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	hartrees
Energy at 0K	-264.674512
Energy at 298.15K	-264.667657
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3407	25.23
2	A	3441	3321	12.78
3	A	3373	3255	95.63
4	A	3159	3048	9.01
5	A	1717	1657	41.88
6	A	1702	1642	222.63
7	A	1377	1329	10.30
8	A	1345	1298	9.23
9	A	1151	1110	8.54
10	A	1092	1053	184.93
11	A	713	688	436.40
12	A	705	680	186.48
13	A	615	594	132.49
14	A	348	336	98.79
15	A	310	299	110.56
16	A	234	226	0.21
17	A	167	161	29.71
18	A	151	145	11.22

Atom	x (Å)	y (Å)	z (Å)
H1	-1.683	0.506	-0.145
O2	-2.226	-0.334	-0.094
O3	0.176	1.030	0.009
H4	-2.576	-0.350	0.838
C5	0.560	-0.141	-0.014
O6	1.869	-0.521	0.010
H7	-0.111	-0.995	-0.058
H8	2.453	0.290	0.042

	H1	O2	O3	H4	C5	O6	H7	H8
H1		1.0013	1.9376	1.5796	2.3387	3.7012	2.1758	4.1458
O2	1.0013		2.7636	0.9955	2.7938	4.1003	2.2160	4.7217
O3	1.9376	2.7636		3.1875	1.2321	2.2963	2.0464	2.3942
H4	1.5796	0.9955	3.1875		3.2563	4.5244	2.7007	5.1310
C5	2.3387	2.7938	1.2321	3.2563		1.3632	1.0877	1.9416
O6	3.7012	4.1003	2.2963	4.5244	1.3632		2.0370	1.0002
H7	2.1758	2.2160	2.0464	2.7007	1.0877	2.0370		2.8696
H8	4.1458	4.7217	2.3942	5.1310	1.9416	1.0002	2.8696

Number	Element	Mulliken
1	H	0.342
2	O	-0.662
3	O	-0.479
4	H	0.318
5	C	0.404
6	O	-0.528
7	H	0.239
8	H	0.365

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

using model chemistry: B3LYPultrafine_cp/3-21G

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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	x	y	z	Total
	1.664	0.655	1.583	2.388
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp/3-21G

States and conformations

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