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	hartrees
Energy at 0K	-263.306546
Energy at 298.15K	-263.311182
Nuclear repulsion energy	9.104973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3990	3613	60.50
2	A	3841	3478	18.77
3	A	3436	3112	772.05
4	A	3296	2985	175.59
5	A	1913	1732	325.93
6	A	1782	1614	192.86
7	A	1621	1468	20.87
8	A	1551	1405	41.62
9	A	1287	1165	273.51
10	A	1208	1094	1.51
11	A	1038	940	389.56
12	A	750	679	42.68
13	A	419	380	70.05
14	A	379	343	221.45
15	A	293	266	40.25
16	A	216	196	13.17
17	A	154	139	176.82
18	A	88	80	35.09

Atom	x (Å)	y (Å)	z (Å)
H1	-0.528	0.861	-0.000
O2	0.432	1.115	-0.000
O3	-1.904	-0.087	-0.000
C4	1.242	0.058	0.000
O5	0.882	-1.094	0.000
H6	2.272	0.368	0.000
H7	-2.866	-0.040	0.001
H8	-1.608	-1.008	-0.000

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9930	1.6703	1.9431	2.4106	2.8435	2.5050	2.1584
O2	0.9930		2.6264	1.3308	2.2544	1.9861	3.4938	2.9441
O3	1.6703	2.6264		3.1486	2.9623	4.2007	0.9632	0.9674
C4	1.9431	1.3308	3.1486		1.2076	1.0762	4.1084	3.0429
O5	2.4106	2.2544	2.9623	1.2076		2.0178	3.8933	2.4919
H6	2.8435	1.9861	4.2007	1.0762	2.0178		5.1542	4.1174
H7	2.5050	3.4938	0.9632	4.1084	3.8933	5.1542		1.5869
H8	2.1584	2.9441	0.9674	3.0429	2.4919	4.1174	1.5869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	112.665	H1	O3	H7	142.647
H1	O3	H8	106.786	O2	H1	O3	160.251
O2	C4	O5	125.202	O2	C4	H6	110.756
O5	C4	H6	124.042	H7	O3	H8	110.566

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

using model chemistry: HF_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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	x	y	z	Total
	-2.687	-0.374	0.002	2.713
CHELPG
AIM
ESP

	x	y	z
x	0.541	0.265	0.316
y	0.265	0.556	0.003
z	0.316	0.003	0.498

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/3-21G

States and conformations

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