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	hartrees
Energy at 0K	-302.273312
Energy at 298.15K	-302.276590
HF Energy	-301.555424
Nuclear repulsion energy	164.563707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3934	3640	97.16
2	A'	3169	2932	37.18
3	A'	2002	1852	195.55
4	A'	1926	1782	187.29
5	A'	1487	1376	394.93
6	A'	1425	1319	26.33
7	A'	1291	1195	14.81
8	A'	945	875	51.53
9	A'	725	671	22.17
10	A'	538	498	6.87
11	A'	305	282	35.11
12	A"	1074	994	3.37
13	A"	686	634	69.51
14	A"	607	562	97.17
15	A"	178	165	29.96

Atom	x (Å)	y (Å)
C1	-0.738	-0.759
C2	0.000	0.580
O3	-0.138	-1.790
O4	-0.589	1.608
O5	1.316	0.460
H6	-1.829	-0.688
H7	1.549	-0.467

	C1	C2	O3	O4	O5	H6	H7
C1		1.5288	1.1927	2.3720	2.3881	1.0942	2.3055
C2	1.5288		2.3744	1.1852	1.3214	2.2261	1.8702
O3	1.1927	2.3744		3.4284	2.6793	2.0185	2.1444
O4	2.3720	1.1852	3.4284		2.2245	2.6099	2.9803
O5	2.3881	1.3214	2.6793	2.2245		3.3484	0.9563
H6	1.0942	2.2261	2.0185	2.6099	3.3484		3.3860
H7	2.3055	1.8702	2.1444	2.9803	0.9563	3.3860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.334	C1	C2	O5	113.632
C2	C1	O3	120.997	C2	C1	H6	115.134
C2	O5	H7	109.344	O3	C1	H6	123.869
O4	C2	O5	125.033

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

using model chemistry: CISD/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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