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	hartrees
Energy at 0K	-1147.120165
Energy at 298.15K	-1147.120564
HF Energy	-1147.120165
Nuclear repulsion energy	323.832029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1834	1780	0.00
2	A_g	1047	1016	0.00
3	A_g	604	586	0.00
4	A_g	420	407	0.00
5	A_g	281	272	0.00
6	A_u	385	373	16.35
7	A_u	17	16	0.73
8	B_g	723	702	0.00
9	B_u	1865	1810	444.83
10	B_u	748	726	527.20
11	B_u	482	468	8.33
12	B_u	201	195	3.81

Atom	x (Å)	y (Å)
C1	-0.176	0.758
C2	0.176	-0.758
O3	-1.279	1.195
O4	1.279	-1.195
Cl5	1.279	1.774
Cl6	-1.279	-1.774

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5575	1.1858	2.4358	1.7748	2.7623
C2	1.5575		2.4358	1.1858	2.7623	1.7748
O3	1.1858	2.4358		3.5004	2.6229	2.9689
O4	2.4358	1.1858	3.5004		2.9689	2.6229
Cl5	1.7748	2.7623	2.6229	2.9689		4.3743
Cl6	2.7623	1.7748	2.9689	2.6229	4.3743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.677	C1	C2	Cl6	111.815
C2	C1	O3	124.677	C2	C1	Cl5	111.815
O3	C1	Cl5	123.508	O4	C2	Cl6	123.508

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

using model chemistry: B3LYPultrafine/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	0.278
2	C	0.278
3	O	-0.294
4	O	-0.294
5	Cl	0.016
6	Cl	0.016

	x	y	z
x	10.881	2.091	0.000
y	2.091	10.122	0.000
z	0.000	0.000	5.720

<r²>	248.750
(<r²>)^1/2	15.772