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	hartrees
Energy at 0K	-1146.466241
Energy at 298.15K	-1146.466747
HF Energy	-1146.466241
Nuclear repulsion energy	326.780445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1903	1809	0.00
2	A_g	1103	1048	0.00
3	A_g	631	600	0.00
4	A_g	437	415	0.00
5	A_g	293	279	0.00
6	A_u	391	371	19.95
7	A_u	36	34	0.74
8	B_g	733	697	0.00
9	B_u	1928	1832	423.44
10	B_u	794	754	518.78
11	B_u	504	479	7.04
12	B_u	208	198	4.05

Atom	x (Å)	y (Å)
C1	-0.169	0.756
C2	0.169	-0.756
O3	-1.272	1.191
O4	1.272	-1.191
Cl5	1.272	1.746
Cl6	-1.272	-1.746

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5491	1.1851	2.4221	1.7486	2.7338
C2	1.5491		2.4221	1.1851	2.7338	1.7486
O3	1.1851	2.4221		3.4846	2.6034	2.9368
O4	2.4221	1.1851	3.4846		2.9368	2.6034
Cl5	1.7486	2.7338	2.6034	2.9368		4.3200
Cl6	2.7338	1.7486	2.9368	2.6034	4.3200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.181	C1	C2	Cl6	111.848
C2	C1	O3	124.181	C2	C1	Cl5	111.848
O3	C1	Cl5	123.971	O4	C2	Cl6	123.971

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

using model chemistry: PBE1PBE/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	0.225
2	C	0.225
3	O	-0.299
4	O	-0.299
5	Cl	0.074
6	Cl	0.074

	x	y	z
x	9.078	2.158	0.000
y	2.158	7.620	0.000
z	0.000	0.000	3.258

<r²>	243.715
(<r²>)^1/2	15.611