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	hartrees
Energy at 0K	-1150.966975
Energy at 298.15K	-1150.971217
HF Energy	-1150.966975
Nuclear repulsion energy	448.923779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3120	0.00
2	A_g	1645	1583	0.00
3	A_g	1187	1142	0.00
4	A_g	1131	1088	0.00
5	A_g	766	737	0.00
6	A_g	334	322	0.00
7	A_u	975	938	0.00
8	A_u	420	404	0.00
9	B_1g	825	794	0.00
10	B_1u	3227	3105	1.06
11	B_1u	1502	1445	120.26
12	B_1u	1113	1071	91.22
13	B_1u	1019	981	54.37
14	B_1u	560	538	32.77
15	B_2g	953	917	0.00
16	B_2g	709	682	0.00
17	B_2g	303	291	0.00
18	B_2u	3241	3118	0.37
19	B_2u	1429	1375	6.43
20	B_2u	1357	1306	0.03
21	B_2u	1120	1078	7.39
22	B_2u	224	215	0.83
23	B_3g	3229	3107	0.00
24	B_3g	1643	1581	0.00
25	B_3g	1297	1248	0.00
26	B_3g	635	611	0.00
27	B_3g	357	343	0.00
28	B_3u	836	805	50.37
29	B_3u	496	477	20.29
30	B_3u	103	100	0.44

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
Cl7	0.000	3.123
Cl8	0.000	-3.123
H9	2.151	1.248
H10	-2.151	1.248
H11	-2.151	-1.248
H12	2.151	-1.248

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7612	1.3923	1.3923	2.4051	2.4051	1.7425	4.5037	2.1555	2.1555	3.3967	3.3967
C2	2.7612		2.4051	2.4051	1.3923	1.3923	4.5037	1.7425	3.3967	3.3967	2.1555	2.1555
C3	1.3923	2.4051		2.4252	2.7968	1.3930	2.7127	4.0074	1.0887	3.4089	3.8855	2.1591
C4	1.3923	2.4051	2.4252		1.3930	2.7968	2.7127	4.0074	3.4089	1.0887	2.1591	3.8855
C5	2.4051	1.3923	2.7968	1.3930		2.4252	4.0074	2.7127	3.8855	2.1591	1.0887	3.4089
C6	2.4051	1.3923	1.3930	2.7968	2.4252		4.0074	2.7127	2.1591	3.8855	3.4089	1.0887
Cl7	1.7425	4.5037	2.7127	2.7127	4.0074	4.0074		6.2461	2.8539	2.8539	4.8717	4.8717
Cl8	4.5037	1.7425	4.0074	4.0074	2.7127	2.7127	6.2461		4.8717	4.8717	2.8539	2.8539
H9	2.1555	3.3967	1.0887	3.4089	3.8855	2.1591	2.8539	4.8717		4.3028	4.9742	2.4958
H10	2.1555	3.3967	3.4089	1.0887	2.1591	3.8855	2.8539	4.8717	4.3028		2.4958	4.9742
H11	3.3967	2.1555	3.8855	2.1591	1.0887	3.4089	4.8717	2.8539	4.9742	2.4958		4.3028
H12	3.3967	2.1555	2.1591	3.8855	3.4089	1.0887	4.8717	2.8539	2.4958	4.9742	4.3028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.430	C1	C3	H9	120.141
C1	C4	C5	119.430	C1	C4	H10	120.141
C2	C5	C4	119.430	C2	C5	H11	120.141
C2	C6	C3	119.430	C2	C6	H12	120.141
C3	C1	C4	121.140	C3	C1	Cl7	119.430
C3	C6	H12	120.429	C4	C1	Cl7	119.430
C4	C5	H11	120.429	C5	C2	C6	121.140
C5	C2	Cl8	119.430	C5	C4	H10	120.429
C6	C2	Cl8	119.430	C6	C3	H9	120.429

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	-0.241
2	C	-0.241
3	C	0.840
4	C	0.840
5	C	0.840
6	C	0.840
7	Cl	-0.263
8	Cl	-0.263
9	H	-0.588
10	H	-0.588
11	H	-0.588
12	H	-0.588

<r²>	463.900
(<r²>)^1/2	21.538

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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