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	hartrees
Energy at 0K	-300.256074
Energy at 298.15K	-300.259348
HF Energy	-299.775260
Nuclear repulsion energy	161.794176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3385	74.95
2	A'	3170	2962	30.35
3	A'	1901	1777	121.09
4	A'	1769	1653	51.80
5	A'	1419	1326	27.81
6	A'	1373	1283	380.09
7	A'	1232	1152	3.01
8	A'	869	812	52.97
9	A'	702	656	15.47
10	A'	517	483	4.10
11	A'	298	278	37.33
12	A"	1077	1006	7.45
13	A"	670	627	114.11
14	A"	608	569	77.29
15	A"	227	212	21.07

Atom	x (Å)	y (Å)
C1	-0.780	-0.729
C2	0.000	0.585
O3	-0.184	-1.802
O4	-0.537	1.673
O5	1.347	0.386
H6	-1.863	-0.614
H7	1.537	-0.582

	C1	C2	O3	O4	O5	H6	H7
C1		1.5281	1.2284	2.4137	2.4013	1.0886	2.3219
C2	1.5281		2.3947	1.2130	1.3612	2.2157	1.9299
O3	1.2284	2.3947		3.4932	2.6706	2.0569	2.1097
O4	2.4137	1.2130	3.4932		2.2812	2.6437	3.0636
O5	2.4013	1.3612	2.6706	2.2812		3.3618	0.9866
H6	1.0886	2.2157	2.0569	2.6437	3.3618		3.4000
H7	2.3219	1.9299	2.1097	3.0636	0.9866	3.4000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.012	C1	C2	O5	112.294
C2	C1	O3	120.245	C2	C1	H6	114.683
C2	O5	H7	109.539	O3	C1	H6	125.072
O4	C2	O5	124.694

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

using model chemistry: CISD/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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