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	hartrees
Energy at 0K	-1146.952347
Energy at 298.15K	-1146.952820
HF Energy	-1146.952347
Nuclear repulsion energy	325.985871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1876	1807	0.00
2	A_g	1058	1019	0.00
3	A_g	617	594	0.00
4	A_g	430	414	0.00
5	A_g	286	275	0.00
6	A_u	388	374	17.94
7	A_u	30	29	0.67
8	B_g	733	706	0.00
9	B_u	1905	1835	471.84
10	B_u	761	733	559.08
11	B_u	496	477	9.85
12	B_u	205	197	3.94

Atom	x (Å)	y (Å)
C1	-0.175	0.757
C2	0.175	-0.757
O3	-1.271	1.192
O4	1.271	-1.192
Cl5	1.271	1.759
Cl6	-1.271	-1.759

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5547	1.1785	2.4269	1.7593	2.7446
C2	1.5547		2.4269	1.1785	2.7446	1.7593
O3	1.1785	2.4269		3.4843	2.6043	2.9508
O4	2.4269	1.1785	3.4843		2.9508	2.6043
Cl5	1.7593	2.7446	2.6043	2.9508		4.3404
Cl6	2.7446	1.7593	2.9508	2.6043	4.3404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.662	C1	C2	Cl6	111.677
C2	C1	O3	124.662	C2	C1	Cl5	111.677
O3	C1	Cl5	123.661	O4	C2	Cl6	123.661

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

using model chemistry: B3PW91/6-311G**

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	-0.188
4	O	-0.188
5	Cl	0.012
6	Cl	0.012

	x	y	z
x	9.494	2.511	0.000
y	2.511	7.920	0.000
z	0.000	0.000	3.125

<r²>	245.710
(<r²>)^1/2	15.675