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	hartrees
Energy at 0K	-266.226682
Energy at 298.15K	-266.231544
Counterpoise corrected energy	-266.225250
CP Energy at 298.15K	-266.230038
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	123.934802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3749	103.60
2	A	3672	3535	200.63
3	A	3341	3217	635.18
4	A	3087	2972	74.57
5	A	1777	1711	363.62
6	A	1605	1546	158.67
7	A	1449	1395	2.70
8	A	1386	1334	18.27
9	A	1223	1177	233.22
10	A	1065	1025	12.61
11	A	932	898	158.24
12	A	695	669	46.29
13	A	595	573	174.84
14	A	380	366	87.45
15	A	269	259	118.44
16	A	222	213	22.95
17	A	193	185	48.28
18	A	172	165	15.00

Atom	x (Å)	y (Å)	z (Å)
H1	0.409	0.969	-0.001
O2	-0.571	1.135	0.006
O3	1.886	-0.001	-0.085
C4	-1.204	-0.035	0.008
O5	-0.672	-1.132	0.004
H6	-2.293	0.106	0.014
H7	2.602	-0.069	0.559
H8	1.354	-0.816	-0.026

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9940	1.7694	1.8991	2.3621	2.8362	2.4903	2.0200
O2	0.9940		2.7088	1.3294	2.2687	2.0058	3.4389	2.7411
O3	1.7694	2.7088		3.0916	2.7983	4.1818	0.9648	0.9757
C4	1.8991	1.3294	3.0916		1.2192	1.0983	3.8456	2.6745
O5	2.3621	2.2687	2.7983	1.2192		2.0395	3.4862	2.0501
H6	2.8362	2.0058	4.1818	1.0983	2.0395		4.9284	3.7617
H7	2.4903	3.4389	0.9648	3.8456	3.4862	4.9284		1.5679
H8	2.0200	2.7411	0.9757	2.6745	2.0501	3.7617	1.5679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.792	H1	O3	H7	128.817
H1	O3	H8	89.965	O2	H1	O3	156.235
O2	C4	O5	125.727	O2	C4	H6	111.064
O5	C4	H6	123.209	H7	O3	H8	107.789

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

using model chemistry: B3LYPultrafine/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	0.432
2	O	-0.442
3	O	-0.774
4	C	0.369
5	O	-0.497
6	H	0.132
7	H	0.377
8	H	0.404

	x	y	z	Total
	0.830	0.155	1.277	1.531
CHELPG
AIM
ESP

	x	y	z
x	5.120	-0.191	0.087
y	-0.191	4.758	0.025
z	0.087	0.025	2.961

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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