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	hartrees
Energy at 0K	-303.000934
Energy at 298.15K	-303.004168
HF Energy	-303.000934
Nuclear repulsion energy	164.008622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3514	118.28
2	A'	3033	2915	44.24
3	A'	1916	1841	196.04
4	A'	1846	1775	118.98
5	A'	1428	1372	342.47
6	A'	1333	1282	13.43
7	A'	1244	1196	12.12
8	A'	909	874	41.37
9	A'	694	667	15.38
10	A'	507	487	4.69
11	A'	297	286	36.39
12	A"	1020	980	2.32
13	A"	721	693	80.96
14	A"	589	566	24.98
15	A"	188	181	23.12

Atom	x (Å)	y (Å)
C1	-0.749	-0.746
C2	0.000	0.583
O3	-0.140	-1.785
O4	-0.567	1.639
O5	1.318	0.421
H6	-1.855	-0.673
H7	1.463	-0.546

	C1	C2	O3	O4	O5	H6	H7
C1		1.5251	1.2046	2.3917	2.3727	1.1091	2.2203
C2	1.5251		2.3726	1.1985	1.3277	2.2404	1.8475
O3	1.2046	2.3726		3.4509	2.6442	2.0444	2.0264
O4	2.3917	1.1985	3.4509		2.2441	2.6467	2.9818
O5	2.3727	1.3277	2.6442	2.2441		3.3561	0.9770
H6	1.1091	2.2404	2.0444	2.6467	3.3561		3.3204
H7	2.2203	1.8475	2.0264	2.9818	0.9770	3.3204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.379	C1	C2	O5	112.367
C2	C1	O3	120.269	C2	C1	H6	115.625
C2	O5	H7	105.562	O3	C1	H6	124.106
O4	C2	O5	125.254

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

using model chemistry: B1B95/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	0.172
2	C	0.138
3	O	-0.184
4	O	-0.204
5	O	-0.137
6	H	0.045
7	H	0.169

	x	y	z	Total
	-0.333	-1.908	0.000	1.937
CHELPG
AIM
ESP

	x	y	z
x	4.670	-0.652	0.000
y	-0.652	5.122	0.000
z	0.000	0.000	2.139

<r²>	98.001
(<r²>)^1/2	9.900