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	hartrees
Energy at 0K	-302.260283
Energy at 298.15K	-302.263460
HF Energy	-301.475948
Nuclear repulsion energy	162.844711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3499	98.88
2	A'	3100	2935	29.90
3	A'	1941	1837	159.49
4	A'	1845	1746	85.42
5	A'	1451	1374	367.23
6	A'	1385	1311	19.30
7	A'	1274	1206	12.04
8	A'	917	868	51.71
9	A'	697	660	17.84
10	A'	520	492	6.21
11	A'	302	286	33.18
12	A"	1003	950	4.23
13	A"	674	638	90.59
14	A"	571	540	55.70
15	A"	175	166	26.60

Atom	x (Å)	y (Å)
C1	-0.752	-0.751
C2	0.000	0.579
O3	-0.147	-1.803
O4	-0.582	1.634
O5	1.333	0.446
H6	-1.851	-0.678
H7	1.535	-0.511

	C1	C2	O3	O4	O5	H6	H7
C1		1.5281	1.2144	2.3906	2.4041	1.1014	2.2994
C2	1.5281		2.3872	1.2043	1.3391	2.2379	1.8824
O3	1.2144	2.3872		3.4645	2.6924	2.0426	2.1205
O4	2.3906	1.2043	3.4645		2.2528	2.6373	3.0132
O5	2.4041	1.3391	2.6924	2.2528		3.3766	0.9784
H6	1.1014	2.2379	2.0426	2.6373	3.3766		3.3900
H7	2.2994	1.8824	2.1205	3.0132	0.9784	3.3900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.610	C1	C2	O5	113.794
C2	C1	O3	120.591	C2	C1	H6	115.706
C2	O5	H7	107.613	O3	C1	H6	123.703
O4	C2	O5	124.596

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

using model chemistry: CCD/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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