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	hartrees
Energy at 0K	-1145.392600
Energy at 298.15K	-1145.396973
HF Energy	-1145.392600
Nuclear repulsion energy	449.167103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3131	0.00
2	A_g	1636	1571	0.00
3	A_g	1241	1192	0.00
4	A_g	1132	1087	0.00
5	A_g	776	745	0.00
6	A_g	341	328	0.00
7	A_u	1018	978	0.00
8	A_u	433	416	0.00
9	B_1g	862	828	0.00
10	B_1u	3243	3115	0.25
11	B_1u	1539	1478	105.54
12	B_1u	1136	1091	112.49
13	B_1u	1065	1023	27.68
14	B_1u	560	538	34.52
15	B_2g	1014	973	0.00
16	B_2g	754	724	0.00
17	B_2g	310	298	0.00
18	B_2u	3257	3128	0.00
19	B_2u	1446	1389	10.85
20	B_2u	1332	1279	0.14
21	B_2u	1154	1109	5.38
22	B_2u	227	218	0.87
23	B_3g	3244	3116	0.00
24	B_3g	1622	1558	0.00
25	B_3g	1367	1313	0.00
26	B_3g	670	643	0.00
27	B_3g	365	351	0.00
28	B_3u	872	837	79.11
29	B_3u	511	491	31.15
30	B_3u	105	101	0.35

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	0.000	-1.383
C3	1.211	0.696
C4	-1.211	0.696
C5	-1.211	-0.696
C6	1.211	-0.696
Cl7	0.000	3.124
Cl8	0.000	-3.124
H9	2.144	1.246
H10	-2.144	1.246
H11	-2.144	-1.246
H12	2.144	-1.246

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7650	1.3917	1.3917	2.4054	2.4054	1.7412	4.5062	2.1482	2.1482	3.3918	3.3918
C2	2.7650		2.4054	2.4054	1.3917	1.3917	4.5062	1.7412	3.3918	3.3918	2.1482	2.1482
C3	1.3917	2.4054		2.4213	2.7929	1.3921	2.7128	4.0070	1.0831	3.3992	3.8760	2.1544
C4	1.3917	2.4054	2.4213		1.3921	2.7929	2.7128	4.0070	3.3992	1.0831	2.1544	3.8760
C5	2.4054	1.3917	2.7929	1.3921		2.4213	4.0070	2.7128	3.8760	2.1544	1.0831	3.3992
C6	2.4054	1.3917	1.3921	2.7929	2.4213		4.0070	2.7128	2.1544	3.8760	3.3992	1.0831
Cl7	1.7412	4.5062	2.7128	2.7128	4.0070	4.0070		6.2474	2.8500	2.8500	4.8671	4.8671
Cl8	4.5062	1.7412	4.0070	4.0070	2.7128	2.7128	6.2474		4.8671	4.8671	2.8500	2.8500
H9	2.1482	3.3918	1.0831	3.3992	3.8760	2.1544	2.8500	4.8671		4.2877	4.9591	2.4916
H10	2.1482	3.3918	3.3992	1.0831	2.1544	3.8760	2.8500	4.8671	4.2877		2.4916	4.9591
H11	3.3918	2.1482	3.8760	2.1544	1.0831	3.3992	4.8671	2.8500	4.9591	2.4916		4.2877
H12	3.3918	2.1482	2.1544	3.8760	3.3992	1.0831	4.8671	2.8500	2.4916	4.9591	4.2877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.554	C1	C3	H9	119.945
C1	C4	C5	119.554	C1	C4	H10	119.945
C2	C5	C4	119.554	C2	C5	H11	119.945
C2	C6	C3	119.554	C2	C6	H12	119.945
C3	C1	C4	120.892	C3	C1	Cl7	119.554
C3	C6	H12	120.501	C4	C1	Cl7	119.554
C4	C5	H11	120.501	C5	C2	C6	120.892
C5	C2	Cl8	119.554	C5	C4	H10	120.501
C6	C2	Cl8	119.554	C6	C3	H9	120.501

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

using model chemistry: PBE1PBE/3-21G

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	-0.207
2	C	-0.207
3	C	-0.191
4	C	-0.191
5	C	-0.191
6	C	-0.191
7	Cl	0.071
8	Cl	0.071
9	H	0.258
10	H	0.258
11	H	0.258
12	H	0.258

<r²>	463.588
(<r²>)^1/2	21.531

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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