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	hartrees
Energy at 0K	-1147.128374
Energy at 298.15K	-1147.128744
HF Energy	-1147.128374
Nuclear repulsion energy	324.412264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1813	1754	0.00
2	A_g	1042	1008	0.00
3	A_g	604	584	0.00
4	A_g	417	403	0.00
5	A_g	279	270	0.00
6	A_u	375	363	14.62
7	A_u	19	18	0.70
8	B_g	714	691	0.00
9	B_u	1843	1783	425.25
10	B_u	747	723	522.02
11	B_u	478	463	7.45
12	B_u	195	188	3.78

Atom	x (Å)	y (Å)
C1	-0.176	0.756
C2	0.176	-0.756
O3	-1.282	1.197
O4	1.282	-1.197
Cl5	1.282	1.760
Cl6	-1.282	-1.760

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5529	1.1902	2.4368	1.7694	2.7482
C2	1.5529		2.4368	1.1902	2.7482	1.7694
O3	1.1902	2.4368		3.5067	2.6242	2.9564
O4	2.4368	1.1902	3.5067		2.9564	2.6242
Cl5	1.7694	2.7482	2.6242	2.9564		4.3538
Cl6	2.7482	1.7694	2.9564	2.6242	4.3538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.804	C1	C2	Cl6	111.461
C2	C1	O3	124.804	C2	C1	Cl5	111.461
O3	C1	Cl5	123.735	O4	C2	Cl6	123.735

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

using model chemistry: TPSSh/aug-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	0.351
2	C	0.351
3	O	-0.335
4	O	-0.335
5	Cl	-0.016
6	Cl	-0.016

	x	y	z
x	10.948	2.079	0.000
y	2.079	10.174	0.000
z	0.000	0.000	5.710

<r²>	247.097
(<r²>)^1/2	15.719