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	hartrees
Energy at 0K	-1146.971463
Energy at 298.15K	-1146.971890
HF Energy	-1146.971463
Nuclear repulsion energy	325.487980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1868	1801	0.00
2	A_g	1051	1014	0.00
3	A_g	613	591	0.00
4	A_g	428	413	0.00
5	A_g	284	274	0.00
6	A_u	387	373	17.34
7	A_u	13	12	0.82
8	B_g	726	700	0.00
9	B_u	1900	1832	467.60
10	B_u	763	736	529.25
11	B_u	495	477	9.71
12	B_u	205	198	3.53

Atom	x (Å)	y (Å)
C1	-0.176	0.758
C2	0.176	-0.758
O3	-1.272	1.190
O4	1.272	-1.190
Cl5	1.272	1.764
Cl6	-1.272	-1.764

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5563	1.1783	2.4279	1.7640	2.7502
C2	1.5563		2.4279	1.1783	2.7502	1.7640
O3	1.1783	2.4279		3.4848	2.6087	2.9548
O4	2.4279	1.1783	3.4848		2.9548	2.6087
Cl5	1.7640	2.7502	2.6087	2.9548		4.3507
Cl6	2.7502	1.7640	2.9548	2.6087	4.3507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.629	C1	C2	Cl6	111.693
C2	C1	O3	124.629	C2	C1	Cl5	111.693
O3	C1	Cl5	123.678	O4	C2	Cl6	123.678

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

using model chemistry: B3PW91/TZVP

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	0.169
2	C	0.169
3	O	-0.145
4	O	-0.145
5	Cl	-0.024
6	Cl	-0.024

	x	y	z
x	9.843	2.139	0.000
y	2.139	8.197	0.000
z	0.000	0.000	4.047

<r²>	246.346
(<r²>)^1/2	15.695