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	hartrees
Energy at 0K	-264.908442
Energy at 298.15K	-264.912192
Nuclear repulsion energy	71.612373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4232	3851	145.89
2	A	4107	3737	3.31
3	A	4104	3735	228.92
4	A	3263	2969	19.95
5	A	1971	1794	498.87
6	A	1758	1600	124.58
7	A	1539	1401	11.35
8	A	1427	1298	28.63
9	A	1269	1154	305.72
10	A	1205	1096	0.12
11	A	702	639	64.91
12	A	700	637	182.84
13	A	441	402	100.78
14	A	326	297	154.63
15	A	138	125	7.12
16	A	64	58	35.40
17	A	52	47	112.51
18	A	50	45	20.04

Atom	x (Å)	y (Å)	z (Å)
H1	-1.875	0.402	-0.000
O2	-2.507	-0.299	-0.001
O3	0.232	0.870	-0.000
H4	-3.357	0.100	0.003
C5	0.741	-0.195	0.000
O6	2.038	-0.400	-0.000
H7	0.193	-1.129	0.001
H8	2.490	0.431	-0.001

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9438	2.1585	1.5121	2.6829	3.9940	2.5735	4.3652
O2	0.9438		2.9781	0.9392	3.2493	4.5457	2.8250	5.0501
O3	2.1585	2.9781		3.6704	1.1798	2.2074	1.9997	2.3003
H4	1.5121	0.9392	3.6704		4.1081	5.4176	3.7571	5.8562
C5	2.6829	3.2493	1.1798	4.1081		1.3131	1.0832	1.8579
O6	3.9940	4.5457	2.2074	5.4176	1.3131		1.9833	0.9461
H7	2.5735	2.8250	1.9997	3.7571	1.0832	1.9833		2.7767
H8	4.3652	5.0501	2.3003	5.8562	1.8579	0.9461	2.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.839	H1	O3	C5	103.011
O2	H1	O3	144.554	O3	C5	O6	124.531
O3	C5	H7	124.112	C5	O6	H8	109.574
O6	C5	H7	111.357

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

using model chemistry: HF_cp_opt/6-311+G(3df,2pd)

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	0.000
2	O	0.000
3	O	-0.748
4	H	0.000
5	C	1.001
6	O	-0.467
7	H	0.060
8	H	0.155

	x	y	z	Total
	1.185	0.625	0.007	1.339
CHELPG
AIM
ESP

	x	y	z
x	3.174	-0.246	0.004
y	-0.246	3.273	-0.007
z	0.004	-0.007	2.086

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/6-311+G(3df,2pd)

States and conformations

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