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	hartrees
Energy at 0K	-1151.396928
Energy at 298.15K	-1151.401164
HF Energy	-1151.396928
Nuclear repulsion energy	450.494001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3094	0.00
2	A_g	1630	1568	0.00
3	A_g	1194	1148	0.00
4	A_g	1118	1075	0.00
5	A_g	761	732	0.00
6	A_g	332	319	0.00
7	A_u	984	946	0.00
8	A_u	421	405	0.00
9	B_1g	833	801	0.00
10	B_1u	3203	3080	1.20
11	B_1u	1511	1453	109.57
12	B_1u	1110	1067	101.75
13	B_1u	1029	990	46.77
14	B_1u	553	532	34.25
15	B_2g	971	934	0.00
16	B_2g	720	692	0.00
17	B_2g	300	288	0.00
18	B_2u	3216	3093	0.94
19	B_2u	1428	1373	6.40
20	B_2u	1330	1279	0.05
21	B_2u	1123	1080	6.93
22	B_2u	220	212	0.88
23	B_3g	3204	3081	0.00
24	B_3g	1626	1563	0.00
25	B_3g	1314	1264	0.00
26	B_3g	637	613	0.00
27	B_3g	353	339	0.00
28	B_3u	845	813	53.72
29	B_3u	498	479	18.03
30	B_3u	103	99	0.46

Atom	y (Å)	z (Å)
C1	0.000	1.377
C2	0.000	-1.377
C3	1.206	0.693
C4	-1.206	0.693
C5	-1.206	-0.693
C6	1.206	-0.693
Cl7	0.000	3.115
Cl8	0.000	-3.115
H9	2.139	1.240
H10	-2.139	1.240
H11	-2.139	-1.240
H12	2.139	-1.240

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7545	1.3868	1.3868	2.3964	2.3964	1.7378	4.4923	2.1438	2.1438	3.3806	3.3806
C2	2.7545		2.3964	2.3964	1.3868	1.3868	4.4923	1.7378	3.3806	3.3806	2.1438	2.1438
C3	1.3868	2.3964		2.4127	2.7828	1.3867	2.7055	3.9949	1.0815	3.3901	3.8643	2.1470
C4	1.3868	2.3964	2.4127		1.3867	2.7828	2.7055	3.9949	3.3901	1.0815	2.1470	3.8643
C5	2.3964	1.3868	2.7828	1.3867		2.4127	3.9949	2.7055	3.8643	2.1470	1.0815	3.3901
C6	2.3964	1.3868	1.3867	2.7828	2.4127		3.9949	2.7055	2.1470	3.8643	3.3901	1.0815
Cl7	1.7378	4.4923	2.7055	2.7055	3.9949	3.9949		6.2301	2.8446	2.8446	4.8524	4.8524
Cl8	4.4923	1.7378	3.9949	3.9949	2.7055	2.7055	6.2301		4.8524	4.8524	2.8446	2.8446
H9	2.1438	3.3806	1.0815	3.3901	3.8643	2.1470	2.8446	4.8524		4.2787	4.9458	2.4806
H10	2.1438	3.3806	3.3901	1.0815	2.1470	3.8643	2.8446	4.8524	4.2787		2.4806	4.9458
H11	3.3806	2.1438	3.8643	2.1470	1.0815	3.3901	4.8524	2.8446	4.9458	2.4806		4.2787
H12	3.3806	2.1438	2.1470	3.8643	3.3901	1.0815	4.8524	2.8446	2.4806	4.9458	4.2787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.551	C1	C3	H9	120.069
C1	C4	C5	119.551	C1	C4	H10	120.069
C2	C5	C4	119.551	C2	C5	H11	120.069
C2	C6	C3	119.551	C2	C6	H12	120.069
C3	C1	C4	120.899	C3	C1	Cl7	119.551
C3	C6	H12	120.380	C4	C1	Cl7	119.551
C4	C5	H11	120.380	C5	C2	C6	120.899
C5	C2	Cl8	119.551	C5	C4	H10	120.380
C6	C2	Cl8	119.551	C6	C3	H9	120.380

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

using model chemistry: B3PW91/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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Number	Element	Mulliken
1	C	0.034
2	C	0.034
3	C	-0.088
4	C	-0.088
5	C	-0.088
6	C	-0.088
7	Cl	-0.111
8	Cl	-0.111
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127

<r²>	460.960
(<r²>)^1/2	21.470

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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