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	hartrees
Energy at 0K	-1150.899525
Energy at 298.15K	-1150.903745
HF Energy	-1150.899525
Nuclear repulsion energy	449.608217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3104	0.00
2	A_g	1661	1585	0.00
3	A_g	1202	1148	0.00
4	A_g	1136	1084	0.00
5	A_g	770	734	0.00
6	A_g	335	320	0.00
7	A_u	972	927	0.00
8	A_u	422	402	0.00
9	B_1g	832	794	0.00
10	B_1u	3238	3090	1.25
11	B_1u	1526	1456	116.26
12	B_1u	1125	1073	98.79
13	B_1u	1027	980	56.51
14	B_1u	562	537	34.24
15	B_2g	960	916	0.00
16	B_2g	705	673	0.00
17	B_2g	302	288	0.00
18	B_2u	3251	3103	0.93
19	B_2u	1445	1379	5.76
20	B_2u	1359	1297	0.00
21	B_2u	1133	1081	5.80
22	B_2u	225	215	1.05
23	B_3g	3239	3091	0.00
24	B_3g	1651	1576	0.00
25	B_3g	1316	1256	0.00
26	B_3g	640	610	0.00
27	B_3g	360	344	0.00
28	B_3u	835	797	54.86
29	B_3u	498	475	15.59
30	B_3u	104	100	0.63

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
C3	1.210	0.695
C4	-1.210	0.695
C5	-1.210	-0.695
C6	1.210	-0.695
Cl7	0.000	3.119
Cl8	0.000	-3.119
H9	2.146	1.244
H10	-2.146	1.244
H11	-2.146	-1.244
H12	2.146	-1.244

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7617	1.3911	1.3911	2.4030	2.4030	1.7384	4.5002	2.1499	2.1499	3.3901	3.3901
C2	2.7617		2.4030	2.4030	1.3911	1.3911	4.5002	1.7384	3.3901	3.3901	2.1499	2.1499
C3	1.3911	2.4030		2.4206	2.7914	1.3902	2.7095	4.0018	1.0844	3.4004	3.8758	2.1528
C4	1.3911	2.4030	2.4206		1.3902	2.7914	2.7095	4.0018	3.4004	1.0844	2.1528	3.8758
C5	2.4030	1.3911	2.7914	1.3902		2.4206	4.0018	2.7095	3.8758	2.1528	1.0844	3.4004
C6	2.4030	1.3911	1.3902	2.7914	2.4206		4.0018	2.7095	2.1528	3.8758	3.4004	1.0844
Cl7	1.7384	4.5002	2.7095	2.7095	4.0018	4.0018		6.2386	2.8496	2.8496	4.8622	4.8622
Cl8	4.5002	1.7384	4.0018	4.0018	2.7095	2.7095	6.2386		4.8622	4.8622	2.8496	2.8496
H9	2.1499	3.3901	1.0844	3.4004	3.8758	2.1528	2.8496	4.8622		4.2910	4.9601	2.4879
H10	2.1499	3.3901	3.4004	1.0844	2.1528	3.8758	2.8496	4.8622	4.2910		2.4879	4.9601
H11	3.3901	2.1499	3.8758	2.1528	1.0844	3.4004	4.8622	2.8496	4.9601	2.4879		4.2910
H12	3.3901	2.1499	2.1528	3.8758	3.4004	1.0844	4.8622	2.8496	2.4879	4.9601	4.2910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.535	C1	C3	H9	120.058
C1	C4	C5	119.535	C1	C4	H10	120.058
C2	C5	C4	119.535	C2	C5	H11	120.058
C2	C6	C3	119.535	C2	C6	H12	120.058
C3	C1	C4	120.929	C3	C1	Cl7	119.535
C3	C6	H12	120.407	C4	C1	Cl7	119.535
C4	C5	H11	120.407	C5	C2	C6	120.929
C5	C2	Cl8	119.535	C5	C4	H10	120.407
C6	C2	Cl8	119.535	C6	C3	H9	120.407

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.140
2	C	-0.140
3	C	-0.094
4	C	-0.094
5	C	-0.094
6	C	-0.094
7	Cl	0.017
8	Cl	0.017
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156

<r²>	462.220
(<r²>)^1/2	21.499

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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