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	hartrees
Energy at 0K	-1147.075041
Energy at 298.15K	-1147.075522
HF Energy	-1147.075041
Nuclear repulsion energy	326.467129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1870	1792	0.00
2	A_g	1089	1044	0.00
3	A_g	623	597	0.00
4	A_g	433	415	0.00
5	A_g	288	276	0.00
6	A_u	389	373	16.19
7	A_u	20	19	0.86
8	B_g	736	705	0.00
9	B_u	1896	1817	448.36
10	B_u	781	748	520.74
11	B_u	498	477	6.08
12	B_u	203	194	4.10

Atom	x (Å)	y (Å)
C1	-0.172	0.755
C2	0.172	-0.755
O3	-1.272	1.192
O4	1.272	-1.192
Cl5	1.272	1.751
Cl6	-1.272	-1.751

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5490	1.1832	2.4235	1.7533	2.7367
C2	1.5490		2.4235	1.1832	2.7367	1.7533
O3	1.1832	2.4235		3.4853	2.6038	2.9424
O4	2.4235	1.1832	3.4853		2.9424	2.6038
Cl5	1.7533	2.7367	2.6038	2.9424		4.3276
Cl6	2.7367	1.7533	2.9424	2.6038	4.3276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.459	C1	C2	Cl6	111.782
C2	C1	O3	124.459	C2	C1	Cl5	111.782
O3	C1	Cl5	123.758	O4	C2	Cl6	123.758

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

using model chemistry: mPW1PW91/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	0.331
2	C	0.331
3	O	-0.343
4	O	-0.343
5	Cl	0.012
6	Cl	0.012

	x	y	z
x	10.609	1.914	0.000
y	1.914	9.767	0.000
z	0.000	0.000	5.637

<r²>	244.478
(<r²>)^1/2	15.636