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	hartrees
Energy at 0K	-1151.235547
Energy at 298.15K	-1151.239846
HF Energy	-1151.235547
Nuclear repulsion energy	443.775117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3280	3280	0.00
2	A_g	1668	1668	0.00
3	A_g	1244	1244	0.00
4	A_g	1135	1135	0.00
5	A_g	768	768	0.00
6	A_g	331	331	0.00
7	A_u	1035	1035	0.00
8	A_u	436	436	0.00
9	B_1g	880	880	0.00
10	B_1u	3263	3263	0.45
11	B_1u	1554	1554	104.74
12	B_1u	1134	1134	87.06
13	B_1u	1056	1056	79.82
14	B_1u	535	535	36.95
15	B_2g	1028	1028	0.00
16	B_2g	745	745	0.00
17	B_2g	303	303	0.00
18	B_2u	3277	3277	1.26
19	B_2u	1459	1459	7.49
20	B_2u	1356	1356	1.70
21	B_2u	1165	1165	4.94
22	B_2u	216	216	2.03
23	B_3g	3264	3264	0.00
24	B_3g	1674	1674	0.00
25	B_3g	1368	1368	0.00
26	B_3g	661	661	0.00
27	B_3g	355	355	0.00
28	B_3u	884	884	78.68
29	B_3u	516	516	25.12
30	B_3u	101	101	1.21

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.215	0.698
C4	-1.215	0.698
C5	-1.215	-0.698
C6	1.215	-0.698
Cl7	0.000	3.180
Cl8	0.000	-3.180
H9	2.148	1.246
H10	-2.148	1.246
H11	-2.148	-1.246
H12	2.148	-1.246

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7472	1.3898	1.3898	2.4013	2.4013	1.8064	4.5536	2.1520	2.1520	3.3875	3.3875
C2	2.7472		2.4013	2.4013	1.3898	1.3898	4.5536	1.8064	3.3875	3.3875	2.1520	2.1520
C3	1.3898	2.4013		2.4290	2.8016	1.3959	2.7632	4.0637	1.0825	3.4070	3.8840	2.1562
C4	1.3898	2.4013	2.4290		1.3959	2.8016	2.7632	4.0637	3.4070	1.0825	2.1562	3.8840
C5	2.4013	1.3898	2.8016	1.3959		2.4290	4.0637	2.7632	3.8840	2.1562	1.0825	3.4070
C6	2.4013	1.3898	1.3959	2.8016	2.4290		4.0637	2.7632	2.1562	3.8840	3.4070	1.0825
Cl7	1.8064	4.5536	2.7632	2.7632	4.0637	4.0637		6.3599	2.8907	2.8907	4.9194	4.9194
Cl8	4.5536	1.8064	4.0637	4.0637	2.7632	2.7632	6.3599		4.9194	4.9194	2.8907	2.8907
H9	2.1520	3.3875	1.0825	3.4070	3.8840	2.1562	2.8907	4.9194		4.2964	4.9665	2.4913
H10	2.1520	3.3875	3.4070	1.0825	2.1562	3.8840	2.8907	4.9194	4.2964		2.4913	4.9665
H11	3.3875	2.1520	3.8840	2.1562	1.0825	3.4070	4.9194	2.8907	4.9665	2.4913		4.2964
H12	3.3875	2.1520	2.1562	3.8840	3.4070	1.0825	4.9194	2.8907	2.4913	4.9665	4.2964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.087	C1	C3	H9	120.519
C1	C4	C5	119.087	C1	C4	H10	120.519
C2	C5	C4	119.087	C2	C5	H11	120.519
C2	C6	C3	119.087	C2	C6	H12	120.519
C3	C1	C4	121.826	C3	C1	Cl7	119.087
C3	C6	H12	120.394	C4	C1	Cl7	119.087
C4	C5	H11	120.394	C5	C2	C6	121.826
C5	C2	Cl8	119.087	C5	C4	H10	120.394
C6	C2	Cl8	119.087	C6	C3	H9	120.394

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

using model chemistry: wB97X-D/6-31G

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	-0.275
2	C	-0.275
3	C	-0.124
4	C	-0.124
5	C	-0.124
6	C	-0.124
7	Cl	0.104
8	Cl	0.104
9	H	0.210
10	H	0.210
11	H	0.210
12	H	0.210

<r²>	476.371
(<r²>)^1/2	21.826

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

using model chemistry: wB97X-D/6-31G

States and conformations

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