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	hartrees
Energy at 0K	-1150.897970
Energy at 298.15K	-1150.901992
HF Energy	-1150.897970
Nuclear repulsion energy	447.807411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3119	0.00
2	A_g	1567	1557	0.00
3	A_g	1155	1147	0.00
4	A_g	1080	1073	0.00
5	A_g	736	731	0.00
6	A_g	321	319	0.00
7	A_u	939	933	0.00
8	A_u	403	401	0.00
9	B_1g	798	792	0.00
10	B_1u	3125	3104	1.36
11	B_1u	1455	1446	105.01
12	B_1u	1070	1063	99.40
13	B_1u	996	990	51.88
14	B_1u	535	531	36.02
15	B_2g	925	919	0.00
16	B_2g	687	683	0.00
17	B_2g	287	285	0.00
18	B_2u	3138	3118	0.91
19	B_2u	1380	1372	5.57
20	B_2u	1320	1311	0.00
21	B_2u	1087	1080	7.55
22	B_2u	214	212	0.69
23	B_3g	3126	3106	0.00
24	B_3g	1567	1557	0.00
25	B_3g	1268	1260	0.00
26	B_3g	616	612	0.00
27	B_3g	341	339	0.00
28	B_3u	809	804	46.69
29	B_3u	478	475	18.64
30	B_3u	98	98	0.38

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.214	0.698
C4	-1.214	0.698
C5	-1.214	-0.698
C6	1.214	-0.698
Cl7	0.000	3.133
Cl8	0.000	-3.133
H9	2.154	1.248
H10	-2.154	1.248
H11	-2.154	-1.248
H12	2.154	-1.248

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7701	1.3954	1.3954	2.4108	2.4108	1.7478	4.5179	2.1581	2.1581	3.4020	3.4020
C2	2.7701		2.4108	2.4108	1.3954	1.3954	4.5179	1.7478	3.4020	3.4020	2.1581	2.1581
C3	1.3954	2.4108		2.4286	2.8008	1.3952	2.7212	4.0183	1.0890	3.4128	3.8898	2.1609
C4	1.3954	2.4108	2.4286		1.3952	2.8008	2.7212	4.0183	3.4128	1.0890	2.1609	3.8898
C5	2.4108	1.3954	2.8008	1.3952		2.4286	4.0183	2.7212	3.8898	2.1609	1.0890	3.4128
C6	2.4108	1.3954	1.3952	2.8008	2.4286		4.0183	2.7212	2.1609	3.8898	3.4128	1.0890
Cl7	1.7478	4.5179	2.7212	2.7212	4.0183	4.0183		6.2656	2.8618	2.8618	4.8820	4.8820
Cl8	4.5179	1.7478	4.0183	4.0183	2.7212	2.7212	6.2656		4.8820	4.8820	2.8618	2.8618
H9	2.1581	3.4020	1.0890	3.4128	3.8898	2.1609	2.8618	4.8820		4.3076	4.9788	2.4967
H10	2.1581	3.4020	3.4128	1.0890	2.1609	3.8898	2.8618	4.8820	4.3076		2.4967	4.9788
H11	3.4020	2.1581	3.8898	2.1609	1.0890	3.4128	4.8820	2.8618	4.9788	2.4967		4.3076
H12	3.4020	2.1581	2.1609	3.8898	3.4128	1.0890	4.8820	2.8618	2.4967	4.9788	4.3076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.515	C1	C3	H9	120.106
C1	C4	C5	119.515	C1	C4	H10	120.106
C2	C5	C4	119.515	C2	C5	H11	120.106
C2	C6	C3	119.515	C2	C6	H12	120.106
C3	C1	C4	120.970	C3	C1	Cl7	119.515
C3	C6	H12	120.379	C4	C1	Cl7	119.515
C4	C5	H11	120.379	C5	C2	C6	120.970
C5	C2	Cl8	119.515	C5	C4	H10	120.379
C6	C2	Cl8	119.515	C6	C3	H9	120.379

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

using model chemistry: PBEPBE/aug-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	0.627
2	C	0.627
3	C	-0.726
4	C	-0.726
5	C	-0.726
6	C	-0.726
7	Cl	-0.300
8	Cl	-0.300
9	H	0.563
10	H	0.563
11	H	0.563
12	H	0.563

<r²>	466.377
(<r²>)^1/2	21.596

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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