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	hartrees
Energy at 0K	-1147.136572
Energy at 298.15K	-1147.137072
HF Energy	-1147.136572
Nuclear repulsion energy	327.157211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1873	1794	0.00
2	A_g	1091	1045	0.00
3	A_g	625	599	0.00
4	A_g	434	415	0.00
5	A_g	288	276	0.00
6	A_u	387	371	16.22
7	A_u	30	29	0.89
8	B_g	733	703	0.00
9	B_u	1899	1819	451.91
10	B_u	783	750	521.06
11	B_u	498	477	6.16
12	B_u	203	194	4.06

Atom	x (Å)	y (Å)
C1	-0.171	0.754
C2	0.171	-0.754
O3	-1.271	1.188
O4	1.271	-1.188
Cl5	1.271	1.744
Cl6	-1.271	-1.744

	C1	C2	O3	O4	Cl5	Cl6
C1		1.5460	1.1821	2.4188	1.7494	2.7289
C2	1.5460		2.4188	1.1821	2.7289	1.7494
O3	1.1821	2.4188		3.4793	2.6017	2.9319
O4	2.4188	1.1821	3.4793		2.9319	2.6017
Cl5	1.7494	2.7289	2.6017	2.9319		4.3156
Cl6	2.7289	1.7494	2.9319	2.6017	4.3156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.369	C1	C2	Cl6	111.659
C2	C1	O3	124.369	C2	C1	Cl5	111.659
O3	C1	Cl5	123.972	O4	C2	Cl6	123.972

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

using model chemistry: B1B95/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	0.288
2	C	0.288
3	O	-0.312
4	O	-0.312
5	Cl	0.024
6	Cl	0.024

	x	y	z
x	10.571	1.912	0.000
y	1.912	9.714	0.000
z	0.000	0.000	5.599

<r²>	243.347
(<r²>)^1/2	15.600