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	hartrees
Energy at 0K	-1146.471172
Energy at 298.15K	-1146.471515
HF Energy	-1146.471172
Nuclear repulsion energy	322.845882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1806	1796	0.00
2	A_g	1005	999	0.00
3	A_g	596	593	0.00
4	A_g	406	403	0.00
5	A_g	278	277	0.00
6	A_u	370	368	12.46
7	A_u	30	30	0.39
8	B_g	703	699	0.00
9	B_u	1833	1822	394.95
10	B_u	731	726	484.33
11	B_u	467	465	10.26
12	B_u	200	198	3.31

Atom	x (Å)	y (Å)
C1	-0.182	0.757
C2	0.182	-0.757
O3	-1.292	1.202
O4	1.292	-1.202
Cl5	1.292	1.761
Cl6	-1.292	-1.761

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5578	1.1957	2.4514	1.7828	2.7527
C2	1.5578		2.4514	1.1957	2.7527	1.7828
O3	1.1957	2.4514		3.5286	2.6430	2.9635
O4	2.4514	1.1957	3.5286		2.9635	2.6430
Cl5	1.7828	2.7527	2.6430	2.9635		4.3685
Cl6	2.7527	1.7828	2.9635	2.6430	4.3685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.307	C1	C2	Cl6	110.796
C2	C1	O3	125.307	C2	C1	Cl5	110.796
O3	C1	Cl5	123.897	O4	C2	Cl6	123.897

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

using model chemistry: PBEPBEultrafine/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	0.061
2	C	0.061
3	O	-0.056
4	O	-0.056
5	Cl	-0.005
6	Cl	-0.005

	x	y	z
x	9.406	2.503	0.000
y	2.503	8.110	0.000
z	0.000	0.000	3.176

<r²>	248.431
(<r²>)^1/2	15.762