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	hartrees
Energy at 0K	-266.320090
Energy at 298.15K	-266.324899
Nuclear repulsion energy	9.105168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3888	3771	93.19
2	A	3674	3564	238.10
3	A	3376	3275	580.72
4	A	3049	2958	69.37
5	A	1776	1722	337.38
6	A	1623	1574	127.44
7	A	1448	1405	1.46
8	A	1387	1346	15.76
9	A	1211	1175	226.31
10	A	1070	1037	5.99
11	A	914	887	121.74
12	A	699	678	42.85
13	A	601	583	157.69
14	A	363	352	72.86
15	A	263	255	100.49
16	A	210	203	28.81
17	A	186	181	45.97
18	A	166	161	12.33

Atom	x (Å)	y (Å)	z (Å)
H1	0.392	0.970	0.002
O2	-0.583	1.129	0.007
O3	1.908	0.002	-0.089
C4	-1.205	-0.040	0.007
O5	-0.673	-1.125	0.004
H6	-2.293	0.096	0.013
H7	2.581	-0.086	0.591
H8	1.339	-0.784	-0.026

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9879	1.8005	1.8899	2.3497	2.8235	2.5001	1.9932
O2	0.9879		2.7353	1.3246	2.2555	1.9977	3.4387	2.7120
O3	1.8005	2.7353		3.1147	2.8172	4.2026	0.9607	0.9715
C4	1.8899	1.3246	3.1147		1.2082	1.0959	3.8311	2.6514
O5	2.3497	2.2555	2.8172	1.2082		2.0284	3.4657	2.0413
H6	2.8235	1.9977	4.2026	1.0959	2.0284		4.9111	3.7375
H7	2.5001	3.4387	0.9607	3.8311	3.4657	4.9111		1.5519
H8	1.9932	2.7120	0.9715	2.6514	2.0413	3.7375	1.5519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.753	H1	O3	H7	127.082
H1	O3	H8	86.512	O2	H1	O3	156.577
O2	C4	O5	125.820	O2	C4	H6	110.892
O5	C4	H6	123.288	H7	O3	H8	106.865

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

using model chemistry: B3LYP_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	-0.369
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.182
8	H	0.187

	x	y	z	Total
	0.591	0.274	1.200	1.366
CHELPG
AIM
ESP

	x	y	z
x	1.312	0.063	0.062
y	0.063	1.285	0.035
z	0.062	0.035	1.293

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp_opt/6-311+G(3df,2pd)

States and conformations

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