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	hartrees
Energy at 0K	-264.695781
Energy at 298.15K	-264.700971
Nuclear repulsion energy	8.812265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3473	12.74
2	A	3300	3184	188.82
3	A	3078	2970	52.94
4	A	2728	2632	858.98
5	A	1746	1685	142.70
6	A	1637	1579	241.96
7	A	1569	1514	15.65
8	A	1418	1368	18.66
9	A	1202	1159	163.62
10	A	1131	1091	189.98
11	A	1045	1008	99.03
12	A	724	699	46.95
13	A	645	622	183.35
14	A	469	452	97.39
15	A	348	335	32.77
16	A	260	251	20.82
17	A	209	202	196.16
18	A	170	164	17.98

Atom	x (Å)	y (Å)	z (Å)
H1	0.545	0.926	0.000
O2	-0.477	1.152	0.009
O3	1.789	-0.030	-0.072
C4	-1.179	0.002	0.006
O5	-0.695	-1.137	0.006
H6	-2.253	0.213	0.005
H7	2.613	-0.162	0.458
H8	1.238	-0.872	-0.040

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0469	1.5706	1.9562	2.4074	2.8871	2.3819	1.9273
O2	1.0469		2.5572	1.3474	2.3000	2.0086	3.3886	2.6534
O3	1.5706	2.5572		2.9692	2.7203	4.0494	0.9890	1.0065
C4	1.9562	1.3474	2.9692		1.2384	1.0939	3.8231	2.5707
O5	2.4074	2.3000	2.7203	1.2384		2.0616	3.4783	1.9513
H6	2.8871	2.0086	4.0494	1.0939	2.0616		4.9016	3.6554
H7	2.3819	3.3886	0.9890	3.8231	3.4783	4.9016		1.6257
H8	1.9273	2.6534	1.0065	2.5707	1.9513	3.6554	1.6257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.932	H1	O3	H7	135.836
H1	O3	H8	94.259	O2	H1	O3	154.830
O2	C4	O5	125.565	O2	C4	H6	110.297
O5	C4	H6	124.138	H7	O3	H8	109.116

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

using model chemistry: B3LYP_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
	1.768	-0.418	1.132	2.140
CHELPG
AIM
ESP

	x	y	z
x	0.558	0.343	0.306
y	0.343	0.564	-0.001
z	0.306	-0.001	0.680

<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/3-21G

States and conformations

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