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	hartrees
Energy at 0K	-302.919072
Energy at 298.15K	-302.922086
HF Energy	-302.919072
Nuclear repulsion energy	159.264711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3291	35.31
2	A'	2986	2964	45.75
3	A'	1686	1673	103.52
4	A'	1613	1601	47.61
5	A'	1324	1314	7.97
6	A'	1257	1248	307.18
7	A'	1134	1125	0.90
8	A'	819	813	58.89
9	A'	645	640	9.46
10	A'	480	476	4.35
11	A'	276	273	34.46
12	A"	959	952	3.51
13	A"	679	673	124.31
14	A"	533	528	26.13
15	A"	180	178	24.67

Atom	x (Å)	y (Å)
C1	-0.786	-0.733
C2	0.000	0.581
O3	-0.192	-1.834
O4	-0.553	1.692
O5	1.373	0.406
H6	-1.886	-0.628
H7	1.572	-0.577

	C1	C2	O3	O4	O5	H6	H7
C1		1.5305	1.2508	2.4362	2.4404	1.1058	2.3630
C2	1.5305		2.4223	1.2413	1.3844	2.2404	1.9529
O3	1.2508	2.4223		3.5445	2.7321	2.0796	2.1662
O4	2.4362	1.2413	3.5445		2.3163	2.6762	3.1091
O5	2.4404	1.3844	2.7321	2.3163		3.4194	1.0026
H6	1.1058	2.2404	2.0796	2.6762	3.4194		3.4591
H7	2.3630	1.9529	2.1662	3.1091	1.0026	3.4591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.682	C1	C2	O5	113.597
C2	C1	O3	120.801	C2	C1	H6	115.438
C2	O5	H7	108.741	O3	C1	H6	123.761
O4	C2	O5	123.722

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

using model chemistry: BLYP/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	0.180
2	C	0.428
3	O	-0.329
4	O	-0.330
5	O	-0.482
6	H	0.155
7	H	0.378

	x	y	z	Total
	-0.520	-2.061	0.000	2.126
CHELPG
AIM
ESP

	x	y	z
x	4.911	-0.880	0.000
y	-0.880	5.647	0.000
z	0.000	0.000	1.806

<r²>	103.234
(<r²>)^1/2	10.160