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	hartrees
Energy at 0K	-1146.517076
Energy at 298.15K	-1146.517543
HF Energy	-1146.222389
Nuclear repulsion energy	324.853785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1838	1838	0.00
2	A_g	1086	1086	0.00
3	A_g	618	618	0.00
4	A_g	428	428	0.00
5	A_g	290	290	0.00
6	A_u	388	388	20.28
7	A_u	32	32	0.61
8	B_g	719	719	0.00
9	B_u	1862	1862	371.04
10	B_u	772	772	520.00
11	B_u	493	493	8.80
12	B_u	209	209	4.20

Atom	x (Å)	y (Å)
C1	-0.170	0.757
C2	0.170	-0.757
O3	-1.280	1.195
O4	1.280	-1.195
Cl5	1.280	1.757
Cl6	-1.280	-1.757

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5516	1.1928	2.4316	1.7618	2.7477
C2	1.5516		2.4316	1.1928	2.7477	1.7618
O3	1.1928	2.4316		3.5020	2.6208	2.9519
O4	2.4316	1.1928	3.5020		2.9519	2.6208
Cl5	1.7618	2.7477	2.6208	2.9519		4.3474
Cl6	2.7477	1.7618	2.9519	2.6208	4.3474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.242	C1	C2	Cl6	111.895
C2	C1	O3	124.242	C2	C1	Cl5	111.895
O3	C1	Cl5	123.864	O4	C2	Cl6	123.864

All results from a given calculation for ClCOClCO (Oxalyl chloride)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.241
2	C	0.241
3	O	-0.293
4	O	-0.293
5	Cl	0.052
6	Cl	0.052

	x	y	z
x	9.193	2.220	0.000
y	2.220	7.648	0.000
z	0.000	0.000	3.233

<r²>	246.490
(<r²>)^1/2	15.700