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	hartrees
Energy at 0K	-302.979753
Energy at 298.15K	-302.982956
HF Energy	-302.979753
Nuclear repulsion energy	163.420977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3484	112.50
2	A'	3012	2907	46.83
3	A'	1888	1822	188.81
4	A'	1819	1756	110.31
5	A'	1410	1361	340.17
6	A'	1328	1281	11.52
7	A'	1230	1186	8.77
8	A'	898	867	42.64
9	A'	691	667	14.46
10	A'	502	485	4.91
11	A'	284	274	37.15
12	A"	1015	979	2.29
13	A"	722	696	80.33
14	A"	585	565	23.62
15	A"	186	180	22.95

Atom	x (Å)	y (Å)
C1	-0.751	-0.748
C2	0.000	0.585
O3	-0.143	-1.792
O4	-0.568	1.645
O5	1.323	0.422
H6	-1.861	-0.672
H7	1.469	-0.547

	C1	C2	O3	O4	O5	H6	H7
C1		1.5297	1.2088	2.3998	2.3814	1.1122	2.2290
C2	1.5297		2.3816	1.2026	1.3330	2.2457	1.8545
O3	1.2088	2.3816		3.4636	2.6561	2.0507	2.0368
O4	2.3998	1.2026	3.4636		2.2517	2.6537	2.9923
O5	2.3814	1.3330	2.6561	2.2517		3.3668	0.9805
H6	1.1122	2.2457	2.0507	2.6537	3.3668		3.3320
H7	2.2290	1.8545	2.0368	2.9923	0.9805	3.3320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.424	C1	C2	O5	112.406
C2	C1	O3	120.391	C2	C1	H6	115.522
C2	O5	H7	105.551	O3	C1	H6	124.087
O4	C2	O5	125.170

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

using model chemistry: B3PW91/cc-pVDZ

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	0.161
2	C	0.141
3	O	-0.186
4	O	-0.205
5	O	-0.137
6	H	0.056
7	H	0.170

	x	y	z	Total
	-0.321	-1.894	0.000	1.921
CHELPG
AIM
ESP

	x	y	z
x	4.733	-0.649	0.000
y	-0.649	5.188	0.000
z	0.000	0.000	2.153

<r²>	98.618
(<r²>)^1/2	9.931