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	hartrees
Energy at 0K	-265.932362
Energy at 298.15K	-265.936125
Counterpoise corrected energy	-265.931711
CP Energy at 298.15K	-265.935489
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.364270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3765	91.56
2	A	3606	3565	31.81
3	A	3583	3542	280.58
4	A	3037	3003	12.23
5	A	1739	1719	348.96
6	A	1583	1565	135.65
7	A	1354	1338	3.22
8	A	1271	1257	21.05
9	A	1110	1098	228.94
10	A	1015	1003	7.05
11	A	694	686	153.08
12	A	610	603	49.62
13	A	500	494	97.06
14	A	364	359	208.11
15	A	174	172	6.91
16	A	78	77	29.83
17	A	54	54	20.87
18	A	25	25	133.02

Atom	x (Å)	y (Å)	z (Å)
H1	-1.748	0.394	-0.004
O2	-2.419	-0.323	-0.011
O3	0.161	0.896	-0.001
H4	-3.281	0.118	0.061
C5	0.700	-0.203	0.005
O6	2.034	-0.399	-0.001
H7	0.161	-1.169	0.016
H8	2.456	0.490	-0.010

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9817	1.9743	1.5587	2.5200	3.8647	2.4679	4.2054
O2	0.9817		2.8533	0.9713	3.1210	4.4536	2.7155	4.9421
O3	1.9743	2.8533		3.5294	1.2239	2.2769	2.0649	2.3305
H4	1.5587	0.9713	3.5294		3.9943	5.3408	3.6756	5.7495
C5	2.5200	3.1210	1.2239	3.9943		1.3486	1.1059	1.8880
O6	3.8647	4.4536	2.2769	5.3408	1.3486		2.0251	0.9839
H7	2.4679	2.7155	2.0649	3.6756	1.1059	2.0251		2.8317
H8	4.2054	4.9421	2.3305	5.7495	1.8880	0.9839	2.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.901	H1	O3	C5	101.396
O2	H1	O3	147.800	O3	C5	O6	124.458
O3	C5	H7	124.744	C5	O6	H8	107.043
O6	C5	H7	110.798

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

using model chemistry: PBEPBEultrafine/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	-0.748
3	O	-0.427
4	H	0.358
5	C	0.248
6	O	-0.343
7	H	0.184
8	H	0.356

	x	y	z	Total
	1.432	1.095	0.141	1.808
CHELPG
AIM
ESP

	x	y	z
x	5.857	-0.292	-0.011
y	-0.292	4.503	-0.015
z	-0.011	-0.015	3.106

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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