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	hartrees
Energy at 0K	-1146.585357
Energy at 298.15K	-1146.585882
HF Energy	-1146.585357
Nuclear repulsion energy	326.647793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1896	1824	0.00
2	A_g	1093	1051	0.00
3	A_g	629	605	0.00
4	A_g	434	417	0.00
5	A_g	292	281	0.00
6	A_u	392	377	17.11
7	A_u	35	34	0.60
8	B_g	742	714	0.00
9	B_u	1919	1846	452.04
10	B_u	782	753	515.04
11	B_u	499	480	6.98
12	B_u	207	199	3.95

Atom	x (Å)	y (Å)
C1	-0.174	0.754
C2	0.174	-0.754
O3	-1.274	1.189
O4	1.274	-1.189
Cl5	1.274	1.746
Cl6	-1.274	-1.746

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5470	1.1826	2.4228	1.7549	2.7305
C2	1.5470		2.4228	1.1826	2.7305	1.7549
O3	1.1826	2.4228		3.4847	2.6072	2.9348
O4	2.4228	1.1826	3.4847		2.9348	2.6072
Cl5	1.7549	2.7305	2.6072	2.9348		4.3217
Cl6	2.7305	1.7549	2.9348	2.6072	4.3217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.605	C1	C2	Cl6	111.422
C2	C1	O3	124.605	C2	C1	Cl5	111.422
O3	C1	Cl5	123.973	O4	C2	Cl6	123.973

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

using model chemistry: HSEh1PBE/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	0.098
2	C	0.098
3	O	-0.089
4	O	-0.089
5	Cl	-0.009
6	Cl	-0.009

	x	y	z
x	8.913	2.171	0.000
y	2.171	7.477	0.000
z	0.000	0.000	3.134

<r²>	243.734
(<r²>)^1/2	15.612