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	hartrees
Energy at 0K	-302.834902
Energy at 298.15K	-302.837987
HF Energy	-302.834902
Nuclear repulsion energy	162.191848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3416	59.52
2	A'	2914	2884	67.46
3	A'	1800	1781	172.45
4	A'	1736	1718	78.45
5	A'	1352	1338	347.63
6	A'	1306	1293	7.90
7	A'	1170	1157	0.12
8	A'	853	844	45.16
9	A'	670	663	12.50
10	A'	481	476	4.37
11	A'	283	280	34.24
12	A"	965	955	2.57
13	A"	720	712	94.88
14	A"	550	545	22.83
15	A"	172	170	22.20

Atom	x (Å)	y (Å)
C1	-0.754	-0.752
C2	0.000	0.590
O3	-0.153	-1.809
O4	-0.571	1.656
O5	1.336	0.427
H6	-1.865	-0.675
H7	1.497	-0.546

	C1	C2	O3	O4	O5	H6	H7
C1		1.5393	1.2158	2.4148	2.3996	1.1135	2.2606
C2	1.5393		2.4041	1.2093	1.3457	2.2529	1.8798
O3	1.2158	2.4041		3.4902	2.6869	2.0534	2.0781
O4	2.4148	1.2093	3.4902		2.2686	2.6651	3.0216
O5	2.3996	1.3457	2.6869	2.2686		3.3848	0.9872
H6	1.1135	2.2529	2.0534	2.6651	3.3848		3.3644
H7	2.2606	1.8798	2.0781	3.0216	0.9872	3.3644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.480	C1	C2	O5	112.382
C2	C1	O3	121.072	C2	C1	H6	115.327
C2	O5	H7	106.358	O3	C1	H6	123.602
O4	C2	O5	125.138

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

using model chemistry: PBEPBE/6-311G*

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	-0.011
2	C	0.332
3	O	-0.235
4	O	-0.262
5	O	-0.431
6	H	0.208
7	H	0.398

	x	y	z	Total
	-0.292	-1.942	0.000	1.963
CHELPG
AIM
ESP

	x	y	z
x	5.148	-0.663	0.000
y	-0.663	5.585	0.000
z	0.000	0.000	2.307

<r²>	100.282
(<r²>)^1/2	10.014