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	hartrees
Energy at 0K	-266.217134
Energy at 298.15K	-266.220871
Nuclear repulsion energy	69.979524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3908	3767	109.17
2	A	3731	3597	30.06
3	A	3721	3587	246.95
4	A	3118	3006	12.57
5	A	1795	1730	396.83
6	A	1618	1560	140.94
7	A	1406	1355	4.20
8	A	1309	1261	25.97
9	A	1151	1110	260.14
10	A	1062	1024	3.18
11	A	694	669	173.76
12	A	633	610	54.71
13	A	490	472	111.07
14	A	353	340	209.81
15	A	164	158	6.99
16	A	72	70	23.26
17	A	47	46	21.71
18	A	25	24	149.34

Atom	x (Å)	y (Å)	z (Å)
H1	1.787	0.392	0.000
O2	2.457	-0.313	0.000
O3	-0.175	0.877	-0.000
H4	3.316	0.123	0.000
C5	-0.719	-0.207	-0.000
O6	-2.047	-0.388	-0.000
H7	-0.191	-1.169	0.000
H8	-2.473	0.488	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9716	2.0220	1.5525	2.5769	3.9128	2.5197	4.2611
O2	0.9716		2.8886	0.9638	3.1772	4.5040	2.7825	4.9938
O3	2.0220	2.8886		3.5725	1.2133	2.2593	2.0461	2.3300
H4	1.5525	0.9638	3.5725		4.0488	5.3875	3.7376	5.8006
C5	2.5769	3.1772	1.2133	4.0488		1.3402	1.0967	1.8865
O6	3.9128	4.5040	2.2593	5.3875	1.3402		2.0131	0.9743
H7	2.5197	2.7825	2.0461	3.7376	1.0967	2.0131		2.8195
H8	4.2611	4.9938	2.3300	5.8006	1.8865	0.9743	2.8195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.679	H1	O3	C5	102.714
O2	H1	O3	147.425	O3	C5	O6	124.378
O3	C5	H7	124.615	C5	O6	H8	108.151
O6	C5	H7	111.006

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

using model chemistry: B3LYPultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.440
4	H	0.000
5	C	0.337
6	O	-0.397
7	H	0.138
8	H	0.362

	x	y	z	Total
	-1.356	1.054	-0.000	1.718
CHELPG
AIM
ESP

	x	y	z
x	3.580	0.361	0.000
y	0.361	3.536	-0.000
z	0.000	-0.000	1.939

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31+G**

States and conformations

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