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	hartrees
Energy at 0K	-266.217132
Energy at 298.15K	-266.220970
Nuclear repulsion energy	69.978739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3765	111.07
2	A	3733	3599	32.35
3	A	3722	3589	240.75
4	A	3119	3007	12.50
5	A	1795	1730	396.13
6	A	1619	1561	141.54
7	A	1405	1355	4.18
8	A	1308	1262	26.06
9	A	1151	1110	260.14
10	A	1062	1024	3.17
11	A	693	668	173.84
12	A	633	610	54.59
13	A	489	472	111.51
14	A	356	344	210.87
15	A	164	158	6.91
16	A	89	86	147.81
17	A	58	56	24.39
18	A	49	47	21.26

Atom	x (Å)	y (Å)	z (Å)
H1	1.788	0.394	-0.001
O2	2.454	-0.313	-0.002
O3	-0.176	0.879	-0.000
H4	3.316	0.119	0.014
C5	-0.718	-0.206	0.001
O6	-2.045	-0.390	0.000
H7	-0.188	-1.166	0.003
H8	-2.473	0.485	-0.002

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9716	2.0231	1.5527	2.5760	3.9120	2.5170	4.2614
O2	0.9716		2.8883	0.9641	3.1735	4.4999	2.7762	4.9913
O3	2.0231	2.8883		3.5740	1.2133	2.2593	2.0460	2.3301
H4	1.5527	0.9641	3.5740		4.0464	5.3850	3.7318	5.8002
C5	2.5760	3.1735	1.2133	4.0464		1.3402	1.0967	1.8866
O6	3.9120	4.4999	2.2593	5.3850	1.3402		2.0131	0.9743
H7	2.5170	2.7762	2.0460	3.7318	1.0967	2.0131		2.8196
H8	4.2614	4.9913	2.3301	5.8002	1.8866	0.9743	2.8196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.676	H1	O3	C5	102.597
O2	H1	O3	147.218	O3	C5	O6	124.382
O3	C5	H7	124.610	C5	O6	H8	108.157
O6	C5	H7	111.009

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

using model chemistry: B3LYP_cp_opt/6-31+G**

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	-0.440
4	H	0.000
5	C	0.335
6	O	-0.394
7	H	0.138
8	H	0.361

	x	y	z	Total
	-1.344	1.049	0.032	1.705
CHELPG
AIM
ESP

	x	y	z
x	3.524	-0.356	0.014
y	-0.356	3.591	0.009
z	0.014	0.009	1.939

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP_cp_opt/6-31+G**

States and conformations

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