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	hartrees
Energy at 0K	-264.406036
Energy at 298.15K	-264.410843
Counterpoise corrected energy	-264.392097
CP Energy at 298.15K	-264.396020
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	118.286551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3407	3376	21.79
17	A	3297	3267	2.86
16	A	3206	3176	122.79
15	A	3043	3016	20.68
14	A	1684	1668	40.34
13	A	1636	1621	181.03
12	A	1318	1306	6.63
11	A	1296	1284	14.90
10	A	1121	1110	14.29
9	A	1048	1038	147.96
8	A	759	752	456.55
7	A	706	700	160.14
6	A	591	585	102.72
5	A	352	349	92.27
4	A	342	339	100.38
3	A	237	234	0.23
2	A	171	169	30.42
1	A	153	152	9.06

Atom	x (Å)	y (Å)	z (Å)
H1	-1.648	0.504	-0.142
O2	-2.213	-0.340	-0.096
O3	0.172	1.051	0.010
H4	-2.486	-0.378	0.873
C5	0.547	-0.136	-0.017
O6	1.861	-0.538	0.010
H7	-0.149	-0.986	-0.070
H8	2.442	0.292	0.050

	H1	O2	O3	H4	C5	O6	H7	H8
H1		1.0168	1.9074	1.5839	2.2906	3.6634	2.1145	4.1002
O2	1.0168		2.7641	1.0073	2.7695	4.0802	2.1629	4.7003
O3	1.9074	2.7641		3.1395	1.2457	2.3182	2.0637	2.3934
H4	1.5839	1.0073	3.1395		3.1710	4.4346	2.5923	5.0412
C5	2.2906	2.7695	1.2457	3.1710		1.3734	1.0997	1.9434
O6	3.6634	4.0802	2.3182	4.4346	1.3734		2.0607	1.0137
H7	2.1145	2.1629	2.0637	2.5923	1.0997	2.0607		2.8914
H8	4.1002	4.7003	2.3934	5.0412	1.9434	1.0137	2.8914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	102.983	H1	O3	C5	90.684
O2	H1	O3	139.923	O3	C5	O6	124.464
O3	C5	H7	123.138	C5	O6	H8	108.061
O6	C5	H7	112.397

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

using model chemistry: PBEPBE/3-21G

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	0.330
2	O	-0.638
3	O	-0.444
4	H	0.312
5	C	0.325
6	O	-0.483
7	H	0.240
8	H	0.357

	x	y	z	Total
	1.840	0.629	1.597	2.517
CHELPG
AIM
ESP

	x	y	z
x	4.638	0.009	-0.254
y	0.009	3.107	-0.024
z	-0.254	-0.024	1.716

<r²>	112.666
(<r²>)^1/2	10.614

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

using model chemistry: PBEPBE/3-21G

States and conformations

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