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	hartrees
Energy at 0K	-265.927143
Energy at 298.15K	-265.918973
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3780	81.86
2	A	3684	3642	29.54
3	A	3614	3573	47.37
4	A	3032	2998	6.92
5	A	1768	1748	332.68
6	A	1570	1552	125.14
7	A	1357	1341	8.75
8	A	1228	1214	5.03
9	A	1072	1059	258.75
10	A	1010	998	6.66
11	A	665	657	147.07
12	A	597	590	33.29
13	A	320	316	78.26
14	A	276	273	163.32
15	A	132	131	1.51
16	A	75	74	17.37
17	A	63	63	58.26
18	A	33	33	132.63

Atom	x (Å)	y (Å)	z (Å)
H1	1.918	0.535	-0.000
O2	2.343	-0.344	-0.003
O3	-0.248	0.951	0.000
H4	3.301	-0.178	0.015
H5	-0.988	1.599	-0.003
C6	-0.814	-0.295	0.001
O7	-2.012	-0.498	-0.001
H8	-0.013	-1.059	0.004

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9757	2.2062	1.5552	3.0949	2.8553	4.0641	2.5039
O2	0.9757		2.8968	0.9720	3.8560	3.1574	4.3581	2.4624
O3	2.2062	2.8968		3.7241	0.9832	1.3683	2.2831	2.0233
H4	1.5552	0.9720	3.7241		4.6420	4.1162	5.3226	3.4289
H5	3.0949	3.8560	0.9832	4.6420		1.9017	2.3340	2.8304
C6	2.8553	3.1574	1.3683	4.1162	1.9017		1.2156	1.1064
O7	4.0641	4.3581	2.2831	5.3226	2.3340	1.2156		2.0760
H8	2.5039	2.4624	2.0233	3.4289	2.8304	1.1064	2.0760

Number	Element	Mulliken
1	H	0.367
2	O	-0.731
3	O	-0.429
4	H	0.372
5	H	0.374
6	C	0.252
7	O	-0.395
8	H	0.189

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

using model chemistry: PBEPBEultrafine_cp/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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HF vs MP2 Bad vib. Calc. vs exp. 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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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.042	2.579	0.039	3.289
CHELPG
AIM
ESP

<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/6-31+G**

States and conformations

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