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	hartrees
Energy at 0K	-1148.641423
Energy at 298.15K	-1148.646068
HF Energy	-1148.641423
Nuclear repulsion energy	452.408652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3371	3055	0.00
2	A_g	1766	1601	0.00
3	A_g	1287	1167	0.00
4	A_g	1187	1076	0.00
5	A_g	811	735	0.00
6	A_g	354	321	0.00
7	A_u	1105	1002	0.00
8	A_u	461	417	0.00
9	B_1g	934	847	0.00
10	B_1u	3353	3039	2.25
11	B_1u	1643	1489	114.37
12	B_1u	1199	1087	117.62
13	B_1u	1105	1002	41.95
14	B_1u	587	532	34.74
15	B_2g	1087	985	0.00
16	B_2g	782	709	0.00
17	B_2g	327	297	0.00
18	B_2u	3369	3054	3.34
19	B_2u	1533	1389	9.39
20	B_2u	1241	1125	3.94
21	B_2u	1162	1053	0.22
22	B_2u	237	215	1.20
23	B_3g	3354	3040	0.00
24	B_3g	1750	1586	0.00
25	B_3g	1431	1297	0.00
26	B_3g	690	625	0.00
27	B_3g	383	347	0.00
28	B_3u	944	855	61.68
29	B_3u	550	498	20.80
30	B_3u	113	102	0.56

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.199	0.690
C4	-1.199	0.690
C5	-1.199	-0.690
C6	1.199	-0.690
Cl7	0.000	3.104
Cl8	0.000	-3.104
H9	2.123	1.230
H10	-2.123	1.230
H11	-2.123	-1.230
H12	2.123	-1.230

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7385	1.3776	1.3776	2.3828	2.3828	1.7349	4.4733	2.1279	2.1279	3.3565	3.3565
C2	2.7385		2.3828	2.3828	1.3776	1.3776	4.4733	1.7349	3.3565	3.3565	2.1279	2.1279
C3	1.3776	2.3828		2.3972	2.7661	1.3803	2.6952	3.9790	1.0709	3.3655	3.8371	2.1314
C4	1.3776	2.3828	2.3972		1.3803	2.7661	2.6952	3.9790	3.3655	1.0709	2.1314	3.8371
C5	2.3828	1.3776	2.7661	1.3803		2.3972	3.9790	2.6952	3.8371	2.1314	1.0709	3.3655
C6	2.3828	1.3776	1.3803	2.7661	2.3972		3.9790	2.6952	2.1314	3.8371	3.3655	1.0709
Cl7	1.7349	4.4733	2.6952	2.6952	3.9790	3.9790		6.2082	2.8319	2.8319	4.8265	4.8265
Cl8	4.4733	1.7349	3.9790	3.9790	2.6952	2.6952	6.2082		4.8265	4.8265	2.8319	2.8319
H9	2.1279	3.3565	1.0709	3.3655	3.8371	2.1314	2.8319	4.8265		4.2467	4.9080	2.4605
H10	2.1279	3.3565	3.3655	1.0709	2.1314	3.8371	2.8319	4.8265	4.2467		2.4605	4.9080
H11	3.3565	2.1279	3.8371	2.1314	1.0709	3.3655	4.8265	2.8319	4.9080	2.4605		4.2467
H12	3.3565	2.1279	2.1314	3.8371	3.3655	1.0709	4.8265	2.8319	2.4605	4.9080	4.2467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.535	C1	C3	H9	120.176
C1	C4	C5	119.535	C1	C4	H10	120.176
C2	C5	C4	119.535	C2	C5	H11	120.176
C2	C6	C3	119.535	C2	C6	H12	120.176
C3	C1	C4	120.929	C3	C1	Cl7	119.535
C3	C6	H12	120.289	C4	C1	Cl7	119.535
C4	C5	H11	120.289	C5	C2	C6	120.929
C5	C2	Cl8	119.535	C5	C4	H10	120.289
C6	C2	Cl8	119.535	C6	C3	H9	120.289

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

using model chemistry: HF/Def2TZVPP

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	0.079
2	C	0.079
3	C	-0.091
4	C	-0.091
5	C	-0.091
6	C	-0.091
7	Cl	-0.100
8	Cl	-0.100
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.102

<r²>	458.626
(<r²>)^1/2	21.416

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

using model chemistry: HF/Def2TZVPP

States and conformations

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