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	hartrees
Energy at 0K	-1145.851143
Energy at 298.15K	-1145.855175
HF Energy	-1145.851143
Nuclear repulsion energy	443.136658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3160	3140	0.00
2	A_g	1538	1528	0.00
3	A_g	1202	1194	0.00
4	A_g	1057	1050	0.00
5	A_g	732	727	0.00
6	A_g	319	317	0.00
7	A_u	955	949	0.00
8	A_u	418	416	0.00
9	B_1g	810	804	0.00
10	B_1u	3144	3124	1.04
11	B_1u	1480	1470	83.78
12	B_1u	1067	1060	129.64
13	B_1u	1026	1020	33.36
14	B_1u	509	506	44.36
15	B_2g	950	944	0.00
16	B_2g	711	706	0.00
17	B_2g	289	287	0.00
18	B_2u	3157	3137	1.62
19	B_2u	1389	1380	8.21
20	B_2u	1268	1260	0.32
21	B_2u	1114	1107	4.51
22	B_2u	214	212	0.95
23	B_3g	3145	3124	0.00
24	B_3g	1535	1525	0.00
25	B_3g	1329	1320	0.00
26	B_3g	647	643	0.00
27	B_3g	348	345	0.00
28	B_3u	818	813	64.01
29	B_3u	482	479	21.22
30	B_3u	99	99	0.46

Atom	y (Å)	z (Å)
C1	0.000	1.393
C2	0.000	-1.393
C3	1.224	0.703
C4	-1.224	0.703
C5	-1.224	-0.703
C6	1.224	-0.703
Cl7	0.000	3.173
Cl8	0.000	-3.173
H9	2.163	1.255
H10	-2.163	1.255
H11	-2.163	-1.255
H12	2.163	-1.255

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7852	1.4049	1.4049	2.4270	2.4270	1.7801	4.5653	2.1672	2.1672	3.4188	3.4188
C2	2.7852		2.4270	2.4270	1.4049	1.4049	4.5653	1.7801	3.4188	3.4188	2.1672	2.1672
C3	1.4049	2.4270		2.4481	2.8233	1.4063	2.7562	4.0645	1.0890	3.4315	3.9123	2.1717
C4	1.4049	2.4270	2.4481		1.4063	2.8233	2.7562	4.0645	3.4315	1.0890	2.1717	3.9123
C5	2.4270	1.4049	2.8233	1.4063		2.4481	4.0645	2.7562	3.9123	2.1717	1.0890	3.4315
C6	2.4270	1.4049	1.4063	2.8233	2.4481		4.0645	2.7562	2.1717	3.9123	3.4315	1.0890
Cl7	1.7801	4.5653	2.7562	2.7562	4.0645	4.0645		6.3453	2.8904	2.8904	4.9278	4.9278
Cl8	4.5653	1.7801	4.0645	4.0645	2.7562	2.7562	6.3453		4.9278	4.9278	2.8904	2.8904
H9	2.1672	3.4188	1.0890	3.4315	3.9123	2.1717	2.8904	4.9278		4.3256	5.0012	2.5103
H10	2.1672	3.4188	3.4315	1.0890	2.1717	3.9123	2.8904	4.9278	4.3256		2.5103	5.0012
H11	3.4188	2.1672	3.9123	2.1717	1.0890	3.4315	4.9278	2.8904	5.0012	2.5103		4.3256
H12	3.4188	2.1672	2.1717	3.9123	3.4315	1.0890	4.9278	2.8904	2.5103	5.0012	4.3256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.390	C1	C3	H9	120.154
C1	C4	C5	119.390	C1	C4	H10	120.154
C2	C5	C4	119.390	C2	C5	H11	120.154
C2	C6	C3	119.390	C2	C6	H12	120.154
C3	C1	C4	121.221	C3	C1	Cl7	119.390
C3	C6	H12	120.457	C4	C1	Cl7	119.390
C4	C5	H11	120.457	C5	C2	C6	121.221
C5	C2	Cl8	119.390	C5	C4	H10	120.457
C6	C2	Cl8	119.390	C6	C3	H9	120.457

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

using model chemistry: BLYP/3-21G*

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	-0.142
2	C	-0.142
3	C	-0.144
4	C	-0.144
5	C	-0.144
6	C	-0.144
7	Cl	0.031
8	Cl	0.031
9	H	0.200
10	H	0.200
11	H	0.200
12	H	0.200

<r²>	475.997
(<r²>)^1/2	21.817

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

using model chemistry: BLYP/3-21G*

States and conformations

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