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	hartrees
Energy at 0K	-265.806903
Energy at 298.15K	-265.810782
HF Energy	-264.904930
Counterpoise corrected energy	-265.805789
CP Energy at 298.15K	-265.809551
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.842898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3963	3765	124.02
17	A	3785	3596	16.52
16	A	3781	3592	258.98
15	A	3149	2991	9.37
14	A	1790	1700	323.12
13	A	1641	1559	124.13
12	A	1419	1348	2.94
11	A	1319	1253	29.25
10	A	1152	1095	264.37
9	A	1078	1025	3.37
8	A	692	657	143.17
7	A	638	606	50.83
6	A	496	472	67.18
5	A	354	336	173.77
4	A	173	165	6.62
3	A	81	77	33.41
2	A	75	72	19.13
1	A	46	44	104.15

Atom	x (Å)	y (Å)	z (Å)
H1	1.750	0.409	0.000
O2	2.370	-0.330	-0.000
O3	-0.188	0.925	-0.000
H4	3.239	0.073	0.000
C5	-0.673	-0.181	0.000
O6	-1.984	-0.434	0.000
H7	-0.096	-1.108	0.000
H8	-2.435	0.423	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9652	2.0056	1.5269	2.4935	3.8283	2.3899	4.1850
O2	0.9652		2.8499	0.9575	3.0467	4.3560	2.5867	4.8642
O3	2.0056	2.8499		3.5319	1.2077	2.2521	2.0352	2.3021
H4	1.5269	0.9575	3.5319		3.9200	5.2480	3.5384	5.6851
C5	2.4935	3.0467	1.2077	3.9200		1.3358	1.0914	1.8633
O6	3.8283	4.3560	2.2521	5.2480	1.3358		2.0048	0.9684
H7	2.3899	2.5867	2.0352	3.5384	1.0914	2.0048		2.7956
H8	4.1850	4.8642	2.3021	5.6851	1.8633	0.9684	2.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.150	H1	O3	C5	98.746
O2	H1	O3	144.905	O3	C5	O6	124.535
O3	C5	H7	124.489	C5	O6	H8	106.844
O6	C5	H7	110.976

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

using model chemistry: MP2/6-311+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	0.223
2	O	-0.349
3	O	-0.763
4	H	0.123
5	C	1.016
6	O	-0.529
7	H	0.095
8	H	0.185

	x	y	z	Total
	-1.104	0.560	0.000	1.238
CHELPG
AIM
ESP

	x	y	z
x	5.503	-0.000	-0.462
y	-0.000	3.398	0.000
z	-0.462	0.000	4.739

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/6-311+G(3df,2pd)

States and conformations

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