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	hartrees
Energy at 0K	-266.321667
Energy at 298.15K	-266.325157
HF Energy	-266.321667
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.206042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3901	3755	92.52
2	A	3790	3649	32.80
3	A	3735	3595	66.22
4	A	3078	2963	12.87
5	A	1822	1754	348.52
6	A	1634	1572	77.38
7	A	1406	1354	7.30
8	A	1284	1236	2.84
9	A	1105	1064	275.48
10	A	1065	1025	2.26
11	A	665	640	142.35
12	A	629	606	38.71
13	A	368	354	142.64
14	A	223	214	99.74
15	A	125	120	21.42
16	A	95	92	68.72
17	A	54	52	3.83
18	A	51	49	50.39

Atom	x (Å)	y (Å)	z (Å)
H1	1.978	0.523	-0.113
O2	2.445	-0.318	-0.085
O3	-0.301	0.949	0.007
H4	3.062	-0.250	0.647
H5	-1.022	1.594	-0.005
C6	-0.839	-0.288	0.008
O7	-2.012	-0.519	0.003
H8	-0.038	-1.035	0.014

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9618	2.3209	1.5331	3.1870	2.9337	4.1255	2.5503
O2	0.9618		3.0248	0.9596	3.9597	3.2856	4.4626	2.5862
O3	2.3209	3.0248		3.6264	0.9680	1.3488	2.2552	2.0006
H4	1.5331	0.9596	3.6264		4.5278	3.9532	5.1219	3.2597
H5	3.1870	3.9597	0.9680	4.5278		1.8908	2.3341	2.8068
C6	2.9337	3.2856	1.3488	3.9532	1.8908		1.1957	1.0953
O7	4.1255	4.4626	2.2552	5.1219	2.3341	1.1957		2.0404
H8	2.5503	2.5862	2.0006	3.2597	2.8068	1.0953	2.0404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.858	H1	O3	H5	148.566
H1	O3	C6	102.930	O2	H1	O3	129.469
O3	C6	O7	124.706	O3	C6	H8	109.445
H5	O3	C6	108.276	O7	C6	H8	125.850

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

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	0.208
2	O	-0.404
3	O	-0.273
4	H	0.195
5	H	0.202
6	C	0.246
7	O	-0.281
8	H	0.108

	x	y	z	Total
	1.484	2.290	1.046	2.922
CHELPG
AIM
ESP

	x	y	z
x	5.316	0.175	0.184
y	0.175	4.326	-0.014
z	0.184	-0.014	2.925

<r²>	129.124
(<r²>)^1/2	11.363

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)