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	hartrees
Energy at 0K	-1151.504865
Energy at 298.15K	-1151.509117
HF Energy	-1151.504865
Nuclear repulsion energy	450.249712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3100	0.00
2	A_g	1650	1578	0.00
3	A_g	1200	1148	0.00
4	A_g	1129	1080	0.00
5	A_g	766	733	0.00
6	A_g	335	321	0.00
7	A_u	983	940	0.00
8	A_u	422	404	0.00
9	B_1g	832	796	0.00
10	B_1u	3225	3085	1.10
11	B_1u	1519	1454	120.89
12	B_1u	1119	1070	109.32
13	B_1u	1029	984	60.39
14	B_1u	559	535	36.63
15	B_2g	963	922	0.00
16	B_2g	711	680	0.00
17	B_2g	299	286	0.00
18	B_2u	3239	3098	0.96
19	B_2u	1437	1375	6.40
20	B_2u	1340	1282	0.07
21	B_2u	1130	1081	5.13
22	B_2u	224	215	0.53
23	B_3g	3226	3087	0.00
24	B_3g	1643	1572	0.00
25	B_3g	1317	1260	0.00
26	B_3g	640	613	0.00
27	B_3g	360	345	0.00
28	B_3u	836	800	52.50
29	B_3u	501	479	29.92
30	B_3u	103	98	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.207	0.694
C4	-1.207	0.694
C5	-1.207	-0.694
C6	1.207	-0.694
Cl7	0.000	3.117
Cl8	0.000	-3.117
H9	2.141	1.241
H10	-2.141	1.241
H11	-2.141	-1.241
H12	2.141	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7551	1.3874	1.3874	2.3974	2.3974	1.7391	4.4942	2.1449	2.1449	3.3819	3.3819
C2	2.7551		2.3974	2.3974	1.3874	1.3874	4.4942	1.7391	3.3819	3.3819	2.1449	2.1449
C3	1.3874	2.3974		2.4144	2.7847	1.3875	2.7070	3.9971	1.0818	3.3921	3.8664	2.1478
C4	1.3874	2.3974	2.4144		1.3875	2.7847	2.7070	3.9971	3.3921	1.0818	2.1478	3.8664
C5	2.3974	1.3874	2.7847	1.3875		2.4144	3.9971	2.7070	3.8664	2.1478	1.0818	3.3921
C6	2.3974	1.3874	1.3875	2.7847	2.4144		3.9971	2.7070	2.1478	3.8664	3.3921	1.0818
Cl7	1.7391	4.4942	2.7070	2.7070	3.9971	3.9971		6.2333	2.8462	2.8462	4.8547	4.8547
Cl8	4.4942	1.7391	3.9971	3.9971	2.7070	2.7070	6.2333		4.8547	4.8547	2.8462	2.8462
H9	2.1449	3.3819	1.0818	3.3921	3.8664	2.1478	2.8462	4.8547		4.2810	4.9482	2.4814
H10	2.1449	3.3819	3.3921	1.0818	2.1478	3.8664	2.8462	4.8547	4.2810		2.4814	4.9482
H11	3.3819	2.1449	3.8664	2.1478	1.0818	3.3921	4.8547	2.8462	4.9482	2.4814		4.2810
H12	3.3819	2.1449	2.1478	3.8664	3.3921	1.0818	4.8547	2.8462	2.4814	4.9482	4.2810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.529	C1	C3	H9	120.101
C1	C4	C5	119.529	C1	C4	H10	120.101
C2	C5	C4	119.529	C2	C5	H11	120.101
C2	C6	C3	119.529	C2	C6	H12	120.101
C3	C1	C4	120.943	C3	C1	Cl7	119.529
C3	C6	H12	120.370	C4	C1	Cl7	119.529
C4	C5	H11	120.370	C5	C2	C6	120.943
C5	C2	Cl8	119.529	C5	C4	H10	120.370
C6	C2	Cl8	119.529	C6	C3	H9	120.370

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

using model chemistry: mPW1PW91/6-311G**

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	-0.260
2	C	-0.260
3	C	0.020
4	C	0.020
5	C	0.020
6	C	0.020
7	Cl	-0.052
8	Cl	-0.052
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136

<r²>	461.769
(<r²>)^1/2	21.489

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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