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	hartrees
Energy at 0K	-303.058433
Energy at 298.15K	-303.061637
HF Energy	-303.058433
Nuclear repulsion energy	164.245188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3566	111.92
2	A'	3030	2909	46.14
3	A'	1906	1830	210.26
4	A'	1842	1769	121.51
5	A'	1407	1351	351.15
6	A'	1348	1295	16.46
7	A'	1235	1186	8.44
8	A'	902	866	45.07
9	A'	696	669	17.11
10	A'	507	487	5.34
11	A'	295	283	36.11
12	A"	1018	977	2.88
13	A"	701	673	85.13
14	A"	582	559	35.27
15	A"	179	172	25.73

Atom	x (Å)	y (Å)
C1	-0.745	-0.750
C2	0.000	0.583
O3	-0.140	-1.786
O4	-0.574	1.629
O5	1.317	0.433
H6	-1.843	-0.677
H7	1.490	-0.522

	C1	C2	O3	O4	O5	H6	H7
C1		1.5273	1.1993	2.3853	2.3776	1.1005	2.2465
C2	1.5273		2.3728	1.1932	1.3259	2.2330	1.8549
O3	1.1993	2.3728		3.4422	2.6542	2.0321	2.0621
O4	2.3853	1.1932	3.4422		2.2381	2.6324	2.9812
O5	2.3776	1.3259	2.6542	2.2381		3.3499	0.9703
H6	1.1005	2.2330	2.0321	2.6324	3.3499		3.3366
H7	2.2465	1.8549	2.0621	2.9812	0.9703	3.3366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.033	C1	C2	O5	112.693
C2	C1	O3	120.495	C2	C1	H6	115.406
C2	O5	H7	106.742	O3	C1	H6	124.099
O4	C2	O5	125.274

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

using model chemistry: B1B95/6-311G**

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	0.139
2	C	0.311
3	O	-0.271
4	O	-0.299
5	O	-0.281
6	H	0.133
7	H	0.267

	x	y	z	Total
	-0.352	-1.943	0.000	1.975
CHELPG
AIM
ESP

	x	y	z
x	4.746	-0.712	0.000
y	-0.712	5.266	0.000
z	0.000	0.000	2.290

<r²>	98.141
(<r²>)^1/2	9.907