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	hartrees
Energy at 0K	-1146.550567
Energy at 298.15K	-1146.551054
HF Energy	-1146.550567
Nuclear repulsion energy	326.642748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1871	1799	0.00
2	A_g	1093	1051	0.00
3	A_g	625	601	0.00
4	A_g	434	417	0.00
5	A_g	289	278	0.00
6	A_u	388	373	15.97
7	A_u	21	20	0.87
8	B_g	736	707	0.00
9	B_u	1896	1824	446.65
10	B_u	785	754	517.37
11	B_u	499	479	5.97
12	B_u	203	195	4.12

Atom	x (Å)	y (Å)
C1	-0.171	0.755
C2	0.171	-0.755
O3	-1.272	1.192
O4	1.272	-1.192
Cl5	1.272	1.748
Cl6	-1.272	-1.748

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5485	1.1839	2.4235	1.7513	2.7341
C2	1.5485		2.4235	1.1839	2.7341	1.7513
O3	1.1839	2.4235		3.4860	2.6030	2.9400
O4	2.4235	1.1839	3.4860		2.9400	2.6030
Cl5	1.7513	2.7341	2.6030	2.9400		4.3229
Cl6	2.7341	1.7513	2.9400	2.6030	4.3229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.442	C1	C2	Cl6	111.755
C2	C1	O3	124.442	C2	C1	Cl5	111.755
O3	C1	Cl5	123.803	O4	C2	Cl6	123.803

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

using model chemistry: PBE1PBE/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	0.345
2	C	0.345
3	O	-0.350
4	O	-0.350
5	Cl	0.005
6	Cl	0.005

	x	y	z
x	10.612	1.904	0.000
y	1.904	9.755	0.000
z	0.000	0.000	5.633

<r²>	244.187
(<r²>)^1/2	15.626