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	hartrees
Energy at 0K	-1147.929432
Energy at 298.15K	-1147.933507
HF Energy	-1147.929432
Nuclear repulsion energy	451.670798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	3100	0.00
2	A_g	1613	1593	0.00
3	A_g	1148	1134	0.00
4	A_g	1115	1102	0.00
5	A_g	755	746	0.00
6	A_g	330	326	0.00
7	A_u	928	917	0.00
8	A_u	410	405	0.00
9	B_1g	786	776	0.00
10	B_1u	3125	3087	0.16
11	B_1u	1465	1447	144.30
12	B_1u	1084	1070	96.43
13	B_1u	998	986	53.10
14	B_1u	555	548	34.59
15	B_2g	914	903	0.00
16	B_2g	691	683	0.00
17	B_2g	289	285	0.00
18	B_2u	3137	3099	0.61
19	B_2u	1412	1394	4.99
20	B_2u	1372	1355	1.17
21	B_2u	1085	1072	8.79
22	B_2u	220	217	0.39
23	B_3g	3127	3088	0.00
24	B_3g	1610	1590	0.00
25	B_3g	1251	1235	0.00
26	B_3g	621	614	0.00
27	B_3g	351	347	0.00
28	B_3u	792	782	52.33
29	B_3u	481	475	33.69
30	B_3u	99	98	0.27

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.205	0.692
C4	-1.205	0.692
C5	-1.205	-0.692
C6	1.205	-0.692
Cl7	0.000	3.102
Cl8	0.000	-3.102
H9	2.145	1.248
H10	-2.145	1.248
H11	-2.145	-1.248
H12	2.145	-1.248

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7481	1.3846	1.3846	2.3915	2.3915	1.7283	4.4764	2.1485	2.1485	3.3876	3.3876
C2	2.7481		2.3915	2.3915	1.3846	1.3846	4.4764	1.7283	3.3876	3.3876	2.1485	2.1485
C3	1.3846	2.3915		2.4095	2.7785	1.3835	2.6949	3.9808	1.0923	3.3954	3.8707	2.1556
C4	1.3846	2.3915	2.4095		1.3835	2.7785	2.6949	3.9808	3.3954	1.0923	2.1556	3.8707
C5	2.3915	1.3846	2.7785	1.3835		2.4095	3.9808	2.6949	3.8707	2.1556	1.0923	3.3954
C6	2.3915	1.3846	1.3835	2.7785	2.4095		3.9808	2.6949	2.1556	3.8707	3.3954	1.0923
Cl7	1.7283	4.4764	2.6949	2.6949	3.9808	3.9808		6.2047	2.8352	2.8352	4.8504	4.8504
Cl8	4.4764	1.7283	3.9808	3.9808	2.6949	2.6949	6.2047		4.8504	4.8504	2.8352	2.8352
H9	2.1485	3.3876	1.0923	3.3954	3.8707	2.1556	2.8352	4.8504		4.2895	4.9629	2.4961
H10	2.1485	3.3876	3.3954	1.0923	2.1556	3.8707	2.8352	4.8504	4.2895		2.4961	4.9629
H11	3.3876	2.1485	3.8707	2.1556	1.0923	3.3954	4.8504	2.8352	4.9629	2.4961		4.2895
H12	3.3876	2.1485	2.1556	3.8707	3.3954	1.0923	4.8504	2.8352	2.4961	4.9629	4.2895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.525	C1	C3	H9	119.858
C1	C4	C5	119.525	C1	C4	H10	119.858
C2	C5	C4	119.525	C2	C5	H11	119.858
C2	C6	C3	119.525	C2	C6	H12	119.858
C3	C1	C4	120.950	C3	C1	Cl7	119.525
C3	C6	H12	120.617	C4	C1	Cl7	119.525
C4	C5	H11	120.617	C5	C2	C6	120.950
C5	C2	Cl8	119.525	C5	C4	H10	120.617
C6	C2	Cl8	119.525	C6	C3	H9	120.617

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

using model chemistry: LSDA/6-311G**

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	C	0.004
4	C	0.004
5	C	0.004
6	C	0.004
7	Cl	-0.011
8	Cl	-0.011
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156

<r²>	458.604
(<r²>)^1/2	21.415

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

using model chemistry: LSDA/6-311G**

States and conformations

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