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	hartrees
Energy at 0K	-1151.114699
Energy at 298.15K
HF Energy	-1150.673492
Nuclear repulsion energy	449.466703

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.209	0.695
C4	-1.209	0.695
C5	-1.209	-0.695
C6	1.209	-0.695
Cl7	0.000	3.123
Cl8	0.000	-3.123
H9	2.140	1.241
H10	-2.140	1.241
H11	-2.140	-1.241
H12	2.140	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7580	1.3892	1.3892	2.4010	2.4010	1.7441	4.5021	2.1447	2.1447	3.3833	3.3833
C2	2.7580		2.4010	2.4010	1.3892	1.3892	4.5021	1.7441	3.3833	3.3833	2.1447	2.1447
C3	1.3892	2.4010		2.4186	2.7897	1.3904	2.7124	4.0052	1.0793	3.3938	3.8691	2.1487
C4	1.3892	2.4010	2.4186		1.3904	2.7897	2.7124	4.0052	3.3938	1.0793	2.1487	3.8691
C5	2.4010	1.3892	2.7897	1.3904		2.4186	4.0052	2.7124	3.8691	2.1487	1.0793	3.3938
C6	2.4010	1.3892	1.3904	2.7897	2.4186		4.0052	2.7124	2.1487	3.8691	3.3938	1.0793
Cl7	1.7441	4.5021	2.7124	2.7124	4.0052	4.0052		6.2462	2.8499	2.8499	4.8610	4.8610
Cl8	4.5021	1.7441	4.0052	4.0052	2.7124	2.7124	6.2462		4.8610	4.8610	2.8499	2.8499
H9	2.1447	3.3833	1.0793	3.3938	3.8691	2.1487	2.8499	4.8610		4.2805	4.9484	2.4827
H10	2.1447	3.3833	3.3938	1.0793	2.1487	3.8691	2.8499	4.8610	4.2805		2.4827	4.9484
H11	3.3833	2.1447	3.8691	2.1487	1.0793	3.3938	4.8610	2.8499	4.9484	2.4827		4.2805
H12	3.3833	2.1447	2.1487	3.8691	3.3938	1.0793	4.8610	2.8499	2.4827	4.9484	4.2805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.486	C1	C3	H9	120.117
C1	C4	C5	119.486	C1	C4	H10	120.117
C2	C5	C4	119.486	C2	C5	H11	120.117
C2	C6	C3	119.486	C2	C6	H12	120.117
C3	C1	C4	121.029	C3	C1	Cl7	119.486
C3	C6	H12	120.397	C4	C1	Cl7	119.486
C4	C5	H11	120.397	C5	C2	C6	121.029
C5	C2	Cl8	119.486	C5	C4	H10	120.397
C6	C2	Cl8	119.486	C6	C3	H9	120.397

Number	Element	Mulliken
1	C	0.810
2	C	0.810
3	C	-0.721
4	C	-0.721
5	C	-0.721
6	C	-0.721
7	Cl	-0.366
8	Cl	-0.366
9	H	0.498
10	H	0.498
11	H	0.498
12	H	0.498

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: B2PLYP/aug-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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	x	y	z
x	8.874	-0.000	0.000
y	-0.000	14.057	0.000
z	0.000	0.000	21.473

<r²>	463.721
(<r²>)^1/2	21.534

All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)