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	hartrees
Energy at 0K	-301.082994
Energy at 298.15K	-301.086285
HF Energy	-301.082994
Nuclear repulsion energy	162.265113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3243	73.15
2	A'	3094	2970	35.54
3	A'	1854	1780	113.33
4	A'	1733	1664	43.73
5	A'	1368	1313	139.80
6	A'	1351	1297	241.77
7	A'	1198	1150	0.78
8	A'	865	831	48.36
9	A'	691	663	11.12
10	A'	499	479	3.07
11	A'	294	282	42.27
12	A"	1063	1021	7.33
13	A"	750	720	133.18
14	A"	609	585	22.63
15	A"	237	228	19.21

Atom	x (Å)	y (Å)
C1	-0.778	-0.718
C2	0.000	0.589
O3	-0.174	-1.790
O4	-0.527	1.686
O5	1.335	0.355
H6	-1.867	-0.603
H7	1.459	-0.641

	C1	C2	O3	O4	O5	H6	H7
C1		1.5209	1.2304	2.4171	2.3698	1.0952	2.2378
C2	1.5209		2.3855	1.2169	1.3556	2.2150	1.9082
O3	1.2304	2.3855		3.4940	2.6227	2.0676	1.9964
O4	2.4171	1.2169	3.4940		2.2888	2.6526	3.0590
O5	2.3698	1.3556	2.6227	2.2888		3.3423	1.0036
H6	1.0952	2.2150	2.0676	2.6526	3.3423		3.3258
H7	2.2378	1.9082	1.9964	3.0590	1.0036	3.3258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.601	C1	C2	O5	110.809
C2	C1	O3	119.857	C2	C1	H6	114.733
C2	O5	H7	107.013	O3	C1	H6	125.410
O4	C2	O5	125.591

All results from a given calculation for CHOCOOH (oxo acetic acid)

using model chemistry: HSEh1PBE/3-21G*

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	C	0.173
2	C	0.620
3	O	-0.414
4	O	-0.455
5	O	-0.569
6	H	0.252
7	H	0.392

	x	y	z	Total
	-0.732	-2.163	0.000	2.283
CHELPG
AIM
ESP

	x	y	z
x	4.144	-0.820	0.000
y	-0.820	4.781	0.000
z	0.000	0.000	1.481

<r²>	99.569
(<r²>)^1/2	9.978