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	hartrees
Energy at 0K	-265.517618
Energy at 298.15K	-265.521440
HF Energy	-264.811648
Counterpoise corrected energy	-265.515913
CP Energy at 298.15K	-265.519705
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.894822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3984	3748	128.73
17	A	3800	3575	94.46
16	A	3783	3558	103.08
15	A	3218	3027	8.12
14	A	1782	1677	324.21
13	A	1633	1536	160.81
12	A	1433	1348	3.19
11	A	1319	1240	29.25
10	A	1153	1085	272.14
9	A	1078	1014	5.40
8	A	693	652	174.31
7	A	630	593	51.19
6	A	465	438	119.60
5	A	341	321	198.24
4	A	170	160	4.97
3	A	80	75	50.41
2	A	75	70	34.08
1	A	45	42	122.33

Atom	x (Å)	y (Å)	z (Å)
H1	-1.798	0.445	-0.009
O2	-2.379	-0.330	-0.024
O3	0.196	0.944	0.000
H4	-3.272	-0.001	0.126
C5	0.673	-0.181	0.014
O6	1.993	-0.447	-0.003
H7	0.090	-1.101	0.042
H8	2.459	0.408	-0.029

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9689	2.0551	1.5460	2.5493	3.8944	2.4404	4.2567
O2	0.9689		2.8731	0.9624	3.0567	4.3741	2.5875	4.8940
O3	2.0551	2.8731		3.5963	1.2218	2.2725	2.0481	2.3256
H4	1.5460	0.9624	3.5963		3.9507	5.2851	3.5375	5.7470
C5	2.5493	3.0567	1.2218	3.9507		1.3464	1.0903	1.8803
O6	3.8944	4.3741	2.2725	5.2851	1.3464		2.0133	0.9737
H7	2.4404	2.5875	2.0481	3.5375	1.0903	2.0133		2.8097
H8	4.2567	4.8940	2.3256	5.7470	1.8803	0.9737	2.8097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.351	H1	O3	C5	98.964
O2	H1	O3	140.940	O3	C5	O6	124.396
O3	C5	H7	124.611	C5	O6	H8	107.185
O6	C5	H7	110.993

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

using model chemistry: MP2/6-31+G**

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	0.409
2	O	-0.785
3	O	-0.603
4	H	0.374
5	C	0.562
6	O	-0.531
7	H	0.183
8	H	0.391

	x	y	z	Total
	0.819	0.664	0.326	1.104
CHELPG
AIM
ESP

	x	y	z
x	5.170	0.009	-0.311
y	0.009	2.860	0.061
z	-0.311	0.061	4.237

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/6-31+G**

States and conformations

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