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	hartrees
Energy at 0K	-1146.407465
Energy at 298.15K	-1146.407776
HF Energy	-1146.407465
Nuclear repulsion energy	322.861204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1811	1781	0.00
2	A_g	1010	994	0.00
3	A_g	596	586	0.00
4	A_g	407	401	0.00
5	A_g	279	274	0.00
6	A_u	368	362	15.10
7	A_u	29	29	0.46
8	B_g	693	681	0.00
9	B_u	1839	1809	375.93
10	B_u	736	724	495.05
11	B_u	470	462	10.54
12	B_u	200	197	3.42

Atom	x (Å)	y (Å)
C1	-0.178	0.759
C2	0.178	-0.759
O3	-1.290	1.203
O4	1.290	-1.203
Cl5	1.290	1.763
Cl6	-1.290	-1.763

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5595	1.1977	2.4508	1.7786	2.7563
C2	1.5595		2.4508	1.1977	2.7563	1.7786
O3	1.1977	2.4508		3.5284	2.6409	2.9656
O4	2.4508	1.1977	3.5284		2.9656	2.6409
Cl5	1.7786	2.7563	2.6409	2.9656		4.3690
Cl6	2.7563	1.7786	2.9656	2.6409	4.3690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.947	C1	C2	Cl6	111.150
C2	C1	O3	124.947	C2	C1	Cl5	111.150
O3	C1	Cl5	123.903	O4	C2	Cl6	123.903

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

using model chemistry: PBEPBEultrafine/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>	248.593
(<r²>)^1/2	15.767