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	hartrees
Energy at 0K	-266.026526
Energy at 298.15K	-266.029917
Nuclear repulsion energy	69.568989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3747	91.86
2	A	3666	3630	46.82
3	A	3595	3559	49.04
4	A	2986	2956	14.02
5	A	1761	1744	326.16
6	A	1591	1576	83.86
7	A	1352	1338	6.03
8	A	1237	1225	2.02
9	A	1061	1050	247.91
10	A	1009	999	4.57
11	A	657	650	123.97
12	A	603	597	32.15
13	A	344	340	93.23
14	A	234	231	100.09
15	A	118	117	6.21
16	A	80	79	90.85
17	A	49	49	2.16
18	A	47	46	35.40

Atom	x (Å)	y (Å)	z (Å)
H1	1.901	0.468	-0.008
O2	2.451	-0.332	-0.069
O3	-0.247	0.909	0.010
H4	3.283	-0.097	0.369
H5	-0.950	1.588	-0.064
C6	-0.871	-0.304	0.035
O7	-2.067	-0.456	-0.019
H8	-0.110	-1.101	0.112

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9730	2.1925	1.5402	3.0634	2.8775	4.0736	2.5528
O2	0.9730		2.9707	0.9696	3.9055	3.3236	4.5194	2.6793
O3	2.1925	2.9707		3.6880	0.9800	1.3648	2.2756	2.0175
H4	1.5402	0.9696	3.6880		4.5767	4.1725	5.3756	3.5472
H5	3.0634	3.9055	0.9800	4.5767		1.8959	2.3296	2.8224
C6	2.8775	3.3236	1.3648	4.1725	1.8959		1.2065	1.1049
O7	4.0736	4.5194	2.2756	5.3756	2.3296	1.2065		2.0646
H8	2.5528	2.6793	2.0175	3.5472	2.8224	1.1049	2.0646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.900	H1	O3	H5	147.327
H1	O3	C6	105.614	O2	H1	O3	136.042
O3	C6	O7	124.390	O3	C6	H8	109.102
H5	O3	C6	106.763	O7	C6	H8	126.508

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: PBEPBEultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.212
4	H	0.000
5	H	0.175
6	C	0.045
7	O	-0.421
8	H	0.413

	x	y	z	Total
	1.460	2.259	0.770	2.798
CHELPG
AIM
ESP

	x	y	z
x	4.163	0.263	0.070
y	0.263	4.036	-0.058
z	0.070	-0.058	2.531

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: PBEPBEultrafine_cp_opt/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)