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	hartrees
Energy at 0K	-302.618130
Energy at 298.15K	-302.621328
HF Energy	-301.604570
Nuclear repulsion energy	163.757530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3615	112.12
2	A'	3077	2945	24.71
3	A'	1913	1831	208.32
4	A'	1842	1763	121.32
5	A'	1426	1365	326.68
6	A'	1379	1320	20.78
7	A'	1259	1205	10.93
8	A'	913	874	51.40
9	A'	699	669	17.14
10	A'	520	497	6.64
11	A'	286	274	32.51
12	A"	1038	994	4.18
13	A"	668	639	65.47
14	A"	595	569	46.34
15	A"	169	162	28.78

Atom	x (Å)	y (Å)
C1	-0.744	-0.757
C2	0.000	0.578
O3	-0.144	-1.798
O4	-0.585	1.620
O5	1.325	0.458
H6	-1.837	-0.680
H7	1.535	-0.486

	C1	C2	O3	O4	O5	H6	H7
C1		1.5282	1.2019	2.3816	2.3989	1.0963	2.2944
C2	1.5282		2.3809	1.1943	1.3299	2.2267	1.8672
O3	1.2019	2.3809		3.4462	2.6926	2.0293	2.1310
O4	2.3816	1.1943	3.4462		2.2346	2.6184	2.9871
O5	2.3989	1.3299	2.6926	2.2346		3.3605	0.9672
H6	1.0963	2.2267	2.0293	2.6184	3.3605		3.3775
H7	2.2944	1.8672	2.1310	2.9871	0.9672	3.3775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.562	C1	C2	O5	113.961
C2	C1	O3	120.946	C2	C1	H6	115.097
C2	O5	H7	107.705	O3	C1	H6	123.957
O4	C2	O5	124.477

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

using model chemistry: CCD/aug-cc-pVTZ

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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