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	hartrees
Energy at 0K	-265.805789
Energy at 298.15K	-265.809551
Nuclear repulsion energy	70.288305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3968	3770	122.49
17	A	3797	3608	120.80
16	A	3783	3594	118.78
15	A	3147	2990	9.84
14	A	1791	1701	323.26
13	A	1638	1556	124.15
12	A	1420	1349	2.82
11	A	1318	1252	28.71
10	A	1151	1093	266.82
9	A	1078	1024	3.48
8	A	691	657	142.45
7	A	637	605	51.01
6	A	460	437	69.88
5	A	337	320	169.84
4	A	160	152	6.06
3	A	74	71	19.73
2	A	72	69	14.54
1	A	31	29	126.89

Atom	x (Å)	y (Å)	z (Å)
H1	-1.790	0.424	0.000
O2	-2.392	-0.329	-0.000
O3	0.208	0.933	0.000
H4	-3.270	0.054	0.001
C5	0.680	-0.178	0.000
O6	1.989	-0.445	-0.000
H7	0.095	-1.099	0.001
H8	2.449	0.408	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9643	2.0616	1.5251	2.5424	3.8782	2.4237	4.2392
O2	0.9643		2.8902	0.9573	3.0760	4.3833	2.6038	4.8971
O3	2.0616	2.8902		3.5868	1.2072	2.2524	2.0356	2.3022
H4	1.5251	0.9573	3.5868		3.9564	5.2827	3.5567	5.7296
C5	2.5424	3.0760	1.2072	3.9564		1.3364	1.0915	1.8634
O6	3.8782	4.3833	2.2524	5.2827	1.3364		2.0044	0.9683
H7	2.4237	2.6038	2.0356	3.5567	1.0915	2.0044		2.7951
H8	4.2392	4.8971	2.3022	5.7296	1.8634	0.9683	2.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.057	H1	O3	C5	98.735
O2	H1	O3	142.936	O3	C5	O6	124.550
O3	C5	H7	124.560	C5	O6	H8	106.818
O6	C5	H7	110.891

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

using model chemistry: MP2_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	-0.741
4	H	0.000
5	C	0.985
6	O	-0.499
7	H	0.071
8	H	0.183

	x	y	z	Total
	0.995	0.534	0.002	1.129
CHELPG
AIM
ESP

	x	y	z
x	3.755	-0.352	0.012
y	-0.352	3.751	0.003
z	0.012	0.003	2.304

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/6-311+G(3df,2pd)

States and conformations

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