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	hartrees
Energy at 0K	-266.029957
Energy at 298.15K	-266.033811
Counterpoise corrected energy	-266.029850
CP Energy at 298.15K	-266.034545
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.161372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3751	79.55
2	A	3591	3568	37.11
3	A	3556	3533	337.36
4	A	2994	2974	15.96
5	A	1731	1719	351.00
6	A	1605	1595	91.60
7	A	1350	1342	3.01
8	A	1273	1264	13.88
9	A	1099	1092	232.92
10	A	1016	1009	4.93
11	A	684	679	127.26
12	A	615	611	42.69
13	A	515	512	90.41
14	A	351	349	137.34
15	A	162	161	9.71
16	A	98	97	108.09
17	A	62	61	1.49
18	A	49	48	14.06

Atom	x (Å)	y (Å)	z (Å)
H1	-1.744	0.346	-0.019
O2	-2.474	-0.307	-0.051
O3	0.154	0.857	-0.005
H4	-3.242	0.161	0.310
C5	0.727	-0.214	0.023
O6	2.064	-0.369	-0.002
H7	0.224	-1.196	0.073
H8	2.457	0.528	-0.047

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9793	1.9655	1.5447	2.5340	3.8747	2.5022	4.2052
O2	0.9793		2.8738	0.9690	3.2026	4.5382	2.8433	5.0007
O3	1.9655	2.8738		3.4806	1.2148	2.2697	2.0554	2.3269
H4	1.5447	0.9690	3.4806		3.9967	5.3414	3.7298	5.7219
C5	2.5340	3.2026	1.2148	3.9967		1.3463	1.1042	1.8840
O6	3.8747	4.5382	2.2697	5.3414	1.3463		2.0183	0.9807
H7	2.5022	2.8433	2.0554	3.7298	1.1042	2.0183		2.8235
H8	4.2052	5.0007	2.3269	5.7219	1.8840	0.9807	2.8235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.906	H1	O3	C5	103.098
O2	H1	O3	153.204	O3	C5	O6	124.721
O3	C5	H7	124.765	C5	O6	H8	107.067
O6	C5	H7	110.514

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.246
2	O	-0.398
3	O	-0.444
4	H	0.147
5	C	0.063
6	O	-0.232
7	H	0.445
8	H	0.174

	x	y	z	Total
	1.836	0.780	0.592	2.081
CHELPG
AIM
ESP

	x	y	z
x	6.565	-0.237	-0.049
y	-0.237	5.130	-0.048
z	-0.049	-0.048	3.898

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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