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	hartrees
Energy at 0K	-266.127666
Energy at 298.15K	-266.131741
HF Energy	-265.836626
Nuclear repulsion energy	117.598412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3907	3748	83.60
2	A	3750	3598	101.34
3	A	3742	3590	120.79
4	A	3123	2997	13.39
5	A	1783	1710	338.38
6	A	1668	1601	62.42
7	A	1410	1353	4.01
8	A	1328	1274	13.84
9	A	1149	1102	240.30
10	A	1086	1042	2.43
11	A	699	670	141.46
12	A	641	615	32.95
13	A	544	521	251.31
14	A	295	283	88.70
15	A	171	164	52.64
16	A	153	147	46.34
17	A	90	86	8.10
18	A	81	78	29.76

Atom	x (Å)	y (Å)	z (Å)
H1	-1.834	0.434	-0.123
O2	-2.456	-0.300	-0.081
O3	0.220	0.931	-0.003
H4	-3.007	-0.117	0.681
C5	0.693	-0.177	0.002
O6	2.000	-0.450	0.012
H7	0.101	-1.095	-0.005
H8	2.478	0.390	0.013

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9630	2.1161	1.5249	2.6030	3.9367	2.4692	4.3150
O2	0.9630		2.9460	0.9579	3.1526	4.4591	2.6791	4.9835
O3	2.1161	2.9460		3.4606	1.2044	2.2528	2.0287	2.3227
H4	1.5249	0.9579	3.4606		3.7623	5.0620	3.3299	5.5493
C5	2.6030	3.1526	1.2044	3.7623		1.3348	1.0922	1.8734
O6	3.9367	4.4591	2.2528	5.0620	1.3348		2.0049	0.9674
H7	2.4692	2.6791	2.0287	3.3299	1.0922	2.0049		2.8031
H8	4.3150	4.9835	2.3227	5.5493	1.8734	0.9674	2.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.086	H1	O3	C5	99.566
O2	H1	O3	143.425	O3	C5	O6	124.969
O3	C5	H7	124.031	C5	O6	H8	107.861
O6	C5	H7	110.999

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

using model chemistry: B2PLYP/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	0.261
2	O	-0.495
3	O	-0.368
4	H	0.227
5	C	0.314
6	O	-0.279
7	H	0.103
8	H	0.236

	x	y	z
x	5.173	-0.158	-0.163
y	-0.158	4.101	0.006
z	-0.163	0.006	2.826

<r²>	124.470
(<r²>)^1/2	11.157

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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