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	hartrees
Energy at 0K	-266.320802
Energy at 298.15K	-266.325676
Counterpoise corrected energy	-266.320090
CP Energy at 298.15K	-266.324899
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.282614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3747	93.02
2	A	3667	3536	245.51
3	A	3361	3241	594.28
4	A	3050	2940	70.97
5	A	1774	1711	336.01
6	A	1626	1567	124.35
7	A	1452	1400	1.58
8	A	1389	1339	15.27
9	A	1213	1170	225.00
10	A	1070	1032	7.21
11	A	930	897	121.32
12	A	702	676	47.93
13	A	616	594	156.31
14	A	370	356	69.90
15	A	276	267	96.92
16	A	214	207	30.15
17	A	193	186	39.17
18	A	174	167	11.96

Atom	x (Å)	y (Å)	z (Å)
H1	0.398	0.965	-0.002
O2	-0.577	1.129	0.006
O3	1.902	-0.001	-0.090
C4	-1.203	-0.038	0.009
O5	-0.673	-1.124	0.003
H6	-2.290	0.100	0.017
H7	2.561	-0.084	0.605
H8	1.329	-0.784	-0.029

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9889	1.7893	1.8891	2.3476	2.8237	2.4788	1.9810
O2	0.9889		2.7260	1.3243	2.2554	1.9982	3.4168	2.7004
O3	1.7893	2.7260		3.1064	2.8106	4.1944	0.9608	0.9720
C4	1.8891	1.3243	3.1064		1.2086	1.0959	3.8107	2.6394
O5	2.3476	2.2554	2.8106	1.2086		2.0284	3.4496	2.0307
H6	2.8237	1.9982	4.1944	1.0959	2.0284		4.8895	3.7254
H7	2.4788	3.4168	0.9608	3.8107	3.4496	4.8895		1.5519
H8	1.9810	2.7004	0.9720	2.6394	2.0307	3.7254	1.5519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.639	H1	O3	H7	125.974
H1	O3	H8	86.336	O2	H1	O3	156.745
O2	C4	O5	125.793	O2	C4	H6	110.948
O5	C4	H6	123.260	H7	O3	H8	106.816

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

using model chemistry: B3LYP/6-311+G(3df,2pd)

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	0.338
2	O	-0.472
3	O	-0.443
4	C	0.687
5	O	-0.625
6	H	0.079
7	H	0.144
8	H	0.291

	x	y	z	Total
	0.569	0.282	1.220	1.375
CHELPG
AIM
ESP

	x	y	z
x	5.551	-0.174	0.073
y	-0.174	5.016	0.013
z	0.073	0.013	3.413

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

using model chemistry: B3LYP/6-311+G(3df,2pd)

States and conformations

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