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	hartrees
Energy at 0K	-1151.455895
Energy at 298.15K	-1151.460056
HF Energy	-1151.455895
Nuclear repulsion energy	447.042294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3111	0.00
2	A_g	1625	1566	0.00
3	A_g	1199	1156	0.00
4	A_g	1104	1064	0.00
5	A_g	754	727	0.00
6	A_g	329	317	0.00
7	A_u	971	937	0.00
8	A_u	421	406	0.00
9	B_1g	825	796	0.00
10	B_1u	3212	3097	1.63
11	B_1u	1511	1457	106.68
12	B_1u	1104	1065	105.95
13	B_1u	1023	986	65.43
14	B_1u	542	523	39.55
15	B_2g	954	920	0.00
16	B_2g	702	677	0.00
17	B_2g	297	286	0.00
18	B_2u	3225	3110	1.91
19	B_2u	1426	1375	5.22
20	B_2u	1324	1277	0.31
21	B_2u	1128	1087	5.38
22	B_2u	221	213	0.86
23	B_3g	3213	3098	0.00
24	B_3g	1619	1561	0.00
25	B_3g	1317	1270	0.00
26	B_3g	639	616	0.00
27	B_3g	357	345	0.00
28	B_3u	830	801	57.16
29	B_3u	494	476	20.72
30	B_3u	102	98	0.46

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	3.142
Cl8	0.000	-3.142
H9	2.151	1.245
H10	-2.151	1.245
H11	-2.151	-1.245
H12	2.151	-1.245

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7704	1.3953	1.3953	2.4115	2.4115	1.7567	4.5271	2.1556	2.1556	3.3976	3.3976
C2	2.7704		2.4115	2.4115	1.3953	1.3953	4.5271	1.7567	3.3976	3.3976	2.1556	2.1556
C3	1.3953	2.4115		2.4289	2.8016	1.3963	2.7289	4.0275	1.0844	3.4096	3.8860	2.1569
C4	1.3953	2.4115	2.4289		1.3963	2.8016	2.7289	4.0275	3.4096	1.0844	2.1569	3.8860
C5	2.4115	1.3953	2.8016	1.3963		2.4289	4.0275	2.7289	3.8860	2.1569	1.0844	3.4096
C6	2.4115	1.3953	1.3963	2.8016	2.4289		4.0275	2.7289	2.1569	3.8860	3.4096	1.0844
Cl7	1.7567	4.5271	2.7289	2.7289	4.0275	4.0275		6.2838	2.8681	2.8681	4.8856	4.8856
Cl8	4.5271	1.7567	4.0275	4.0275	2.7289	2.7289	6.2838		4.8856	4.8856	2.8681	2.8681
H9	2.1556	3.3976	1.0844	3.4096	3.8860	2.1569	2.8681	4.8856		4.3021	4.9705	2.4895
H10	2.1556	3.3976	3.4096	1.0844	2.1569	3.8860	2.8681	4.8856	4.3021		2.4895	4.9705
H11	3.3976	2.1556	3.8860	2.1569	1.0844	3.4096	4.8856	2.8681	4.9705	2.4895		4.3021
H12	3.3976	2.1556	2.1569	3.8860	3.4096	1.0844	4.8856	2.8681	2.4895	4.9705	4.3021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.499	C1	C3	H9	120.233
C1	C4	C5	119.499	C1	C4	H10	120.233
C2	C5	C4	119.499	C2	C5	H11	120.233
C2	C6	C3	119.499	C2	C6	H12	120.233
C3	C1	C4	121.002	C3	C1	Cl7	119.499
C3	C6	H12	120.267	C4	C1	Cl7	119.499
C4	C5	H11	120.267	C5	C2	C6	121.002
C5	C2	Cl8	119.499	C5	C4	H10	120.267
C6	C2	Cl8	119.499	C6	C3	H9	120.267

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

using model chemistry: B3LYP/6-31+G**

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	-0.119
2	C	-0.119
3	C	-0.201
4	C	-0.201
5	C	-0.201
6	C	-0.201
7	Cl	0.219
8	Cl	0.219
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152

<r²>	468.653
(<r²>)^1/2	21.648

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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