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	hartrees
Energy at 0K	-1146.923461
Energy at 298.15K	-1146.923897
HF Energy	-1146.923461
Nuclear repulsion energy	325.558356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1851	1786	0.00
2	A_g	1069	1031	0.00
3	A_g	615	593	0.00
4	A_g	427	412	0.00
5	A_g	285	275	0.00
6	A_u	386	372	15.61
7	A_u	15	15	0.80
8	B_g	729	703	0.00
9	B_u	1879	1812	440.56
10	B_u	768	741	520.09
11	B_u	491	474	6.55
12	B_u	201	194	3.94

Atom	x (Å)	y (Å)
C1	-0.173	0.757
C2	0.173	-0.757
O3	-1.275	1.194
O4	1.275	-1.194
Cl5	1.275	1.756
Cl6	-1.275	-1.756

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5523	1.1854	2.4298	1.7598	2.7437
C2	1.5523		2.4298	1.1854	2.7437	1.7598
O3	1.1854	2.4298		3.4941	2.6109	2.9508
O4	2.4298	1.1854	3.4941		2.9508	2.6109
Cl5	1.7598	2.7437	2.6109	2.9508		4.3405
Cl6	2.7437	1.7598	2.9508	2.6109	4.3405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.588	C1	C2	Cl6	111.712
C2	C1	O3	124.588	C2	C1	Cl5	111.712
O3	C1	Cl5	123.700	O4	C2	Cl6	123.700

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

using model chemistry: B3PW91/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	0.309
2	C	0.309
3	O	-0.321
4	O	-0.321
5	Cl	0.011
6	Cl	0.011

	x	y	z
x	10.721	1.989	0.000
y	1.989	9.904	0.000
z	0.000	0.000	5.654

<r²>	245.705
(<r²>)^1/2	15.675