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	hartrees
Energy at 0K	-1151.463620
Energy at 298.15K	-1151.467634
HF Energy	-1151.463620
Nuclear repulsion energy	445.374350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	3125	0.00
2	A_g	1548	1543	0.00
3	A_g	1169	1165	0.00
4	A_g	1056	1053	0.00
5	A_g	727	725	0.00
6	A_g	316	315	0.00
7	A_u	942	939	0.00
8	A_u	410	409	0.00
9	B_1g	801	798	0.00
10	B_1u	3120	3111	1.88
11	B_1u	1462	1457	89.23
12	B_1u	1058	1055	103.10
13	B_1u	1003	1000	58.96
14	B_1u	514	512	41.83
15	B_2g	933	930	0.00
16	B_2g	692	690	0.00
17	B_2g	286	285	0.00
18	B_2u	3133	3124	3.32
19	B_2u	1378	1374	5.60
20	B_2u	1283	1279	0.11
21	B_2u	1097	1094	6.30
22	B_2u	212	212	0.87
23	B_3g	3121	3112	0.00
24	B_3g	1549	1545	0.00
25	B_3g	1289	1285	0.00
26	B_3g	624	623	0.00
27	B_3g	344	343	0.00
28	B_3u	813	811	48.08
29	B_3u	481	480	15.49
30	B_3u	98	98	0.49

Atom	y (Å)	z (Å)
C1	0.000	1.387
C2	0.000	-1.387
C3	1.217	0.699
C4	-1.217	0.699
C5	-1.217	-0.699
C6	1.217	-0.699
Cl7	0.000	3.157
Cl8	0.000	-3.157
H9	2.155	1.247
H10	-2.155	1.247
H11	-2.155	-1.247
H12	2.155	-1.247

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7742	1.3978	1.3978	2.4155	2.4155	1.7698	4.5440	2.1593	2.1593	3.4035	3.4035
C2	2.7742		2.4155	2.4155	1.3978	1.3978	4.5440	1.7698	3.4035	3.4035	2.1593	2.1593
C3	1.3978	2.4155		2.4339	2.8072	1.3989	2.7423	4.0438	1.0862	3.4160	3.8934	2.1609
C4	1.3978	2.4155	2.4339		1.3989	2.8072	2.7423	4.0438	3.4160	1.0862	2.1609	3.8934
C5	2.4155	1.3978	2.8072	1.3989		2.4339	4.0438	2.7423	3.8934	2.1609	1.0862	3.4160
C6	2.4155	1.3978	1.3989	2.8072	2.4339		4.0438	2.7423	2.1609	3.8934	3.4160	1.0862
Cl7	1.7698	4.5440	2.7423	2.7423	4.0438	4.0438		6.3138	2.8792	2.8792	4.9031	4.9031
Cl8	4.5440	1.7698	4.0438	4.0438	2.7423	2.7423	6.3138		4.9031	4.9031	2.8792	2.8792
H9	2.1593	3.4035	1.0862	3.4160	3.8934	2.1609	2.8792	4.9031		4.3096	4.9796	2.4947
H10	2.1593	3.4035	3.4160	1.0862	2.1609	3.8934	2.8792	4.9031	4.3096		2.4947	4.9796
H11	3.4035	2.1593	3.8934	2.1609	1.0862	3.4160	4.9031	2.8792	4.9796	2.4947		4.3096
H12	3.4035	2.1593	2.1609	3.8934	3.4160	1.0862	4.9031	2.8792	2.4947	4.9796	4.3096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.470	C1	C3	H9	120.236
C1	C4	C5	119.470	C1	C4	H10	120.236
C2	C5	C4	119.470	C2	C5	H11	120.236
C2	C6	C3	119.470	C2	C6	H12	120.236
C3	C1	C4	121.059	C3	C1	Cl7	119.470
C3	C6	H12	120.293	C4	C1	Cl7	119.470
C4	C5	H11	120.293	C5	C2	C6	121.059
C5	C2	Cl8	119.470	C5	C4	H10	120.293
C6	C2	Cl8	119.470	C6	C3	H9	120.293

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

using model chemistry: BLYP/cc-pVTZ

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	0.072
2	C	0.072
3	C	-0.086
4	C	-0.086
5	C	-0.086
6	C	-0.086
7	Cl	-0.117
8	Cl	-0.117
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109

<r²>	471.968
(<r²>)^1/2	21.725

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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