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	hartrees
Energy at 0K	-265.932356
Energy at 298.15K	-265.936161
Counterpoise corrected energy	-265.931711
CP Energy at 298.15K	-265.935506
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.379970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3809	3766	91.68
17	A	3609	3568	31.77
16	A	3586	3545	276.95
15	A	3037	3003	12.14
14	A	1739	1719	349.52
13	A	1583	1565	132.63
12	A	1353	1338	3.21
11	A	1271	1257	21.25
10	A	1110	1098	227.95
9	A	1015	1003	7.09
8	A	693	685	153.12
7	A	610	603	48.25
6	A	503	497	109.48
5	A	361	357	199.82
4	A	173	171	7.25
3	A	75	75	61.68
2	A	57	56	24.08
1	A	46	46	96.38

Atom	x (Å)	y (Å)	z (Å)
H1	-1.749	0.396	-0.012
O2	-2.417	-0.322	-0.028
O3	0.163	0.898	-0.001
H4	-3.270	0.104	0.157
C5	0.698	-0.202	0.015
O6	2.032	-0.402	-0.002
H7	0.157	-1.166	0.045
H8	2.456	0.485	-0.030

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9816	1.9762	1.5584	2.5192	3.8639	2.4646	4.2059
O2	0.9816		2.8543	0.9714	3.1183	4.4501	2.7099	4.9401
O3	1.9762	2.8543		3.5270	1.2239	2.2770	2.0646	2.3307
H4	1.5584	0.9714	3.5270		3.9828	5.3286	3.6566	5.7422
C5	2.5192	3.1183	1.2239	3.9828		1.3486	1.1059	1.8881
O6	3.8639	4.4501	2.2770	5.3286	1.3486		2.0253	0.9839
H7	2.4646	2.7099	2.0646	3.6566	1.1059	2.0253		2.8319
H8	4.2059	4.9401	2.3307	5.7422	1.8881	0.9839	2.8319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.872	H1	O3	C5	101.241
O2	H1	O3	147.662	O3	C5	O6	124.464
O3	C5	H7	124.721	C5	O6	H8	107.052
O6	C5	H7	110.816

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

using model chemistry: PBEPBE/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	0.371
2	O	-0.747
3	O	-0.427
4	H	0.357
5	C	0.247
6	O	-0.343
7	H	0.184
8	H	0.356

	x	y	z	Total
	1.440	1.065	0.364	1.828
CHELPG
AIM
ESP

	x	y	z
x	5.860	-0.294	-0.031
y	-0.294	4.507	-0.040
z	-0.031	-0.040	3.109

<r²>	127.769
(<r²>)^1/2	11.303

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

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

States and conformations

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