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	hartrees
Energy at 0K	-60.319037
Energy at 298.15K	-60.322047
HF Energy	-60.319037
Nuclear repulsion energy	85.474357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3470	60.43
2	A'	3055	2977	32.14
3	A'	1713	1669	132.05
4	A'	1654	1611	109.48
5	A'	1340	1306	6.04
6	A'	1255	1223	326.60
7	A'	1162	1132	18.81
8	A'	835	814	68.17
9	A'	649	632	12.36
10	A'	485	473	6.70
11	A'	267	260	35.50
12	A"	978	953	6.04
13	A"	632	616	126.85
14	A"	538	524	58.33
15	A"	165	161	32.50

Atom	x (Å)	y (Å)
C1	-0.788	-0.747
C2	0.000	0.582
O3	-0.185	-1.841
O4	-0.565	1.686
O5	1.373	0.426
H6	-1.883	-0.652
H7	1.627	-0.528

	C1	C2	O3	O4	O5	H6	H7
C1		1.5454	1.2484	2.4436	2.4587	1.0996	2.4246
C2	1.5454		2.4296	1.2401	1.3815	2.2517	1.9694
O3	1.2484	2.4296		3.5470	2.7503	2.0729	2.2371
O4	2.4436	1.2401	3.5470		2.3111	2.6843	3.1154
O5	2.4587	1.3815	2.7503	2.3111		3.4299	0.9876
H6	1.0996	2.2517	2.0729	2.6843	3.4299		3.5123
H7	2.4246	1.9694	2.2371	3.1154	0.9876	3.5123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.247	C1	C2	O5	114.176
C2	C1	O3	120.467	C2	C1	H6	115.685
C2	O5	H7	111.387	O3	C1	H6	123.848
O4	C2	O5	123.577

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

using model chemistry: B3LYP/CEP-121G

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	-0.091
2	C	0.104
3	O	-0.135
4	O	-0.094
5	O	-0.328
6	H	0.158
7	H	0.386

	x	y	z	Total
	-0.635	-2.270	0.000	2.357
CHELPG
AIM
ESP

	x	y	z
x	5.003	-0.991	0.000
y	-0.991	5.909	0.000
z	0.000	0.000	2.340

<r²>	83.896
(<r²>)^1/2	9.159