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	hartrees
Energy at 0K	-1148.596794
Energy at 298.15K	-1148.601437
HF Energy	-1148.596794
Nuclear repulsion energy	451.201358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3374	3065	0.00
2	A_g	1773	1611	0.00
3	A_g	1286	1168	0.00
4	A_g	1189	1080	0.00
5	A_g	810	736	0.00
6	A_g	354	322	0.00
7	A_u	1097	997	0.00
8	A_u	459	417	0.00
9	B_1g	929	844	0.00
10	B_1u	3357	3050	1.88
11	B_1u	1641	1491	121.51
12	B_1u	1198	1088	128.26
13	B_1u	1101	1001	59.54
14	B_1u	586	532	38.01
15	B_2g	1073	975	0.00
16	B_2g	773	702	0.00
17	B_2g	325	295	0.00
18	B_2u	3373	3064	3.99
19	B_2u	1533	1393	9.97
20	B_2u	1246	1132	2.69
21	B_2u	1168	1061	0.10
22	B_2u	238	216	0.85
23	B_3g	3358	3051	0.00
24	B_3g	1757	1597	0.00
25	B_3g	1427	1297	0.00
26	B_3g	689	626	0.00
27	B_3g	386	350	0.00
28	B_3u	932	847	59.80
29	B_3u	549	498	30.04
30	B_3u	112	102	0.69

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.202	0.692
C4	-1.202	0.692
C5	-1.202	-0.692
C6	1.202	-0.692
Cl7	0.000	3.115
Cl8	0.000	-3.115
H9	2.128	1.233
H10	-2.128	1.233
H11	-2.128	-1.233
H12	2.128	-1.233

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7439	1.3810	1.3810	2.3881	2.3881	1.7427	4.4866	2.1330	2.1330	3.3639	3.3639
C2	2.7439		2.3881	2.3881	1.3810	1.3810	4.4866	1.7427	3.3639	3.3639	2.1330	2.1330
C3	1.3810	2.3881		2.4037	2.7734	1.3835	2.7046	3.9916	1.0731	3.3740	3.8465	2.1361
C4	1.3810	2.3881	2.4037		1.3835	2.7734	2.7046	3.9916	3.3740	1.0731	2.1361	3.8465
C5	2.3881	1.3810	2.7734	1.3835		2.4037	3.9916	2.7046	3.8465	2.1361	1.0731	3.3740
C6	2.3881	1.3810	1.3835	2.7734	2.4037		3.9916	2.7046	2.1361	3.8465	3.3740	1.0731
Cl7	1.7427	4.4866	2.7046	2.7046	3.9916	3.9916		6.2294	2.8410	2.8410	4.8407	4.8407
Cl8	4.4866	1.7427	3.9916	3.9916	2.7046	2.7046	6.2294		4.8407	4.8407	2.8410	2.8410
H9	2.1330	3.3639	1.0731	3.3740	3.8465	2.1361	2.8410	4.8407		4.2569	4.9196	2.4659
H10	2.1330	3.3639	3.3740	1.0731	2.1361	3.8465	2.8410	4.8407	4.2569		2.4659	4.9196
H11	3.3639	2.1330	3.8465	2.1361	1.0731	3.3740	4.8407	2.8410	4.9196	2.4659		4.2569
H12	3.3639	2.1330	2.1361	3.8465	3.3740	1.0731	4.8407	2.8410	2.4659	4.9196	4.2569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.510	C1	C3	H9	120.202
C1	C4	C5	119.510	C1	C4	H10	120.202
C2	C5	C4	119.510	C2	C5	H11	120.202
C2	C6	C3	119.510	C2	C6	H12	120.202
C3	C1	C4	120.981	C3	C1	Cl7	119.510
C3	C6	H12	120.288	C4	C1	Cl7	119.510
C4	C5	H11	120.288	C5	C2	C6	120.981
C5	C2	Cl8	119.510	C5	C4	H10	120.288
C6	C2	Cl8	119.510	C6	C3	H9	120.288

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

using model chemistry: HF/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	-0.214
2	C	-0.214
3	C	0.018
4	C	0.018
5	C	0.018
6	C	0.018
7	Cl	-0.092
8	Cl	-0.092
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134

<r²>	461.393
(<r²>)^1/2	21.480

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

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

States and conformations

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