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	hartrees
Energy at 0K	-1138.367193
Energy at 298.15K	-1138.370632
HF Energy	-1138.367193
Nuclear repulsion energy	435.652057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3380	3127	0.00
2	A_g	1630	1508	0.00
3	A_g	1203	1113	0.00
4	A_g	1144	1058	0.00
5	A_g	764	707	0.00
6	A_g	322	298	0.00
7	A_u	973	900	0.00
8	A_u	407	377	0.00
9	B_1g	829	767	0.00
10	B_1u	3362	3111	12.63
11	B_1u	1534	1420	102.42
12	B_1u	1134	1049	112.21
13	B_1u	1026	950	20.58
14	B_1u	546	505	20.15
15	B_2g	952	881	0.00
16	B_2g	681	630	0.00
17	B_2g	284	263	0.00
18	B_2u	3377	3125	40.19
19	B_2u	1437	1329	7.60
20	B_2u	1294	1197	0.14
21	B_2u	1132	1047	0.89
22	B_2u	203	188	2.92
23	B_3g	3366	3114	0.00
24	B_3g	1616	1495	0.00
25	B_3g	1329	1229	0.00
26	B_3g	632	584	0.00
27	B_3g	326	302	0.00
28	B_3u	816	755	40.56
29	B_3u	469	434	3.47
30	B_3u	98	91	1.77

Atom	y (Å)	z (Å)
C1	0.000	1.406
C2	0.000	-1.406
C3	1.245	0.711
C4	-1.245	0.711
C5	-1.245	-0.711
C6	1.245	-0.711
Cl7	0.000	3.230
Cl8	0.000	-3.230
H9	2.198	1.272
H10	-2.198	1.272
H11	-2.198	-1.272
H12	2.198	-1.272

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.8114	1.4261	1.4261	2.4556	2.4556	1.8240	4.6354	2.2023	2.2023	3.4647	3.4647
C2	2.8114		2.4556	2.4556	1.4261	1.4261	4.6354	1.8240	3.4647	3.4647	2.2023	2.2023
C3	1.4261	2.4556		2.4905	2.8676	1.4215	2.8100	4.1326	1.1062	3.4890	3.9737	2.2002
C4	1.4261	2.4556	2.4905		1.4215	2.8676	2.8100	4.1326	3.4890	1.1062	2.2002	3.9737
C5	2.4556	1.4261	2.8676	1.4215		2.4905	4.1326	2.8100	3.9737	2.2002	1.1062	3.4890
C6	2.4556	1.4261	1.4215	2.8676	2.4905		4.1326	2.8100	2.2002	3.9737	3.4890	1.1062
Cl7	1.8240	4.6354	2.8100	2.8100	4.1326	4.1326		6.4595	2.9434	2.9434	5.0101	5.0101
Cl8	4.6354	1.8240	4.1326	4.1326	2.8100	2.8100	6.4595		5.0101	5.0101	2.9434	2.9434
H9	2.2023	3.4647	1.1062	3.4890	3.9737	2.2002	2.9434	5.0101		4.3965	5.0798	2.5448
H10	2.2023	3.4647	3.4890	1.1062	2.2002	3.9737	2.9434	5.0101	4.3965		2.5448	5.0798
H11	3.4647	2.2023	3.9737	2.2002	1.1062	3.4890	5.0101	2.9434	5.0798	2.5448		4.3965
H12	3.4647	2.2023	2.2002	3.9737	3.4890	1.1062	5.0101	2.9434	2.5448	5.0798	4.3965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.166	C1	C3	H9	120.320
C1	C4	C5	119.166	C1	C4	H10	120.320
C2	C5	C4	119.166	C2	C5	H11	120.320
C2	C6	C3	119.166	C2	C6	H12	120.320
C3	C1	C4	121.669	C3	C1	Cl7	119.166
C3	C6	H12	120.514	C4	C1	Cl7	119.166
C4	C5	H11	120.514	C5	C2	C6	121.669
C5	C2	Cl8	119.166	C5	C4	H10	120.514
C6	C2	Cl8	119.166	C6	C3	H9	120.514

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

using model chemistry: BLYP/STO-3G

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	0.027
2	C	0.027
3	C	-0.065
4	C	-0.065
5	C	-0.065
6	C	-0.065
7	Cl	-0.104
8	Cl	-0.104
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104

<r²>	489.531
(<r²>)^1/2	22.125

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

using model chemistry: BLYP/STO-3G

States and conformations

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