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	hartrees
Energy at 0K	-265.897143
Energy at 298.15K	-265.890940
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3684	3632	46.08
2	A	3357	3309	386.77
3	A	3005	2962	26.99
4	A	2882	2841	772.39
5	A	1743	1718	241.28
6	A	1688	1664	116.45
7	A	1487	1465	1.24
8	A	1362	1342	10.99
9	A	1221	1203	159.12
10	A	1076	1060	94.25
11	A	991	977	26.77
12	A	811	800	326.00
13	A	692	682	15.90
14	A	434	427	87.38
15	A	362	357	69.94
16	A	289	285	51.06
17	A	234	231	9.09
18	A	222	219	12.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.468	0.934	-0.044
O2	-0.534	1.147	-0.004
O3	1.850	-0.017	-0.095
C4	-1.168	-0.024	0.017
O5	-0.645	-1.140	-0.002
H6	-2.267	0.121	0.058
H7	2.233	-0.060	0.804
H8	1.205	-0.777	-0.115

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0253	1.6778	1.8968	2.3538	2.8547	2.1956	1.8634
O2	1.0253		2.6543	1.3314	2.2892	2.0142	3.1249	2.5951
O3	1.6778	2.6543		3.0203	2.7381	4.1219	0.9787	0.9972
C4	1.8968	1.3314	3.0203		1.2326	1.1088	3.4913	2.4930
O5	2.3538	2.2892	2.7381	1.2326		2.0550	3.1784	1.8887
H6	2.8547	2.0142	4.1219	1.1088	2.0550		4.5649	3.5898
H7	2.1956	3.1249	0.9787	3.4913	3.1784	4.5649		1.5546
H8	1.8634	2.5951	0.9972	2.4930	1.8887	3.5898	1.5546

Number	Element	Mulliken
1	H	0.417
2	O	-0.503
3	O	-0.763
4	C	0.310
5	O	-0.420
6	H	0.154
7	H	0.398
8	H	0.408

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

using model chemistry: PBEPBE_cp/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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	x	y	z	Total
	0.371	0.200	1.492	1.551
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>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE_cp/6-31G*

States and conformations

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