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	hartrees
Energy at 0K	-266.035940
Energy at 298.15K	-266.039865
HF Energy	-266.035940
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.520192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3739	67.00
2	A	3604	3561	28.18
3	A	3585	3542	259.56
4	A	2998	2962	16.74
5	A	1735	1714	341.76
6	A	1613	1593	57.86
7	A	1348	1331	2.78
8	A	1277	1262	12.14
9	A	1101	1088	220.46
10	A	1025	1012	4.84
11	A	690	682	129.11
12	A	618	610	29.44
13	A	539	532	212.00
14	A	310	306	94.47
15	A	163	161	17.79
16	A	126	125	84.82
17	A	73	72	5.75
18	A	66	65	23.50

Atom	x (Å)	y (Å)	z (Å)
H1	-1.840	0.441	-0.118
O2	-2.466	-0.302	-0.086
O3	0.219	0.940	-0.001
H4	-3.015	-0.138	0.692
C5	0.696	-0.173	0.006
O6	2.007	-0.457	0.009
H7	0.099	-1.102	0.014
H8	2.500	0.385	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9723	2.1225	1.5400	2.6129	3.9529	2.4828	4.3420
O2	0.9723		2.9602	0.9661	3.1664	4.4768	2.6896	5.0139
O3	2.1225	2.9602		3.4791	1.2109	2.2691	2.0463	2.3468
H4	1.5400	0.9661	3.4791		3.7744	5.0784	3.3303	5.5826
C5	2.6129	3.1664	1.2109	3.7744		1.3412	1.1048	1.8877
O6	3.9529	4.4768	2.2691	5.0784	1.3412		2.0136	0.9762
H7	2.4828	2.6896	2.0463	3.3303	1.1048	2.0136		2.8239
H8	4.3420	5.0139	2.3468	5.5826	1.8877	0.9762	2.8239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.215	H1	O3	C5	99.584
O2	H1	O3	143.367	O3	C5	O6	125.447
O3	C5	H7	124.116	C5	O6	H8	108.058
O6	C5	H7	110.437

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

using model chemistry: PBEPBE/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	-0.438
3	O	-0.291
4	H	0.197
5	C	0.213
6	O	-0.210
7	H	0.092
8	H	0.216

	x	y	z	Total
	1.952	0.486	1.196	2.341
CHELPG
AIM
ESP

	x	y	z
x	5.870	-0.183	-0.170
y	-0.183	4.443	0.005
z	-0.170	0.005	3.094

<r²>	128.065
(<r²>)^1/2	11.317

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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