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	hartrees
Energy at 0K	-1147.121877
Energy at 298.15K	-1147.122353
HF Energy	-1147.121877
Nuclear repulsion energy	326.395639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1886	1799	0.00
2	A_g	1072	1022	0.00
3	A_g	621	593	0.00
4	A_g	434	414	0.00
5	A_g	287	274	0.00
6	A_u	391	373	17.89
7	A_u	18	17	0.88
8	B_g	733	700	0.00
9	B_u	1916	1828	472.37
10	B_u	777	741	529.83
11	B_u	502	479	8.14
12	B_u	207	198	3.65

Atom	x (Å)	y (Å)
C1	-0.175	0.757
C2	0.175	-0.757
O3	-1.269	1.188
O4	1.269	-1.188
Cl5	1.269	1.759
Cl6	-1.269	-1.759

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5534	1.1763	2.4220	1.7571	2.7433
C2	1.5534		2.4220	1.1763	2.7433	1.7571
O3	1.1763	2.4220		3.4766	2.6013	2.9466
O4	2.4220	1.1763	3.4766		2.9466	2.6013
Cl5	1.7571	2.7433	2.6013	2.9466		4.3373
Cl6	2.7433	1.7571	2.9466	2.6013	4.3373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.484	C1	C2	Cl6	111.776
C2	C1	O3	124.484	C2	C1	Cl5	111.776
O3	C1	Cl5	123.740	O4	C2	Cl6	123.740

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

using model chemistry: mPW1PW91/TZVP

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	0.169
2	C	0.169
3	O	-0.145
4	O	-0.145
5	Cl	-0.025
6	Cl	-0.025

	x	y	z
x	9.715	2.060	0.000
y	2.060	8.046	0.000
z	0.000	0.000	4.020

<r²>	245.085
(<r²>)^1/2	15.655