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	hartrees
Energy at 0K	-302.758792
Energy at 298.15K	-302.761870
HF Energy	-302.758792
Nuclear repulsion energy	161.950585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3418	84.21
2	A'	2935	2895	53.45
3	A'	1811	1786	154.22
4	A'	1742	1718	62.46
5	A'	1353	1335	327.24
6	A'	1303	1286	9.86
7	A'	1185	1169	3.17
8	A'	861	849	42.10
9	A'	666	657	11.51
10	A'	479	472	4.09
11	A'	282	278	35.53
12	A"	958	945	2.46
13	A"	727	717	84.31
14	A"	542	535	17.71
15	A"	174	171	21.15

Atom	x (Å)	y (Å)
C1	-0.758	-0.748
C2	0.000	0.589
O3	-0.147	-1.808
O4	-0.570	1.664
O5	1.336	0.417
H6	-1.869	-0.671
H7	1.467	-0.565

	C1	C2	O3	O4	O5	H6	H7
C1		1.5374	1.2234	2.4197	2.3966	1.1139	2.2327
C2	1.5374		2.4014	1.2169	1.3471	2.2545	1.8668
O3	1.2234	2.4014		3.4976	2.6734	2.0641	2.0364
O4	2.4197	1.2169	3.4976		2.2782	2.6721	3.0202
O5	2.3966	1.3471	2.6734	2.2782		3.3851	0.9910
H6	1.1139	2.2545	2.0641	2.6721	3.3851		3.3381
H7	2.2327	1.8668	2.0364	3.0202	0.9910	3.3381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.495	C1	C2	O5	112.202
C2	C1	O3	120.451	C2	C1	H6	115.571
C2	O5	H7	104.939	O3	C1	H6	123.978
O4	C2	O5	125.303

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

using model chemistry: PBEPBE/6-31G**

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	0.209
2	C	0.499
3	O	-0.350
4	O	-0.391
5	O	-0.434
6	H	0.135
7	H	0.332

	x	y	z	Total
	-0.319	-1.883	0.000	1.910
CHELPG
AIM
ESP

	x	y	z
x	4.977	-0.650	0.000
y	-0.650	5.503	0.000
z	0.000	0.000	2.153

<r²>	99.997
(<r²>)^1/2	10.000