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	hartrees
Energy at 0K	-266.182331
Energy at 298.15K	-266.187342
Nuclear repulsion energy	9.034870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3662	55.09
2	A	3605	3462	183.36
3	A	3247	3118	581.51
4	A	3082	2960	117.38
5	A	1816	1744	274.78
6	A	1711	1643	151.79
7	A	1494	1435	4.17
8	A	1413	1357	17.79
9	A	1239	1190	204.68
10	A	1076	1034	21.75
11	A	979	940	156.11
12	A	719	690	94.36
13	A	640	615	179.32
14	A	382	367	92.54
15	A	294	282	94.95
16	A	257	246	34.82
17	A	201	193	41.70
18	A	184	177	5.91

Atom	x (Å)	y (Å)	z (Å)
H1	0.421	0.944	-0.005
O2	-0.560	1.136	0.007
O3	1.898	-0.006	-0.094
C4	-1.200	-0.029	0.007
O5	-0.681	-1.130	0.006
H6	-2.288	0.128	0.012
H7	2.493	-0.089	0.665
H8	1.327	-0.802	-0.062

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0002	1.7583	1.8908	2.3493	2.8299	2.4107	1.9680
O2	1.0002		2.7124	1.3290	2.2695	2.0005	3.3557	2.7062
O3	1.7583	2.7124		3.0993	2.8151	4.1895	0.9687	0.9793
C4	1.8908	1.3290	3.0993		1.2171	1.0998	3.7518	2.6436
O5	2.3493	2.2695	2.8151	1.2171		2.0408	3.4054	2.0366
H6	2.8299	2.0005	4.1895	1.0998	2.0408		4.8310	3.7340
H7	2.4107	3.3557	0.9687	3.7518	3.4054	4.8310		1.5480
H8	1.9680	2.7062	0.9793	2.6436	2.0366	3.7340	1.5480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.705	H1	O3	H7	121.531
H1	O3	H8	87.042	O2	H1	O3	158.178
O2	C4	O5	126.031	O2	C4	H6	110.557
O5	C4	H6	123.412	H7	O3	H8	105.239

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

using model chemistry: B3LYP_cp_opt/6-31G*

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	-0.774
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.388
8	H	0.386

	x	y	z	Total
	0.759	0.060	1.395	1.589
CHELPG
AIM
ESP

	x	y	z
x	0.750	0.262	0.231
y	0.262	0.757	-0.001
z	0.231	-0.001	0.841

<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/6-31G*

States and conformations

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