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	hartrees
Energy at 0K	-298.663941
Energy at 298.15K	-298.666979
HF Energy	-298.663941
Nuclear repulsion energy	158.213176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	2915	5.51
2	A'	2913	2661	174.62
3	A'	1840	1681	71.09
4	A'	1724	1575	62.12
5	A'	1618	1479	66.76
6	A'	1300	1188	13.01
7	A'	1089	995	15.28
8	A'	804	735	3.01
9	A'	676	618	7.12
10	A'	497	454	11.83
11	A'	403	368	20.22
12	A"	1085	992	53.92
13	A"	830	758	1.81
14	A"	529	483	0.37
15	A"	219	201	4.59

Atom	x (Å)	y (Å)
C1	-0.864	-0.709
C2	0.000	0.638
O3	-0.158	-1.778
O4	-0.423	1.829
O5	1.339	0.199
H6	-1.992	-0.707
H7	1.105	-0.864

	C1	C2	O3	O4	O5	H6	H7
C1		1.6005	1.2812	2.5763	2.3834	1.1274	1.9757
C2	1.6005		2.4211	1.2638	1.4096	2.4035	1.8650
O3	1.2812	2.4211		3.6167	2.4798	2.1235	1.5591
O4	2.5763	1.2638	3.6167		2.4006	2.9824	3.0965
O5	2.3834	1.4096	2.4798	2.4006		3.4522	1.0884
H6	1.1274	2.4035	2.1235	2.9824	3.4522		3.1010
H7	1.9757	1.8650	1.5591	3.0965	1.0884	3.1010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.778	C1	C2	O5	104.527
C2	C1	O3	113.856	C2	C1	H6	122.590
C2	O5	H7	95.735	O3	C1	H6	123.554
O4	C2	O5	127.695

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

using model chemistry: PBEPBE/STO-3G

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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Number	Element	Mulliken
1	C	0.057
2	C	0.145
3	O	-0.127
4	O	-0.175
5	O	-0.193
6	H	0.104
7	H	0.190

	x	y	z	Total
	-1.109	-1.972	0.000	2.263
CHELPG
AIM
ESP

	x	y	z
x	3.035	-0.458	0.000
y	-0.458	3.933	0.000
z	0.000	0.000	0.766

<r²>	100.854
(<r²>)^1/2	10.043