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	hartrees
Energy at 0K	-301.887259
Energy at 298.15K	-301.890280
HF Energy	-301.313462
Nuclear repulsion energy	159.273305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3439	64.64
2	A'	3075	2963	26.50
3	A'	1752	1689	96.50
4	A'	1644	1584	67.26
5	A'	1360	1311	12.72
6	A'	1308	1260	329.92
7	A'	1206	1163	1.56
8	A'	846	816	64.31
9	A'	660	636	13.99
10	A'	504	486	5.79
11	A'	287	277	33.14
12	A"	947	912	5.47
13	A"	614	592	131.13
14	A"	526	507	74.40
15	A"	168	162	27.90

Atom	x (Å)	y (Å)
C1	-0.788	-0.738
C2	0.000	0.575
O3	-0.189	-1.837
O4	-0.563	1.677
O5	1.374	0.429
H6	-1.885	-0.644
H7	1.634	-0.522

	C1	C2	O3	O4	O5	H6	H7
C1		1.5317	1.2519	2.4260	2.4575	1.1005	2.4320
C2	1.5317		2.4197	1.2379	1.3822	2.2446	1.9679
O3	1.2519	2.4197		3.5345	2.7530	2.0736	2.2481
O4	2.4260	1.2379	3.5345		2.3052	2.6711	3.1087
O5	2.4575	1.3822	2.7530	2.3052		3.4312	0.9852
H6	1.1005	2.2446	2.0736	2.6711	3.4312		3.5209
H7	2.4320	1.9679	2.2481	3.1087	0.9852	3.5209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.956	C1	C2	O5	114.901
C2	C1	O3	120.419	C2	C1	H6	116.063
C2	O5	H7	111.350	O3	C1	H6	123.518
O4	C2	O5	123.143

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

using model chemistry: QCISD/6-31G

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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