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	hartrees
Energy at 0K	-264.914638
Energy at 298.15K	-264.918352
HF Energy	-264.914638
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.249191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4205	3804	146.00
2	A	4080	3691	56.33
3	A	4075	3686	184.10
4	A	3264	2952	20.42
5	A	1965	1778	501.68
6	A	1758	1591	120.30
7	A	1537	1390	11.67
8	A	1426	1290	28.39
9	A	1266	1145	304.84
10	A	1201	1087	0.07
11	A	701	634	64.04
12	A	699	632	180.42
13	A	447	404	95.34
14	A	324	293	149.42
15	A	138	125	7.45
16	A	62	56	21.70
17	A	44	40	19.13
18	A	42	38	120.21

Atom	x (Å)	y (Å)	z (Å)
H1	-1.866	0.386	0.000
O2	-2.519	-0.296	0.000
O3	0.220	0.854	0.000
H4	-3.357	0.129	-0.000
C5	0.749	-0.202	0.000
O6	2.051	-0.384	-0.000
H7	0.219	-1.147	0.000
H8	2.488	0.456	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9448	2.1378	1.5139	2.6801	3.9917	2.5879	4.3544
O2	0.9448		2.9711	0.9401	3.2695	4.5710	2.8675	5.0635
O3	2.1378	2.9711		3.6505	1.1813	2.2101	2.0011	2.3025
H4	1.5139	0.9401	3.6505		4.1199	5.4328	3.7976	5.8548
C5	2.6801	3.2695	1.1813	4.1199		1.3146	1.0832	1.8595
O6	3.9917	4.5710	2.2101	5.4328	1.3146		1.9844	0.9469
H7	2.5879	2.8675	2.0011	3.7976	1.0832	1.9844		2.7781
H8	4.3544	5.0635	2.3025	5.8548	1.8595	0.9469	2.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.867	H1	O3	C5	103.946
O2	H1	O3	146.408	O3	C5	O6	124.535
O3	C5	H7	124.126	C5	O6	H8	109.547
O6	C5	H7	111.339

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

using model chemistry: HF/daug-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	0.424
2	O	-0.707
3	O	-0.873
4	H	0.227
5	C	0.074
6	O	-0.852
7	H	1.402
8	H	0.304

	x	y	z	Total
	1.307	0.647	-0.000	1.458
CHELPG
AIM
ESP

	x	y	z
x	4.927	-0.215	0.000
y	-0.215	4.257	0.000
z	0.000	0.000	3.209

<r²>	132.705
(<r²>)^1/2	11.520

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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