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	hartrees
Energy at 0K	-1146.407458
Energy at 298.15K	-1146.407779
HF Energy	-1146.407458
Nuclear repulsion energy	322.855390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1811	1786	0.00
2	A_g	1010	996	0.00
3	A_g	595	587	0.00
4	A_g	407	401	0.00
5	A_g	279	275	0.00
6	A_u	367	362	15.11
7	A_u	29	28	0.46
8	B_g	692	683	0.00
9	B_u	1840	1815	375.62
10	B_u	736	726	494.81
11	B_u	469	463	10.75
12	B_u	200	197	3.46

Atom	x (Å)	y (Å)
C1	-0.178	0.759
C2	0.178	-0.759
O3	-1.291	1.203
O4	1.291	-1.203
Cl5	1.291	1.763
Cl6	-1.291	-1.763

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5593	1.1977	2.4507	1.7788	2.7561
C2	1.5593		2.4507	1.1977	2.7561	1.7788
O3	1.1977	2.4507		3.5284	2.6411	2.9655
O4	2.4507	1.1977	3.5284		2.9655	2.6411
Cl5	1.7788	2.7561	2.6411	2.9655		4.3692
Cl6	2.7561	1.7788	2.9655	2.6411	4.3692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.958	C1	C2	Cl6	111.137
C2	C1	O3	124.958	C2	C1	Cl5	111.137
O3	C1	Cl5	123.905	O4	C2	Cl6	123.905

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

using model chemistry: PBEPBE/6-31G**

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	0.204
2	C	0.204
3	O	-0.269
4	O	-0.269
5	Cl	0.065
6	Cl	0.065

	x	y	z
x	9.619	2.535	0.000
y	2.535	8.318	0.000
z	0.000	0.000	3.300

<r²>	248.599
(<r²>)^1/2	15.767