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	hartrees
Energy at 0K	-264.676934
Energy at 298.15K	-264.680620
Nuclear repulsion energy	68.718128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3435	5.59
2	A	3457	3336	10.25
3	A	3410	3290	47.88
4	A	3117	3008	8.77
5	A	1768	1706	190.22
6	A	1698	1639	75.63
7	A	1426	1376	10.80
8	A	1305	1260	8.92
9	A	1087	1049	9.45
10	A	1047	1010	232.00
11	A	681	657	211.20
12	A	606	585	44.73
13	A	416	402	180.01
14	A	309	298	152.26
15	A	139	134	7.78
16	A	85	82	78.26
17	A	84	81	1.00
18	A	44	42	82.20

Atom	x (Å)	y (Å)	z (Å)
H1	1.774	0.456	-0.053
O2	2.346	-0.361	-0.053
O3	-0.236	0.965	0.006
H4	3.220	-0.066	0.319
H5	-0.963	1.648	-0.045
C6	-0.808	-0.299	0.025
O7	-2.008	-0.506	-0.009
H8	0.003	-1.028	0.074

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9978	2.0738	1.5820	2.9850	2.6911	3.9027	2.3143
O2	0.9978		2.9034	0.9942	3.8715	3.1560	4.3572	2.4401
O3	2.0738	2.9034		3.6200	0.9991	1.3879	2.3036	2.0087
H4	1.5820	0.9942	3.6200		4.5353	4.0456	5.2571	3.3672
H5	2.9850	3.8715	0.9991	4.5353		1.9550	2.3951	2.8480
C6	2.6911	3.1560	1.3879	4.0456	1.9550		1.2184	1.0914
O7	3.9027	4.3572	2.3036	5.2571	2.3951	1.2184		2.0792
H8	2.3143	2.4401	2.0087	3.3672	2.8480	1.0914	2.0792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.153	H1	O3	H5	150.647
H1	O3	C6	100.155	O2	H1	O3	139.215
O3	C6	O7	124.095	O3	C6	H8	107.628
H5	O3	C6	108.883	O7	C6	H8	128.276

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYPultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.533
4	H	0.000
5	H	0.359
6	C	0.410
7	O	-0.447
8	H	0.212

	x	y	z	Total
	1.174	2.864	0.686	3.170
CHELPG
AIM
ESP

	x	y	z
x	2.686	0.112	-0.036
y	0.112	2.754	0.034
z	-0.036	0.034	0.874

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYPultrafine_cp_opt/3-21G

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)