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	hartrees
Energy at 0K	-264.690943
Energy at 298.15K	-264.695705
Counterpoise corrected energy	-264.678470
CP Energy at 298.15K	-264.682179
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	118.704982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3532	3408	25.13
17	A	3442	3321	12.79
16	A	3373	3255	96.33
15	A	3160	3049	9.00
14	A	1717	1656	42.43
13	A	1702	1642	222.00
12	A	1377	1329	10.25
11	A	1345	1298	9.22
10	A	1151	1110	8.54
9	A	1092	1054	184.78
8	A	712	687	433.45
7	A	703	678	186.61
6	A	615	593	134.55
5	A	348	336	100.18
4	A	309	298	110.38
3	A	234	225	0.23
2	A	167	161	30.23
1	A	150	145	10.46

Atom	x (Å)	y (Å)	z (Å)
H1	-1.683	0.506	-0.144
O2	-2.226	-0.334	-0.094
O3	0.176	1.029	0.009
H4	-2.577	-0.351	0.837
C5	0.561	-0.141	-0.014
O6	1.869	-0.521	0.011
H7	-0.110	-0.996	-0.058
H8	2.453	0.291	0.043

	H1	O2	O3	H4	C5	O6	H7	H8
H1		1.0013	1.9368	1.5797	2.3384	3.7010	2.1762	4.1453
O2	1.0013		2.7633	0.9955	2.7942	4.1009	2.2170	4.7220
O3	1.9368	2.7633		3.1882	1.2321	2.2963	2.0464	2.3940
H4	1.5797	0.9955	3.1882		3.2573	4.5255	2.7018	5.1319
C5	2.3384	2.7942	1.2321	3.2573		1.3632	1.0876	1.9415
O6	3.7010	4.1009	2.2963	4.5255	1.3632		2.0370	1.0002
H7	2.1762	2.2170	2.0464	2.7018	1.0876	2.0370		2.8696
H8	4.1453	4.7220	2.3940	5.1319	1.9415	1.0002	2.8696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.575	H1	O3	C5	92.391
O2	H1	O3	137.991	O3	C5	O6	124.372
O3	C5	H7	123.683	C5	O6	H8	109.510
O6	C5	H7	111.945

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

using model chemistry: B3LYP/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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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

	x	y	z	Total
	1.666	0.653	1.586	2.391
CHELPG
AIM
ESP

	x	y	z
x	4.188	0.011	-0.292
y	0.011	2.996	-0.023
z	-0.292	-0.023	1.613

<r²>	113.353
(<r²>)^1/2	10.647

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

using model chemistry: B3LYP/3-21G

States and conformations

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