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	hartrees
Energy at 0K	-263.300514
Energy at 298.15K	-263.294042
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3955	3581	95.19
2	A	3757	3403	162.66
3	A	3347	3031	315.33
4	A	3300	2988	533.94
5	A	1888	1710	283.61
6	A	1782	1614	267.48
7	A	1640	1485	16.48
8	A	1542	1396	36.00
9	A	1303	1180	255.67
10	A	1211	1096	12.80
11	A	1116	1011	348.77
12	A	765	692	88.87
13	A	699	633	297.23
14	A	470	426	104.72
15	A	325	294	18.60
16	A	274	248	76.37
17	A	226	205	63.12
18	A	203	184	103.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.498	0.966	-0.032
O2	-0.485	1.128	0.001
O3	1.801	-0.035	-0.072
C4	-1.176	-0.002	0.016
O5	-0.690	-1.115	0.002
H6	-2.236	0.180	0.044
H7	2.532	-0.119	0.550
H8	1.261	-0.845	-0.093

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9972	1.6433	1.9342	2.3961	2.8451	2.3781	1.9654
O2	0.9972		2.5663	1.3247	2.2526	1.9910	3.3114	2.6364
O3	1.6433	2.5663		2.9789	2.7165	4.0441	0.9638	0.9740
C4	1.9342	1.3247	2.9789		1.2146	1.0752	3.7488	2.5810
O5	2.3961	2.2526	2.7165	1.2146		2.0167	3.4171	1.9719
H6	2.8451	1.9910	4.0441	1.0752	2.0167		4.8041	3.6461
H7	2.3781	3.3114	0.9638	3.7488	3.4171	4.8041		1.5990
H8	1.9654	2.6364	0.9740	2.5810	1.9719	3.6461	1.5990

Number	Element	Mulliken
1	H	0.465
2	O	-0.750
3	O	-0.781
4	C	0.644
5	O	-0.634
6	H	0.234
7	H	0.398
8	H	0.424

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

using model chemistry: HF_cp/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
	1.107	-0.273	1.322	1.746
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	89.147
(<r²>)^1/2	9.442

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

using model chemistry: HF_cp/3-21G

States and conformations

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