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	hartrees
Energy at 0K	-265.912405
Energy at 298.15K	-265.916774
HF Energy	-265.912405
Nuclear repulsion energy	118.488727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3877	3727	68.65
2	A	3721	3576	17.41
3	A	3714	3569	186.72
4	A	3156	3033	14.59
5	A	1850	1778	356.67
6	A	1742	1674	73.09
7	A	1414	1359	5.32
8	A	1357	1304	18.65
9	A	1189	1143	216.77
10	A	1097	1054	1.78
11	A	730	702	163.04
12	A	650	624	26.57
13	A	616	592	373.00
14	A	295	283	96.51
15	A	222	213	109.16
16	A	192	184	1.48
17	A	112	108	15.97
18	A	106	102	10.93

Atom	x (Å)	y (Å)	z (Å)
H1	-1.719	0.430	-0.137
O2	-2.359	-0.300	-0.092
O3	0.193	0.952	0.002
H4	-2.753	-0.206	0.784
C5	0.640	-0.172	-0.002
O6	1.939	-0.464	0.010
H7	0.026	-1.080	-0.016
H8	2.421	0.383	0.018

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9721	1.9865	1.5238	2.4384	3.7683	2.3099	4.1424
O2	0.9721		2.8442	0.9647	3.0039	4.3028	2.5103	4.8297
O3	1.9865	2.8442		3.2604	1.2092	2.2476	2.0381	2.2989
H4	1.5238	0.9647	3.2604		3.4832	4.7621	3.0203	5.2628
C5	2.4384	3.0039	1.2092	3.4832		1.3311	1.0965	1.8647
O6	3.7683	4.3028	2.2476	4.7621	1.3311		2.0103	0.9744
H7	2.3099	2.5103	2.0381	3.0203	1.0965	2.0103		2.8066
H8	4.1424	4.8297	2.2989	5.2628	1.8647	0.9744	2.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.768	H1	O3	C5	96.423
O2	H1	O3	145.907	O3	C5	O6	124.385
O3	C5	H7	124.172	C5	O6	H8	106.946
O6	C5	H7	111.443

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.425
2	O	-0.835
3	O	-0.447
4	H	0.396
5	C	0.361
6	O	-0.529
7	H	0.201
8	H	0.427

	x	y	z	Total
	1.995	0.444	1.460	2.511
CHELPG
AIM
ESP

	x	y	z
x	4.462	-0.072	-0.204
y	-0.072	3.409	0.019
z	-0.204	0.019	2.100

<r²>	120.184
(<r²>)^1/2	10.963

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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