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	hartrees
Energy at 0K	-1145.651795
Energy at 298.15K	-1145.656125
HF Energy	-1145.651795
Nuclear repulsion energy	444.437566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3278	3278	0.00
2	A_g	1644	1644	0.00
3	A_g	1252	1252	0.00
4	A_g	1133	1133	0.00
5	A_g	769	769	0.00
6	A_g	332	332	0.00
7	A_u	1049	1049	0.00
8	A_u	443	443	0.00
9	B_1g	884	884	0.00
10	B_1u	3262	3262	0.43
11	B_1u	1555	1555	104.37
12	B_1u	1132	1132	98.80
13	B_1u	1075	1075	60.96
14	B_1u	529	529	36.92
15	B_2g	1049	1049	0.00
16	B_2g	768	768	0.00
17	B_2g	309	309	0.00
18	B_2u	3275	3275	1.11
19	B_2u	1456	1456	10.05
20	B_2u	1320	1320	2.84
21	B_2u	1164	1164	4.81
22	B_2u	209	209	1.96
23	B_3g	3263	3263	0.00
24	B_3g	1655	1655	0.00
25	B_3g	1382	1382	0.00
26	B_3g	674	674	0.00
27	B_3g	343	343	0.00
28	B_3u	896	896	85.78
29	B_3u	517	517	33.29
30	B_3u	103	103	1.05

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
Cl7	0.000	3.177
Cl8	0.000	-3.177
H9	2.142	1.248
H10	-2.142	1.248
H11	-2.142	-1.248
H12	2.142	-1.248

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7302	1.3841	1.3841	2.3914	2.3914	1.8119	4.5420	2.1450	2.1450	3.3789	3.3789
C2	2.7302		2.3914	2.3914	1.3841	1.3841	4.5420	1.8119	3.3789	3.3789	2.1450	2.1450
C3	1.3841	2.3914		2.4238	2.7955	1.3929	2.7607	4.0585	1.0813	3.3988	3.8768	2.1556
C4	1.3841	2.3914	2.4238		1.3929	2.7955	2.7607	4.0585	3.3988	1.0813	2.1556	3.8768
C5	2.3914	1.3841	2.7955	1.3929		2.4238	4.0585	2.7607	3.8768	2.1556	1.0813	3.3988
C6	2.3914	1.3841	1.3929	2.7955	2.4238		4.0585	2.7607	2.1556	3.8768	3.3988	1.0813
Cl7	1.8119	4.5420	2.7607	2.7607	4.0585	4.0585		6.3539	2.8822	2.8822	4.9163	4.9163
Cl8	4.5420	1.8119	4.0585	4.0585	2.7607	2.7607	6.3539		4.9163	4.9163	2.8822	2.8822
H9	2.1450	3.3789	1.0813	3.3988	3.8768	2.1556	2.8822	4.9163		4.2836	4.9581	2.4966
H10	2.1450	3.3789	3.3988	1.0813	2.1556	3.8768	2.8822	4.9163	4.2836		2.4966	4.9581
H11	3.3789	2.1450	3.8768	2.1556	1.0813	3.3988	4.9163	2.8822	4.9581	2.4966		4.2836
H12	3.3789	2.1450	2.1556	3.8768	3.3988	1.0813	4.9163	2.8822	2.4966	4.9581	4.2836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.887	C1	C3	H9	120.426
C1	C4	C5	118.887	C1	C4	H10	120.426
C2	C5	C4	118.887	C2	C5	H11	120.426
C2	C6	C3	118.887	C2	C6	H12	120.426
C3	C1	C4	122.225	C3	C1	Cl7	118.887
C3	C6	H12	120.687	C4	C1	Cl7	118.887
C4	C5	H11	120.687	C5	C2	C6	122.225
C5	C2	Cl8	118.887	C5	C4	H10	120.687
C6	C2	Cl8	118.887	C6	C3	H9	120.687

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

using model chemistry: wB97X-D/3-21G

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	-0.304
2	C	-0.304
3	C	-0.175
4	C	-0.175
5	C	-0.175
6	C	-0.175
7	Cl	0.125
8	Cl	0.125
9	H	0.264
10	H	0.264
11	H	0.264
12	H	0.264

<r²>	475.375
(<r²>)^1/2	21.803

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

using model chemistry: wB97X-D/3-21G

States and conformations

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