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	hartrees
Energy at 0K	-265.445426
Energy at 298.15K	-265.449180
Nuclear repulsion energy	69.729700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3897	3675	91.06
17	A	3743	3530	77.40
16	A	3683	3473	77.04
15	A	3192	3010	17.19
14	A	1826	1722	234.83
13	A	1752	1652	175.01
12	A	1446	1364	3.75
11	A	1349	1272	15.44
10	A	1169	1102	259.79
9	A	1082	1020	3.26
8	A	721	680	182.26
7	A	634	598	56.42
6	A	448	422	134.23
5	A	335	316	196.65
4	A	152	144	3.15
3	A	75	71	54.89
2	A	56	53	21.14
1	A	55	52	103.97

Atom	x (Å)	y (Å)	z (Å)
H1	-1.823	0.404	-0.000
O2	-2.463	-0.329	0.000
O3	0.222	0.933	-0.000
H4	-3.328	0.104	0.000
C5	0.707	-0.184	-0.000
O6	2.028	-0.443	0.000
H7	0.134	-1.118	-0.000
H8	2.479	0.428	0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9727	2.1122	1.5349	2.5971	3.9430	2.4790	4.3017
O2	0.9727		2.9665	0.9676	3.1728	4.4924	2.7142	4.9991
O3	2.1122	2.9665		3.6457	1.2182	2.2707	2.0527	2.3127
H4	1.5349	0.9676	3.6457		4.0453	5.3842	3.6717	5.8160
C5	2.5971	3.1728	1.2182	4.0453		1.3464	1.0948	1.8747
O6	3.9430	4.4924	2.2707	5.3842	1.3464		2.0104	0.9804
H7	2.4790	2.7142	2.0527	3.6717	1.0948	2.0104		2.8080
H8	4.3017	4.9991	2.3127	5.8160	1.8747	0.9804	2.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.569	H1	O3	C5	98.938
O2	H1	O3	145.650	O3	C5	O6	124.521
O3	C5	H7	125.022	C5	O6	H8	106.293
O6	C5	H7	110.457

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

using model chemistry: MP2_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	-0.536
4	H	0.000
5	C	0.542
6	O	-0.671
7	H	0.195
8	H	0.470

	x	y	z	Total
	1.027	0.891	0.000	1.360
CHELPG
AIM
ESP

	x	y	z
x	2.948	-0.218	0.014
y	-0.218	2.962	0.005
z	0.014	0.005	1.294

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/6-31G*

States and conformations

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