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	hartrees
Energy at 0K	-266.156489
Energy at 298.15K	-266.160586
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.826962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3692	60.83
2	A	3637	3495	33.00
3	A	3606	3466	150.60
4	A	3194	3070	4.30
5	A	1673	1608	216.75
6	A	1579	1517	291.05
7	A	1391	1337	9.68
8	A	1286	1236	11.08
9	A	1079	1037	270.61
10	A	1059	1018	17.93
11	A	686	659	266.15
12	A	598	575	55.22
13	A	515	495	182.55
14	A	420	404	275.54
15	A	192	185	3.27
16	A	114	109	220.92
17	A	92	88	0.01
18	A	91	88	33.44

Atom	x (Å)	y (Å)	z (Å)
H1	-1.761	0.492	0.000
O2	-2.295	-0.333	-0.000
O3	0.156	0.969	-0.000
H4	-3.251	-0.147	0.000
C5	0.630	-0.179	0.000
O6	1.973	-0.453	-0.000
H7	0.041	-1.100	0.000
H8	2.519	0.368	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9830	1.9756	1.6207	2.4834	3.8514	2.4047	4.2816
O2	0.9830		2.7752	0.9741	2.9284	4.2688	2.4582	4.8641
O3	1.9756	2.7752		3.5847	1.2421	2.3065	2.0718	2.4378
H4	1.6207	0.9741	3.5847		3.8805	5.2322	3.4270	5.7923
C5	2.4834	2.9284	1.2421	3.8805		1.3703	1.0925	1.9667
O6	3.8514	4.2688	2.3065	5.2322	1.3703		2.0370	0.9857
H7	2.4047	2.4582	2.0718	3.4270	1.0925	2.0370		2.8798
H8	4.2816	4.8641	2.4378	5.7923	1.9667	0.9857	2.8798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	111.817	H1	O3	C5	98.454
O2	H1	O3	136.831	O3	C5	O6	123.911
O3	C5	H7	124.981	C5	O6	H8	112.149
O6	C5	H7	111.108

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

using model chemistry: B3LYP/LANL2DZ

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	0.390
2	O	-0.758
3	O	-0.305
4	H	0.354
5	C	0.079
6	O	-0.412
7	H	0.268
8	H	0.384

	x	y	z	Total
	0.585	1.068	0.001	1.218
CHELPG
AIM
ESP

	x	y	z
x	4.912	-0.246	-0.000
y	-0.246	3.449	0.000
z	-0.000	0.000	1.438

<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/LANL2DZ

States and conformations

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