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	hartrees
Energy at 0K	-1151.321968
Energy at 298.15K	-1151.325938
HF Energy	-1151.321968
Nuclear repulsion energy	444.946419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3142	3125	0.00
2	A_g	1544	1535	0.00
3	A_g	1166	1160	0.00
4	A_g	1062	1056	0.00
5	A_g	725	721	0.00
6	A_g	317	315	0.00
7	A_u	906	901	0.00
8	A_u	405	403	0.00
9	B_1g	804	800	0.00
10	B_1u	3127	3110	2.02
11	B_1u	1454	1446	89.13
12	B_1u	1060	1054	98.70
13	B_1u	990	985	67.45
14	B_1u	520	517	39.66
15	B_2g	924	919	0.00
16	B_2g	686	682	0.00
17	B_2g	287	285	0.00
18	B_2u	3140	3123	3.14
19	B_2u	1372	1365	5.57
20	B_2u	1298	1290	0.04
21	B_2u	1093	1087	5.04
22	B_2u	213	212	1.13
23	B_3g	3128	3111	0.00
24	B_3g	1550	1541	0.00
25	B_3g	1277	1269	0.00
26	B_3g	618	615	0.00
27	B_3g	344	342	0.00
28	B_3u	808	804	40.50
29	B_3u	483	481	8.81
30	B_3u	99	98	0.76

Atom	y (Å)	z (Å)
C1	0.000	1.388
C2	0.000	-1.388
C3	1.221	0.701
C4	-1.221	0.701
C5	-1.221	-0.701
C6	1.221	-0.701
Cl7	0.000	3.156
Cl8	0.000	-3.156
H9	2.161	1.253
H10	-2.161	1.253
H11	-2.161	-1.253
H12	2.161	-1.253

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7764	1.4015	1.4015	2.4200	2.4200	1.7677	4.5442	2.1651	2.1651	3.4123	3.4123
C2	2.7764		2.4200	2.4200	1.4015	1.4015	4.5442	1.7677	3.4123	3.4123	2.1651	2.1651
C3	1.4015	2.4200		2.4428	2.8165	1.4020	2.7420	4.0457	1.0895	3.4270	3.9060	2.1679
C4	1.4015	2.4200	2.4428		1.4020	2.8165	2.7420	4.0457	3.4270	1.0895	2.1679	3.9060
C5	2.4200	1.4015	2.8165	1.4020		2.4428	4.0457	2.7420	3.9060	2.1679	1.0895	3.4270
C6	2.4200	1.4015	1.4020	2.8165	2.4428		4.0457	2.7420	2.1679	3.9060	3.4270	1.0895
Cl7	1.7677	4.5442	2.7420	2.7420	4.0457	4.0457		6.3119	2.8795	2.8795	4.9098	4.9098
Cl8	4.5442	1.7677	4.0457	4.0457	2.7420	2.7420	6.3119		4.9098	4.9098	2.8795	2.8795
H9	2.1651	3.4123	1.0895	3.4270	3.9060	2.1679	2.8795	4.9098		4.3218	4.9955	2.5055
H10	2.1651	3.4123	3.4270	1.0895	2.1679	3.9060	2.8795	4.9098	4.3218		2.5055	4.9955
H11	3.4123	2.1651	3.9060	2.1679	1.0895	3.4270	4.9098	2.8795	4.9955	2.5055		4.3218
H12	3.4123	2.1651	2.1679	3.9060	3.4270	1.0895	4.9098	2.8795	2.5055	4.9955	4.3218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.364	C1	C3	H9	120.211
C1	C4	C5	119.364	C1	C4	H10	120.211
C2	C5	C4	119.364	C2	C5	H11	120.211
C2	C6	C3	119.364	C2	C6	H12	120.211
C3	C1	C4	121.272	C3	C1	Cl7	119.364
C3	C6	H12	120.425	C4	C1	Cl7	119.364
C4	C5	H11	120.425	C5	C2	C6	121.272
C5	C2	Cl8	119.364	C5	C4	H10	120.425
C6	C2	Cl8	119.364	C6	C3	H9	120.425

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.221
2	C	0.221
3	C	-0.127
4	C	-0.127
5	C	-0.127
6	C	-0.127
7	Cl	-0.180
8	Cl	-0.180
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.106

<r²>	471.730
(<r²>)^1/2	21.719

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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