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	hartrees
Energy at 0K	-1147.004241
Energy at 298.15K	-1147.004681
HF Energy	-1147.004241
Nuclear repulsion energy	326.755030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1852	1787	0.00
2	A_g	1056	1019	0.00
3	A_g	614	593	0.00
4	A_g	429	414	0.00
5	A_g	284	274	0.00
6	A_u	388	374	15.77
7	A_u	15	14	0.86
8	B_g	732	707	0.00
9	B_u	1884	1818	445.92
10	B_u	766	740	525.36
11	B_u	493	476	7.33
12	B_u	203	196	3.88

Atom	x (Å)	y (Å)
C1	-0.174	0.757
C2	0.174	-0.757
O3	-1.270	1.190
O4	1.270	-1.190
Cl5	1.270	1.750
Cl6	-1.270	-1.750

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5531	1.1790	2.4240	1.7522	2.7362
C2	1.5531		2.4240	1.1790	2.7362	1.7522
O3	1.1790	2.4240		3.4813	2.6010	2.9404
O4	2.4240	1.1790	3.4813		2.9404	2.6010
Cl5	1.7522	2.7362	2.6010	2.9404		4.3246
Cl6	2.7362	1.7522	2.9404	2.6010	4.3246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.487	C1	C2	Cl6	111.610
C2	C1	O3	124.487	C2	C1	Cl5	111.610
O3	C1	Cl5	123.903	O4	C2	Cl6	123.903

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	0.486
2	C	0.486
3	O	-0.402
4	O	-0.402
5	Cl	-0.084
6	Cl	-0.084

	x	y	z
x	10.767	1.967	0.000
y	1.967	10.016	0.000
z	0.000	0.000	5.794

<r²>	244.069
(<r²>)^1/2	15.623