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	hartrees
Energy at 0K	-1146.493366
Energy at 298.15K
HF Energy	-1146.493366
Nuclear repulsion energy	322.850842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1776	1765	0.00
2	A_g	1003	997	0.00
3	A_g	591	587	0.00
4	A_g	405	402	0.00
5	A_g	275	274	0.00
6	A_u	365	363	12.43
7	A_u	8i	8i	0.67
8	B_g	696	692	0.00
9	B_u	1806	1795	404.33
10	B_u	730	726	496.48
11	B_u	467	464	8.35
12	B_u	195	194	3.56

Atom	x (Å)	y (Å)
C1	-0.178	0.759
C2	0.178	-0.759
O3	-1.289	1.205
O4	1.289	-1.205
Cl5	1.289	1.765
Cl6	-1.289	-1.765

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5586	1.1970	2.4510	1.7789	2.7570
C2	1.5586		2.4510	1.1970	2.7570	1.7789
O3	1.1970	2.4510		3.5287	2.6382	2.9693
O4	2.4510	1.1970	3.5287		2.9693	2.6382
Cl5	1.7789	2.7570	2.6382	2.9693		4.3705
Cl6	2.7570	1.7789	2.9693	2.6382	4.3705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.092	C1	C2	Cl6	111.217
C2	C1	O3	125.092	C2	C1	Cl5	111.217
O3	C1	Cl5	123.691	O4	C2	Cl6	123.691

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.303
2	C	0.303
3	O	-0.305
4	O	-0.305
5	Cl	0.002
6	Cl	0.002

	x	y	z
x	11.374	2.263	0.000
y	2.263	10.633	0.000
z	0.000	0.000	5.846

<r²>	249.129
(<r²>)^1/2	15.784