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	hartrees
Energy at 0K	-1147.034604
Energy at 298.15K	-1147.035018
HF Energy	-1147.034604
Nuclear repulsion energy	324.053139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1868	1790	0.00
2	A_g	1057	1013	0.00
3	A_g	611	585	0.00
4	A_g	423	405	0.00
5	A_g	285	273	0.00
6	A_u	385	369	20.48
7	A_u	32	30	0.56
8	B_g	718	687	0.00
9	B_u	1898	1819	412.35
10	B_u	757	726	522.59
11	B_u	486	465	9.71
12	B_u	205	197	3.75

Atom	x (Å)	y (Å)
C1	-0.175	0.758
C2	0.175	-0.758
O3	-1.280	1.193
O4	1.280	-1.193
Cl5	1.280	1.770
Cl6	-1.280	-1.770

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5567	1.1872	2.4345	1.7723	2.7588
C2	1.5567		2.4345	1.1872	2.7588	1.7723
O3	1.1872	2.4345		3.4998	2.6242	2.9628
O4	2.4345	1.1872	3.4998		2.9628	2.6242
Cl5	1.7723	2.7588	2.6242	2.9628		4.3682
Cl6	2.7588	1.7723	2.9628	2.6242	4.3682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.507	C1	C2	Cl6	111.772
C2	C1	O3	124.507	C2	C1	Cl5	111.772
O3	C1	Cl5	123.721	O4	C2	Cl6	123.721

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

using model chemistry: B3LYPultrafine/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	0.250
2	C	0.250
3	O	-0.298
4	O	-0.298
5	Cl	0.048
6	Cl	0.048

	x	y	z
x	9.220	2.326	0.000
y	2.326	7.886	0.000
z	0.000	0.000	3.256

<r²>	247.861
(<r²>)^1/2	15.744