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	hartrees
Energy at 0K	-265.942854
Energy at 298.15K	-265.947880
Counterpoise corrected energy	-265.941199
CP Energy at 298.15K	-265.946143
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.142636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3744	81.17
2	A	3481	3441	324.84
3	A	3060	3025	606.61
4	A	3003	2968	223.77
5	A	1717	1697	312.47
6	A	1573	1555	145.37
7	A	1426	1410	5.07
8	A	1337	1322	13.29
9	A	1194	1181	193.51
10	A	1032	1021	61.13
11	A	959	948	84.82
12	A	691	683	102.05
13	A	644	637	141.78
14	A	397	393	81.19
15	A	315	311	112.92
16	A	238	235	38.56
17	A	207	204	31.59
18	A	191	188	10.53

Atom	x (Å)	y (Å)	z (Å)
H1	0.446	0.950	-0.006
O2	-0.549	1.145	0.005
O3	1.856	-0.008	-0.092
C4	-1.188	-0.028	0.010
O5	-0.658	-1.140	0.003
H6	-2.286	0.118	0.023
H7	2.502	-0.073	0.632
H8	1.275	-0.807	-0.035

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0131	1.7069	1.9038	2.3638	2.8554	2.3835	1.9432
O2	1.0131		2.6682	1.3359	2.2879	2.0184	3.3437	2.6716
O3	1.7069	2.6682		3.0450	2.7585	4.1446	0.9730	0.9890
C4	1.9038	1.3359	3.0450		1.2318	1.1075	3.7416	2.5834
O5	2.3638	2.2879	2.7585	1.2318		2.0567	3.3940	1.9622
H6	2.8554	2.0184	4.1446	1.1075	2.0567		4.8295	3.6791
H7	2.3835	3.3437	0.9730	3.7416	3.3940	4.8295		1.5772
H8	1.9432	2.6716	0.9890	2.5834	1.9622	3.6791	1.5772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.486	H1	O3	H7	123.243
H1	O3	H8	88.032	O2	H1	O3	156.801
O2	C4	O5	125.957	O2	C4	H6	111.044
O5	C4	H6	122.999	H7	O3	H8	106.999

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

using model chemistry: PBEPBE/6-31+G**

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	0.418
2	O	-0.388
3	O	-0.764
4	C	0.268
5	O	-0.454
6	H	0.145
7	H	0.378
8	H	0.397

	x	y	z	Total
	0.743	0.188	1.380	1.578
CHELPG
AIM
ESP

	x	y	z
x	5.605	-0.213	0.083
y	-0.213	5.024	0.029
z	0.083	0.029	3.108

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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