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	hartrees
Energy at 0K	-1146.576321
Energy at 298.15K	-1146.576846
HF Energy	-1146.576321
Nuclear repulsion energy	327.058961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1896	1819	0.00
2	A_g	1083	1039	0.00
3	A_g	628	602	0.00
4	A_g	437	419	0.00
5	A_g	290	278	0.00
6	A_u	392	376	18.41
7	A_u	34	33	0.69
8	B_g	741	711	0.00
9	B_u	1923	1845	474.46
10	B_u	777	746	556.43
11	B_u	504	484	7.85
12	B_u	207	199	4.03

Atom	x (Å)	y (Å)
C1	-0.173	0.756
C2	0.173	-0.756
O3	-1.268	1.189
O4	1.268	-1.189
Cl5	1.268	1.751
Cl6	-1.268	-1.751

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5505	1.1772	2.4206	1.7511	2.7348
C2	1.5505		2.4206	1.1772	2.7348	1.7511
O3	1.1772	2.4206		3.4765	2.5966	2.9401
O4	2.4206	1.1772	3.4765		2.9401	2.5966
Cl5	1.7511	2.7348	2.5966	2.9401		4.3228
Cl6	2.7348	1.7511	2.9401	2.5966	4.3228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.532	C1	C2	Cl6	111.716
C2	C1	O3	124.532	C2	C1	Cl5	111.716
O3	C1	Cl5	123.752	O4	C2	Cl6	123.752

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

using model chemistry: PBE1PBE/6-311G**

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	0.177
2	C	0.177
3	O	-0.189
4	O	-0.189
5	Cl	0.012
6	Cl	0.012

	x	y	z
x	9.379	2.414	0.000
y	2.414	7.759	0.000
z	0.000	0.000	3.116

<r²>	244.184
(<r²>)^1/2	15.626