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	hartrees
Energy at 0K	-302.979051
Energy at 298.15K	-302.982237
HF Energy	-302.979051
Nuclear repulsion energy	163.697830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3523	99.07
2	A'	3007	2891	45.96
3	A'	1890	1817	184.81
4	A'	1829	1758	90.37
5	A'	1400	1346	332.35
6	A'	1348	1296	13.59
7	A'	1234	1186	8.45
8	A'	895	860	42.51
9	A'	690	664	13.94
10	A'	499	480	4.76
11	A'	285	274	36.33
12	A"	1023	983	2.58
13	A"	721	693	76.65
14	A"	586	563	22.88
15	A"	179	173	23.61

Atom	x (Å)	y (Å)
C1	-0.746	-0.752
C2	0.000	0.585
O3	-0.143	-1.793
O4	-0.573	1.638
O5	1.321	0.430
H6	-1.849	-0.674
H7	1.482	-0.531

	C1	C2	O3	O4	O5	H6	H7
C1		1.5312	1.2037	2.3960	2.3812	1.1050	2.2394
C2	1.5312		2.3828	1.1983	1.3302	2.2367	1.8556
O3	1.2037	2.3828		3.4580	2.6618	2.0402	2.0576
O4	2.3960	1.1983	3.4580		2.2462	2.6406	2.9878
O5	2.3812	1.3302	2.6618	2.2462		3.3563	0.9743
H6	1.1050	2.2367	2.0402	2.6406	3.3563		3.3339
H7	2.2394	1.8556	2.0576	2.9878	0.9743	3.3339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.285	C1	C2	O5	112.458
C2	C1	O3	120.741	C2	C1	H6	115.130
C2	O5	H7	106.234	O3	C1	H6	124.129
O4	C2	O5	125.257

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.063
2	C	0.385
3	O	-0.255
4	O	-0.316
5	O	-0.379
6	H	0.161
7	H	0.340

	x	y	z	Total
	-0.282	-1.847	0.000	1.868
CHELPG
AIM
ESP

	x	y	z
x	4.917	-0.547	0.000
y	-0.547	5.456	0.000
z	0.000	0.000	2.588

<r²>	98.343
(<r²>)^1/2	9.917