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	hartrees
Energy at 0K	-303.026801
Energy at 298.15K	-303.029842
HF Energy	-303.026801
Nuclear repulsion energy	162.278778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3496	81.31
2	A'	2924	2880	56.11
3	A'	1778	1751	224.83
4	A'	1732	1705	73.42
5	A'	1328	1308	275.77
6	A'	1321	1301	45.59
7	A'	1170	1152	1.67
8	A'	843	831	50.40
9	A'	668	657	12.31
10	A'	481	474	5.72
11	A'	267	263	31.62
12	A"	986	971	3.03
13	A"	690	679	73.13
14	A"	551	543	20.35
15	A"	154	151	26.15

Atom	x (Å)	y (Å)
C1	-0.749	-0.761
C2	0.000	0.585
O3	-0.155	-1.815
O4	-0.582	1.642
O5	1.338	0.453
H6	-1.852	-0.674
H7	1.530	-0.507

	C1	C2	O3	O4	O5	H6	H7
C1		1.5404	1.2103	2.4083	2.4144	1.1069	2.2926
C2	1.5404		2.4055	1.2060	1.3449	2.2401	1.8795
O3	1.2103	2.4055		3.4832	2.7155	2.0452	2.1330
O4	2.4083	1.2060	3.4832		2.2583	2.6419	3.0123
O5	2.4144	1.3449	2.7155	2.2583		3.3840	0.9785
H6	1.1069	2.2401	2.0452	2.6419	3.3840		3.3862
H7	2.2926	1.8795	2.1330	3.0123	0.9785	3.3862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.077	C1	C2	O5	113.432
C2	C1	O3	121.521	C2	C1	H6	114.613
C2	O5	H7	106.931	O3	C1	H6	123.866
O4	C2	O5	124.490

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.185
2	C	0.592
3	O	-0.556
4	O	-0.505
5	O	-0.290
6	H	0.348
7	H	0.225

	x	y	z	Total
	-0.221	-1.802	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	6.147	-0.538	-0.001
y	-0.538	6.814	0.000
z	-0.001	0.000	3.586

<r²>	100.593
(<r²>)^1/2	10.030