.9502
H6	2.8431	2.0112	4.1641	1.1059	2.0468		4.8003	3.6523
H7	2.3801	3.3297	0.9692	3.7151	3.3638	4.8003		1.5601
H8	1.9123	2.6388	0.9854	2.5570	1.9502	3.6523	1.5601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.392	H1	O3	H7	120.557
H1	O3	H8	84.492	O2	H1	O3	157.197
O2	C4	O5	126.002	O2	C4	H6	110.909
O5	C4	H6	123.089	H7	O3	H8	105.909

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

using model chemistry: PBEPBEultrafine_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	-0.332
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.162
8	H	0.170

	x	y	z	Total
	0.494	0.316	1.278	1.406
CHELPG
AIM
ESP

	x	y	z
x	1.391	0.054	0.042
y	0.054	1.339	0.033
z	0.042	0.033	1.324

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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