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	hartrees
Energy at 0K	-1151.288558
Energy at 298.15K	-1151.292794
HF Energy	-1151.288558
Nuclear repulsion energy	449.157604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3083	0.00
2	A_g	1673	1593	0.00
3	A_g	1198	1141	0.00
4	A_g	1143	1088	0.00
5	A_g	770	733	0.00
6	A_g	334	318	0.00
7	A_u	992	945	0.00
8	A_u	422	402	0.00
9	B_1g	844	804	0.00
10	B_1u	3224	3070	0.35
11	B_1u	1528	1455	120.48
12	B_1u	1125	1072	93.58
13	B_1u	1026	977	62.28
14	B_1u	561	534	32.47
15	B_2g	971	925	0.00
16	B_2g	709	675	0.00
17	B_2g	302	287	0.00
18	B_2u	3236	3082	0.03
19	B_2u	1448	1378	6.49
20	B_2u	1332	1268	0.32
21	B_2u	1130	1076	5.47
22	B_2u	223	213	0.97
23	B_3g	3225	3071	0.00
24	B_3g	1669	1589	0.00
25	B_3g	1312	1249	0.00
26	B_3g	637	606	0.00
27	B_3g	357	340	0.00
28	B_3u	845	804	60.07
29	B_3u	497	474	20.64
30	B_3u	106	101	0.41

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
Cl7	0.000	3.123
Cl8	0.000	-3.123
H9	2.146	1.247
H10	-2.146	1.247
H11	-2.146	-1.247
H12	2.146	-1.247

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7598	1.3913	1.3913	2.4037	2.4037	1.7428	4.5026	2.1497	2.1497	3.3919	3.3919
C2	2.7598		2.4037	2.4037	1.3913	1.3913	4.5026	1.7428	3.3919	3.3919	2.1497	2.1497
C3	1.3913	2.4037		2.4233	2.7947	1.3922	2.7123	4.0064	1.0844	3.4022	3.8791	2.1560
C4	1.3913	2.4037	2.4233		1.3922	2.7947	2.7123	4.0064	3.4022	1.0844	2.1560	3.8791
C5	2.4037	1.3913	2.7947	1.3922		2.4233	4.0064	2.7123	3.8791	2.1560	1.0844	3.4022
C6	2.4037	1.3913	1.3922	2.7947	2.4233		4.0064	2.7123	2.1560	3.8791	3.4022	1.0844
Cl7	1.7428	4.5026	2.7123	2.7123	4.0064	4.0064		6.2454	2.8498	2.8498	4.8682	4.8682
Cl8	4.5026	1.7428	4.0064	4.0064	2.7123	2.7123	6.2454		4.8682	4.8682	2.8498	2.8498
H9	2.1497	3.3919	1.0844	3.4022	3.8791	2.1560	2.8498	4.8682		4.2912	4.9634	2.4942
H10	2.1497	3.3919	3.4022	1.0844	2.1560	3.8791	2.8498	4.8682	4.2912		2.4942	4.9634
H11	3.3919	2.1497	3.8791	2.1560	1.0844	3.4022	4.8682	2.8498	4.9634	2.4942		4.2912
H12	3.3919	2.1497	2.1560	3.8791	3.4022	1.0844	4.8682	2.8498	2.4942	4.9634	4.2912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.438	C1	C3	H9	120.023
C1	C4	C5	119.438	C1	C4	H10	120.023
C2	C5	C4	119.438	C2	C5	H11	120.023
C2	C6	C3	119.438	C2	C6	H12	120.023
C3	C1	C4	121.124	C3	C1	Cl7	119.438
C3	C6	H12	120.539	C4	C1	Cl7	119.438
C4	C5	H11	120.539	C5	C2	C6	121.124
C5	C2	Cl8	119.438	C5	C4	H10	120.539
C6	C2	Cl8	119.438	C6	C3	H9	120.539

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

using model chemistry: M06-2X/6-31+G**

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	-0.131
2	C	-0.131
3	C	-0.219
4	C	-0.219
5	C	-0.219
6	C	-0.219
7	Cl	0.203
8	Cl	0.203
9	H	0.183
10	H	0.183
11	H	0.183
12	H	0.183

<r²>	463.928
(<r²>)^1/2	21.539

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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