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	hartrees
Energy at 0K	-301.379703
Energy at 298.15K	-301.382960
HF Energy	-301.379703
Nuclear repulsion energy	161.530123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3335	3218	57.18
2	A'	3061	2953	42.08
3	A'	1818	1754	105.71
4	A'	1705	1645	41.64
5	A'	1365	1317	63.46
6	A'	1340	1293	297.54
7	A'	1169	1128	5.34
8	A'	844	814	48.28
9	A'	683	659	10.56
10	A'	492	474	3.01
11	A'	291	280	39.63
12	A"	1054	1017	5.51
13	A"	732	706	123.09
14	A"	600	579	24.78
15	A"	235	226	18.17

Atom	x (Å)	y (Å)
C1	-0.780	-0.723
C2	0.000	0.591
O3	-0.182	-1.801
O4	-0.529	1.690
O5	1.345	0.363
H6	-1.869	-0.601
H7	1.475	-0.634

	C1	C2	O3	O4	O5	H6	H7
C1		1.5279	1.2330	2.4258	2.3867	1.0959	2.2564
C2	1.5279		2.3988	1.2198	1.3643	2.2168	1.9174
O3	1.2330	2.3988		3.5081	2.6486	2.0706	2.0258
O4	2.4258	1.2198	3.5081		2.2964	2.6541	3.0690
O5	2.3867	1.3643	2.6486	2.2964		3.3559	1.0062
H6	1.0959	2.2168	2.0706	2.6541	3.3559		3.3440
H7	2.2564	1.9174	2.0258	3.0690	1.0062	3.3440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.592	C1	C2	O5	111.094
C2	C1	O3	120.270	C2	C1	H6	114.316
C2	O5	H7	106.997	O3	C1	H6	125.414
O4	C2	O5	125.314

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

using model chemistry: B3LYP/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	0.190
2	C	0.604
3	O	-0.403
4	O	-0.444
5	O	-0.549
6	H	0.225
7	H	0.376

	x	y	z	Total
	-0.671	-2.108	0.000	2.212
CHELPG
AIM
ESP

	x	y	z
x	4.222	-0.809	0.000
y	-0.809	4.840	0.000
z	0.000	0.000	1.477

<r²>	100.380
(<r²>)^1/2	10.019