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	hartrees
Energy at 0K	-302.890401
Energy at 298.15K	-302.893452
HF Energy	-302.890401
Nuclear repulsion energy	162.357697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3447	89.01
2	A'	2910	2874	50.72
3	A'	1781	1760	203.79
4	A'	1729	1708	63.45
5	A'	1328	1312	304.80
6	A'	1300	1284	13.34
7	A'	1172	1158	2.21
8	A'	853	842	46.19
9	A'	664	656	11.37
10	A'	479	474	4.95
11	A'	269	266	34.37
12	A"	974	963	2.94
13	A"	710	701	76.89
14	A"	551	545	15.90
15	A"	162	160	24.02

Atom	x (Å)	y (Å)
C1	-0.740	-0.767
C2	0.000	0.589
O3	-0.146	-1.820
O4	-0.590	1.640
O5	1.330	0.461
H6	-1.848	-0.682
H7	1.538	-0.495

	C1	C2	O3	O4	O5	H6	H7
C1		1.5447	1.2092	2.4116	2.4069	1.1116	2.2945
C2	1.5447		2.4137	1.2054	1.3362	2.2431	1.8819
O3	1.2092	2.4137		3.4887	2.7174	2.0477	2.1435
O4	2.4116	1.2054	3.4887		2.2533	2.6410	3.0147
O5	2.4069	1.3362	2.7174	2.2533		3.3777	0.9784
H6	1.1116	2.2431	2.0477	2.6410	3.3777		3.3918
H7	2.2945	1.8819	2.1435	3.0147	0.9784	3.3918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.066	C1	C2	O5	113.129
C2	C1	O3	121.969	C2	C1	H6	114.242
C2	O5	H7	107.785	O3	C1	H6	123.789
O4	C2	O5	124.805

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.096
2	C	0.212
3	O	-0.213
4	O	-0.229
5	O	-0.182
6	H	0.097
7	H	0.218

	x	y	z	Total
	-0.256	-1.852	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	5.709	-0.586	0.000
y	-0.586	6.345	0.000
z	0.000	0.000	3.066

<r²>	100.257
(<r²>)^1/2	10.013