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	hartrees
Energy at 0K	-303.108923
Energy at 298.15K	-303.111970
HF Energy	-303.108923
Nuclear repulsion energy	161.416622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3437	49.38
2	A'	2896	2889	72.89
3	A'	1768	1764	168.34
4	A'	1708	1704	76.37
5	A'	1335	1332	345.80
6	A'	1314	1311	6.47
7	A'	1144	1141	2.61
8	A'	830	827	48.39
9	A'	664	662	12.86
10	A'	475	474	4.67
11	A'	279	279	32.06
12	A"	965	962	2.17
13	A"	701	699	92.35
14	A"	546	544	26.66
15	A"	170	169	22.61

Atom	x (Å)	y (Å)
C1	-0.758	-0.759
C2	0.000	0.592
O3	-0.162	-1.821
O4	-0.573	1.659
O5	1.347	0.438
H6	-1.867	-0.675
H7	1.526	-0.533

	C1	C2	O3	O4	O5	H6	H7
C1		1.5488	1.2176	2.4244	2.4209	1.1120	2.2954
C2	1.5488		2.4180	1.2110	1.3554	2.2560	1.8962
O3	1.2176	2.4180		3.5035	2.7159	2.0539	2.1233
O4	2.4244	1.2110	3.5035		2.2753	2.6680	3.0352
O5	2.4209	1.3554	2.7159	2.2753		3.4005	0.9874
H6	1.1120	2.2560	2.0539	2.6680	3.4005		3.3961
H7	2.2954	1.8962	2.1233	3.0352	0.9874	3.3961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.444	C1	C2	O5	112.767
C2	C1	O3	121.402	C2	C1	H6	114.975
C2	O5	H7	107.021	O3	C1	H6	123.623
O4	C2	O5	124.789

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

using model chemistry: BLYP/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	-0.002
2	C	0.334
3	O	-0.232
4	O	-0.256
5	O	-0.430
6	H	0.196
7	H	0.390

	x	y	z	Total
	-0.286	-1.918	0.000	1.939
CHELPG
AIM
ESP

	x	y	z
x	5.198	-0.664	0.000
y	-0.664	5.618	0.000
z	0.000	0.000	2.305

<r²>	101.330
(<r²>)^1/2	10.066