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	hartrees
Energy at 0K	-300.335856
Energy at 298.15K	-300.339043
HF Energy	-299.770133
Nuclear repulsion energy	160.119929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3343	50.10
2	A'	3055	2961	38.25
3	A'	1802	1747	84.97
4	A'	1643	1593	33.06
5	A'	1371	1328	42.10
6	A'	1343	1302	304.92
7	A'	1169	1133	13.92
8	A'	824	798	49.62
9	A'	675	654	12.56
10	A'	492	477	3.03
11	A'	292	283	34.22
12	A"	1020	989	6.33
13	A"	669	649	123.57
14	A"	580	562	44.63
15	A"	223	216	17.04

Atom	x (Å)	y (Å)
C1	-0.793	-0.727
C2	0.000	0.592
O3	-0.193	-1.819
O4	-0.528	1.699
O5	1.362	0.374
H6	-1.884	-0.607
H7	1.514	-0.613

	C1	C2	O3	O4	O5	H6	H7
C1		1.5394	1.2461	2.4409	2.4198	1.0974	2.3098
C2	1.5394		2.4195	1.2265	1.3794	2.2334	1.9354
O3	1.2461	2.4195		3.5347	2.6887	2.0802	2.0905
O4	2.4409	1.2265	3.5347		2.3086	2.6756	3.0851
O5	2.4198	1.3794	2.6887	2.3086		3.3908	0.9985
H6	1.0974	2.2334	2.0802	2.6756	3.3908		3.3979
H7	2.3098	1.9354	2.0905	3.0851	0.9985	3.3979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.494	C1	C2	O5	111.884
C2	C1	O3	120.230	C2	C1	H6	114.735
C2	O5	H7	107.879	O3	C1	H6	125.035
O4	C2	O5	124.622

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

using model chemistry: QCISD/3-21G

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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