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	hartrees
Energy at 0K	-302.461119
Energy at 298.15K	-302.464353
HF Energy	-301.513037
Nuclear repulsion energy	163.888288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3602	106.77
2	A'	3093	2930	27.84
3	A'	1948	1845	173.55
4	A'	1860	1762	94.67
5	A'	1449	1373	342.37
6	A'	1384	1311	17.05
7	A'	1275	1208	8.79
8	A'	919	871	46.42
9	A'	703	666	17.03
10	A'	519	491	5.56
11	A'	296	280	33.27
12	A"	1043	987	3.21
13	A"	688	652	69.04
14	A"	601	569	43.71
15	A"	181	172	24.98

Atom	x (Å)	y (Å)
C1	-0.744	-0.754
C2	0.000	0.582
O3	-0.142	-1.795
O4	-0.581	1.625
O5	1.322	0.447
H6	-1.840	-0.677
H7	1.508	-0.502

	C1	C2	O3	O4	O5	H6	H7
C1		1.5292	1.2024	2.3843	2.3897	1.0990	2.2657
C2	1.5292		2.3814	1.1935	1.3291	2.2292	1.8569
O3	1.2024	2.3814		3.4478	2.6778	2.0333	2.0965
O4	2.3843	1.1935	3.4478		2.2380	2.6230	2.9806
O5	2.3897	1.3291	2.6778	2.2380		3.3558	0.9666
H6	1.0990	2.2292	2.0333	2.6230	3.3558		3.3524
H7	2.2657	1.8569	2.0965	2.9806	0.9666	3.3524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.770	C1	C2	O5	113.266
C2	C1	O3	120.873	C2	C1	H6	115.050
C2	O5	H7	106.908	O3	C1	H6	124.077
O4	C2	O5	124.964

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

using model chemistry: CCD/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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