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	hartrees
Energy at 0K	-1146.685047
Energy at 298.15K	-1146.685530
HF Energy	-1146.685047
Nuclear repulsion energy	327.651972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1868	1796	0.00
2	A_g	1075	1034	0.00
3	A_g	623	599	0.00
4	A_g	434	418	0.00
5	A_g	287	276	0.00
6	A_u	390	375	16.24
7	A_u	18	18	0.91
8	B_g	739	711	0.00
9	B_u	1898	1826	450.74
10	B_u	779	749	523.69
11	B_u	500	481	6.52
12	B_u	205	197	4.05

Atom	x (Å)	y (Å)
C1	-0.172	0.755
C2	0.172	-0.755
O3	-1.267	1.188
O4	1.267	-1.188
Cl5	1.267	1.743
Cl6	-1.267	-1.743

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5494	1.1776	2.4182	1.7458	2.7282
C2	1.5494		2.4182	1.1776	2.7282	1.7458
O3	1.1776	2.4182		3.4739	2.5949	2.9310
O4	2.4182	1.1776	3.4739		2.9310	2.5949
Cl5	1.7458	2.7282	2.5949	2.9310		4.3105
Cl6	2.7282	1.7458	2.9310	2.5949	4.3105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.370	C1	C2	Cl6	111.632
C2	C1	O3	124.370	C2	C1	Cl5	111.632
O3	C1	Cl5	123.998	O4	C2	Cl6	123.998

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

using model chemistry: HSEh1PBE/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	0.454
2	C	0.454
3	O	-0.388
4	O	-0.388
5	Cl	-0.067
6	Cl	-0.067

	x	y	z
x	10.677	1.910	0.000
y	1.910	9.895	0.000
z	0.000	0.000	5.770

<r²>	242.857
(<r²>)^1/2	15.584