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	hartrees
Energy at 0K	-301.607966
Energy at 298.15K	-301.611277
HF Energy	-301.607966
Nuclear repulsion energy	165.501366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4066	3678	143.99
2	A'	3204	2899	30.23
3	A'	2050	1855	198.83
4	A'	1998	1808	338.24
5	A'	1513	1369	369.29
6	A'	1470	1330	32.17
7	A'	1329	1202	20.96
8	A'	969	876	53.98
9	A'	746	675	26.59
10	A'	554	502	8.56
11	A'	303	274	36.27
12	A"	1140	1031	4.13
13	A"	678	614	12.27
14	A"	631	571	126.80
15	A"	169	153	37.60

Atom	x (Å)	y (Å)
C1	-0.729	-0.769
C2	0.000	0.575
O3	-0.133	-1.786
O4	-0.599	1.586
O5	1.308	0.486
H6	-1.814	-0.699
H7	1.578	-0.422

	C1	C2	O3	O4	O5	H6	H7
C1		1.5294	1.1784	2.3584	2.3922	1.0875	2.3325
C2	1.5294		2.3648	1.1744	1.3107	2.2172	1.8664
O3	1.1784	2.3648		3.4034	2.6898	2.0019	2.1875
O4	2.3584	1.1744	3.4034		2.2008	2.5881	2.9609
O5	2.3922	1.3107	2.6898	2.2008		3.3393	0.9472
H6	1.0875	2.2172	2.0019	2.5881	3.3393		3.4031
H7	2.3325	1.8664	2.1875	2.9609	0.9472	3.4031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.888	C1	C2	O5	114.552
C2	C1	O3	121.148	C2	C1	H6	114.780
C2	O5	H7	110.471	O3	C1	H6	124.073
O4	C2	O5	124.560

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

using model chemistry: HF/daug-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	C	0.002
2	C	1.507
3	O	-1.004
4	O	-1.007
5	O	-0.948
6	H	1.067
7	H	0.383

	x	y	z	Total
	-0.264	-1.945	0.000	1.963
CHELPG
AIM
ESP

	x	y	z
x	5.016	-0.622	0.000
y	-0.622	5.755	0.000
z	0.000	0.000	3.227

<r²>	97.848
(<r²>)^1/2	9.892