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	hartrees
Energy at 0K	-266.324750
Energy at 298.15K	-266.328652
HF Energy	-266.324750
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.919071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3888	3743	86.83
2	A	3729	3590	32.88
3	A	3718	3579	241.49
4	A	3083	2968	15.86
5	A	1791	1724	378.90
6	A	1647	1585	77.71
7	A	1404	1352	4.24
8	A	1316	1266	15.10
9	A	1143	1100	253.23
10	A	1072	1032	2.23
11	A	690	664	147.35
12	A	641	617	42.15
13	A	517	497	184.71
14	A	318	306	112.15
15	A	162	156	13.05
16	A	111	107	103.57
17	A	70	67	4.32
18	A	59	56	24.47

Atom	x (Å)	y (Å)	z (Å)
H1	-1.841	0.437	-0.120
O2	-2.466	-0.297	-0.084
O3	0.223	0.929	-0.001
H4	-3.026	-0.124	0.676
C5	0.697	-0.176	0.006
O6	2.003	-0.449	0.009
H7	0.107	-1.098	0.012
H8	2.496	0.384	0.001

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9648	2.1250	1.5337	2.6145	3.9475	2.4840	4.3396
O2	0.9648		2.9560	0.9593	3.1666	4.4727	2.6961	5.0094
O3	2.1250	2.9560		3.4811	1.2021	2.2514	2.0302	2.3378
H4	1.5337	0.9593	3.4811		3.7829	5.0832	3.3467	5.5861
C5	2.6145	3.1666	1.2021	3.7829		1.3344	1.0952	1.8843
O6	3.9475	4.4727	2.2514	5.0832	1.3344		2.0046	0.9683
H7	2.4840	2.6961	2.0302	3.3467	1.0952	2.0046		2.8121
H8	4.3396	5.0094	2.3378	5.5861	1.8843	0.9683	2.8121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.706	H1	O3	C5	99.863
O2	H1	O3	143.382	O3	C5	O6	125.067
O3	C5	H7	124.128	C5	O6	H8	108.788
O6	C5	H7	110.805

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYP/Def2TZVPP

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	0.221
2	O	-0.430
3	O	-0.325
4	H	0.192
5	C	0.262
6	O	-0.249
7	H	0.115
8	H	0.214

	x	y	z	Total
	1.735	0.590	1.036	2.105
CHELPG
AIM
ESP

	x	y	z
x	5.473	-0.204	-0.155
y	-0.204	4.259	0.012
z	-0.155	0.012	2.937

<r²>	128.788
(<r²>)^1/2	11.348

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)