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	hartrees
Energy at 0K	-264.678470
Energy at 298.15K	-264.682167
Nuclear repulsion energy	68.951724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3406	35.21
2	A	3450	3329	17.17
3	A	3377	3259	152.66
4	A	3109	3000	33.74
5	A	1751	1689	282.93
6	A	1725	1665	43.55
7	A	1425	1375	3.13
8	A	1338	1291	8.47
9	A	1081	1043	219.83
10	A	1081	1043	6.41
11	A	697	673	208.80
12	A	618	596	59.57
13	A	518	500	176.93
14	A	332	320	129.83
15	A	150	144	4.90
16	A	68	65	106.05
17	A	40	39	0.50
18	A	31	30	5.20

Atom	x (Å)	y (Å)	z (Å)
H1	-1.855	-0.081	-0.000
O2	-2.815	0.202	0.000
O3	0.070	-0.522	-0.000
H4	-3.319	-0.656	0.000
C5	0.939	0.340	-0.000
O6	2.284	0.092	0.000
H7	0.785	1.420	-0.000
H8	2.440	-0.896	0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		1.0008	1.9747	1.5730	2.8252	4.1421	3.0363	4.3716
O2	1.0008		2.9743	0.9955	3.7562	5.0996	3.7998	5.3684
O3	1.9747	2.9743		3.3913	1.2241	2.2976	2.0700	2.3995
H4	1.5730	0.9955	3.3913		4.3726	5.6522	4.5988	5.7640
C5	2.8252	3.7562	1.2241	4.3726		1.3674	1.0916	1.9440
O6	4.1421	5.0996	2.2976	5.6522	1.3674		2.0029	0.9998
H7	3.0363	3.7998	2.0700	4.5988	1.0916	2.0029		2.8467
H8	4.3716	5.3684	2.3995	5.7640	1.9440	0.9998	2.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.993	H1	O3	C5	122.305
O2	H1	O3	176.500	O3	C5	O6	124.804
O3	C5	H7	126.639	C5	O6	H8	109.435
O6	C5	H7	108.557

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

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	-0.452
4	H	0.000
5	C	0.409
6	O	-0.533
7	H	0.209
8	H	0.367

	x	y	z	Total
	3.164	-1.833	0.000	3.657
CHELPG
AIM
ESP

	x	y	z
x	2.779	-0.098	0.045
y	-0.098	2.605	0.045
z	0.045	0.045	0.877

<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_opt/3-21G

States and conformations

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