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	hartrees
Energy at 0K	-302.800357
Energy at 298.15K	-302.803586
HF Energy	-302.800357
Nuclear repulsion energy	163.778553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3497	116.78
2	A'	3026	2911	44.76
3	A'	1908	1835	192.10
4	A'	1839	1769	117.33
5	A'	1428	1373	343.47
6	A'	1330	1279	11.56
7	A'	1244	1197	10.47
8	A'	909	874	42.43
9	A'	697	670	14.89
10	A'	507	488	4.92
11	A'	289	278	37.47
12	A"	1022	983	2.30
13	A"	724	696	80.92
14	A"	591	568	24.19
15	A"	188	181	23.07

Atom	x (Å)	y (Å)
C1	-0.749	-0.747
C2	0.000	0.584
O3	-0.140	-1.788
O4	-0.569	1.641
O5	1.319	0.423
H6	-1.858	-0.671
H7	1.465	-0.545

	C1	C2	O3	O4	O5	H6	H7
C1		1.5265	1.2064	2.3941	2.3757	1.1119	2.2226
C2	1.5265		2.3762	1.2004	1.3292	2.2420	1.8495
O3	1.2064	2.3762		3.4557	2.6492	2.0492	2.0299
O4	2.3941	1.2004	3.4557		2.2472	2.6469	2.9859
O5	2.3757	1.3292	2.6492	2.2472		3.3603	0.9789
H6	1.1119	2.2420	2.0492	2.6469	3.3603		3.3251
H7	2.2226	1.8495	2.0299	2.9859	0.9789	3.3251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.339	C1	C2	O5	112.407
C2	C1	O3	120.337	C2	C1	H6	115.471
C2	O5	H7	105.502	O3	C1	H6	124.192
O4	C2	O5	125.254

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

using model chemistry: HSEh1PBE/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	0.162
2	C	0.141
3	O	-0.185
4	O	-0.205
5	O	-0.136
6	H	0.055
7	H	0.169

	x	y	z	Total
	-0.320	-1.903	0.000	1.929
CHELPG
AIM
ESP

	x	y	z
x	4.708	-0.655	0.000
y	-0.655	5.150	0.000
z	0.000	0.000	2.149

<r²>	98.279
(<r²>)^1/2	9.914