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	hartrees
Energy at 0K	-265.884615
Energy at 298.15K	-265.888511
Nuclear repulsion energy	69.491486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3666	47.16
2	A	3538	3488	95.28
3	A	3534	3483	120.00
4	A	3033	2990	21.97
5	A	1774	1749	278.44
6	A	1705	1680	96.33
7	A	1371	1351	3.10
8	A	1299	1281	9.03
9	A	1121	1105	203.81
10	A	1024	1010	5.03
11	A	719	709	145.64
12	A	613	605	40.71
13	A	530	522	206.94
14	A	330	325	129.22
15	A	168	165	6.04
16	A	105	104	102.57
17	A	76	75	19.20
18	A	57	56	14.82

Atom	x (Å)	y (Å)	z (Å)
H1	-1.748	0.356	-0.061
O2	-2.469	-0.313	-0.074
O3	0.183	0.906	-0.007
H4	-3.147	0.081	0.507
C5	0.708	-0.196	0.026
O6	2.039	-0.416	0.002
H7	0.163	-1.158	0.080
H8	2.459	0.477	-0.049

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9839	2.0090	1.5348	2.5192	3.8660	2.4424	4.2093
O2	0.9839		2.9202	0.9757	3.1812	4.5106	2.7688	4.9916
O3	2.0090	2.9202		3.4696	1.2212	2.2787	2.0661	2.3165
H4	1.5348	0.9757	3.4696		3.8950	5.2347	3.5599	5.6478
C5	2.5192	3.1812	1.2212	3.8950		1.3495	1.1071	1.8774
O6	3.8660	4.5106	2.2787	5.2347	1.3495		2.0195	0.9876
H7	2.4424	2.7688	2.0661	3.5599	1.1071	2.0195		2.8218
H8	4.2093	4.9916	2.3165	5.6478	1.8774	0.9876	2.8218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.108	H1	O3	C5	99.609
O2	H1	O3	153.018	O3	C5	O6	124.781
O3	C5	H7	125.022	C5	O6	H8	105.855
O6	C5	H7	110.197

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

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	0.000
2	O	0.000
3	O	-0.380
4	H	0.000
5	C	0.301
6	O	-0.476
7	H	0.155
8	H	0.401

	x	y	z	Total
	1.886	0.975	1.005	2.349
CHELPG
AIM
ESP

	x	y	z
x	3.183	-0.117	0.025
y	-0.117	3.049	0.022
z	0.025	0.022	1.347

<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_cp_opt/6-31G*

States and conformations

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