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	hartrees
Energy at 0K	-1147.000230
Energy at 298.15K	-1147.000685
HF Energy	-1147.000230
Nuclear repulsion energy	326.748311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1859	1787	0.00
2	A_g	1059	1018	0.00
3	A_g	615	592	0.00
4	A_g	429	413	0.00
5	A_g	284	273	0.00
6	A_u	389	374	16.70
7	A_u	20	19	0.80
8	B_g	734	706	0.00
9	B_u	1890	1817	441.33
10	B_u	767	738	527.71
11	B_u	494	475	7.53
12	B_u	204	196	3.72

Atom	x (Å)	y (Å)
C1	-0.174	0.756
C2	0.174	-0.756
O3	-1.270	1.190
O4	1.270	-1.190
Cl5	1.270	1.750
Cl6	-1.270	-1.750

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5519	1.1790	2.4235	1.7531	2.7354
C2	1.5519		2.4235	1.1790	2.7354	1.7531
O3	1.1790	2.4235		3.4811	2.6016	2.9398
O4	2.4235	1.1790	3.4811		2.9398	2.6016
Cl5	1.7531	2.7354	2.6016	2.9398		4.3247
Cl6	2.7354	1.7531	2.9398	2.6016	4.3247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.538	C1	C2	Cl6	111.575
C2	C1	O3	124.538	C2	C1	Cl5	111.575
O3	C1	Cl5	123.887	O4	C2	Cl6	123.887

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

using model chemistry: B3PW91/cc-pVTZ

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	0.183
2	C	0.183
3	O	-0.138
4	O	-0.138
5	Cl	-0.045
6	Cl	-0.045

	x	y	z
x	9.845	2.142	0.000
y	2.142	8.737	0.000
z	0.000	0.000	4.358

<r²>	243.939
(<r²>)^1/2	15.619