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	hartrees
Energy at 0K	-299.860186
Energy at 298.15K	-299.863555
HF Energy	-299.860186
Nuclear repulsion energy	162.884183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2990	2941	40.68
2	A'	2981	2932	94.95
3	A'	1811	1782	96.39
4	A'	1674	1647	22.79
5	A'	1378	1355	361.34
6	A'	1290	1269	0.95
7	A'	1161	1142	3.57
8	A'	864	850	42.40
9	A'	694	683	8.14
10	A'	489	481	2.25
11	A'	333	328	45.87
12	A"	1022	1005	10.49
13	A"	869	855	115.09
14	A"	601	591	7.60
15	A"	245	241	14.02

Atom	x (Å)	y (Å)
C1	-0.785	-0.697
C2	0.000	0.596
O3	-0.161	-1.766
O4	-0.500	1.711
O5	1.318	0.298
H6	-1.888	-0.597
H7	1.335	-0.738

	C1	C2	O3	O4	O5	H6	H7
C1		1.5127	1.2378	2.4242	2.3264	1.1072	2.1206
C2	1.5127		2.3675	1.2212	1.3517	2.2334	1.8878
O3	1.2378	2.3675		3.4928	2.5388	2.0849	1.8151
O4	2.4242	1.2212	3.4928		2.3026	2.6931	3.0600
O5	2.3264	1.3517	2.5388	2.3026		3.3285	1.0359
H6	1.1072	2.2334	2.0849	2.6931	3.3285		3.2260
H7	2.1206	1.8878	1.8151	3.0600	1.0359	3.2260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.583	C1	C2	O5	108.490
C2	C1	O3	118.465	C2	C1	H6	116.107
C2	O5	H7	103.708	O3	C1	H6	125.428
O4	C2	O5	126.927

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

using model chemistry: LSDA/3-21G

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	0.121
2	C	0.515
3	O	-0.356
4	O	-0.395
5	O	-0.500
6	H	0.247
7	H	0.367

	x	y	z	Total
	-0.919	-2.200	0.000	2.384
CHELPG
AIM
ESP

	x	y	z
x	4.393	-0.710	0.000
y	-0.710	4.890	0.000
z	0.000	0.000	1.513

<r²>	98.303
(<r²>)^1/2	9.915