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	hartrees
Energy at 0K	-303.019731
Energy at 298.15K	-303.022764
HF Energy	-303.019731
Nuclear repulsion energy	162.425277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3521	82.52
2	A'	2918	2880	57.07
3	A'	1787	1764	226.40
4	A'	1741	1718	74.65
5	A'	1328	1310	270.57
6	A'	1321	1304	53.81
7	A'	1169	1154	1.36
8	A'	846	835	50.20
9	A'	669	660	12.66
10	A'	482	475	5.81
11	A'	265	262	32.17
12	A"	986	973	2.65
13	A"	691	682	73.06
14	A"	550	543	22.19
15	A"	153	151	26.61

Atom	x (Å)	y (Å)
C1	-0.748	-0.762
C2	0.000	0.585
O3	-0.153	-1.814
O4	-0.583	1.639
O5	1.336	0.455
H6	-1.852	-0.678
H7	1.531	-0.503

	C1	C2	O3	O4	O5	H6	H7
C1		1.5411	1.2085	2.4071	2.4131	1.1074	2.2930
C2	1.5411		2.4043	1.2043	1.3426	2.2415	1.8786
O3	1.2085	2.4043		3.4800	2.7136	2.0442	2.1334
O4	2.4071	1.2043	3.4800		2.2552	2.6415	3.0098
O5	2.4131	1.3426	2.7136	2.2552		3.3830	0.9778
H6	1.1074	2.2415	2.0442	2.6415	3.3830		3.3870
H7	2.2930	1.8786	2.1334	3.0098	0.9778	3.3870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.882	C1	C2	O5	113.590
C2	C1	O3	122.213	C2	C1	H6	114.167
C2	O5	H7	108.276	O3	C1	H6	123.620
O4	C2	O5	124.529

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.379
2	C	0.990
3	O	-0.573
4	O	-0.667
5	O	-0.543
6	H	0.131
7	H	0.284

	x	y	z	Total
	-0.226	-1.818	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	6.047	-0.531	0.000
y	-0.531	6.743	0.000
z	0.000	0.000	3.469

<r²>	100.489
(<r²>)^1/2	10.024