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	hartrees
Energy at 0K	-1137.913617
Energy at 298.15K	-1137.917159
HF Energy	-1137.913617
Nuclear repulsion energy	438.704683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3419	3123	0.00
2	A_g	1669	1525	0.00
3	A_g	1211	1106	0.00
4	A_g	1176	1074	0.00
5	A_g	779	712	0.00
6	A_g	329	300	0.00
7	A_u	985	900	0.00
8	A_u	412	376	0.00
9	B_1g	838	766	0.00
10	B_1u	3401	3107	15.45
11	B_1u	1553	1419	122.50
12	B_1u	1155	1055	102.57
13	B_1u	1036	946	21.43
14	B_1u	564	515	19.50
15	B_2g	964	881	0.00
16	B_2g	696	636	0.00
17	B_2g	292	266	0.00
18	B_2u	3416	3121	53.22
19	B_2u	1458	1332	8.57
20	B_2u	1350	1234	0.08
21	B_2u	1141	1042	1.35
22	B_2u	207	189	3.04
23	B_3g	3405	3111	0.00
24	B_3g	1654	1511	0.00
25	B_3g	1332	1217	0.00
26	B_3g	635	580	0.00
27	B_3g	331	302	0.00
28	B_3u	827	755	44.58
29	B_3u	477	435	4.10
30	B_3u	101	92	1.77

Atom	y (Å)	z (Å)
C1	0.000	1.399
C2	0.000	-1.399
C3	1.238	0.707
C4	-1.238	0.707
C5	-1.238	-0.707
C6	1.238	-0.707
Cl7	0.000	3.204
Cl8	0.000	-3.204
H9	2.189	1.268
H10	-2.189	1.268
H11	-2.189	-1.268
H12	2.189	-1.268

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7971	1.4184	1.4184	2.4424	2.4424	1.8052	4.6022	2.1931	2.1931	3.4500	3.4500
C2	2.7971		2.4424	2.4424	1.4184	1.4184	4.6022	1.8052	3.4500	3.4500	2.1931	2.1931
C3	1.4184	2.4424		2.4766	2.8516	1.4135	2.7872	4.1018	1.1041	3.4732	3.9556	2.1917
C4	1.4184	2.4424	2.4766		1.4135	2.8516	2.7872	4.1018	3.4732	1.1041	2.1917	3.9556
C5	2.4424	1.4184	2.8516	1.4135		2.4766	4.1018	2.7872	3.9556	2.1917	1.1041	3.4732
C6	2.4424	1.4184	1.4135	2.8516	2.4766		4.1018	2.7872	2.1917	3.9556	3.4732	1.1041
Cl7	1.8052	4.6022	2.7872	2.7872	4.1018	4.1018		6.4074	2.9224	2.9224	4.9787	4.9787
Cl8	4.6022	1.8052	4.1018	4.1018	2.7872	2.7872	6.4074		4.9787	4.9787	2.9224	2.9224
H9	2.1931	3.4500	1.1041	3.4732	3.9556	2.1917	2.9224	4.9787		4.3784	5.0597	2.5358
H10	2.1931	3.4500	3.4732	1.1041	2.1917	3.9556	2.9224	4.9787	4.3784		2.5358	5.0597
H11	3.4500	2.1931	3.9556	2.1917	1.1041	3.4732	4.9787	2.9224	5.0597	2.5358		4.3784
H12	3.4500	2.1931	2.1917	3.9556	3.4732	1.1041	4.9787	2.9224	2.5358	5.0597	4.3784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.191	C1	C3	H9	120.264
C1	C4	C5	119.191	C1	C4	H10	120.264
C2	C5	C4	119.191	C2	C5	H11	120.264
C2	C6	C3	119.191	C2	C6	H12	120.264
C3	C1	C4	121.619	C3	C1	Cl7	119.191
C3	C6	H12	120.545	C4	C1	Cl7	119.191
C4	C5	H11	120.545	C5	C2	C6	121.619
C5	C2	Cl8	119.191	C5	C4	H10	120.545
C6	C2	Cl8	119.191	C6	C3	H9	120.545

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

using model chemistry: PBEPBE/STO-3G

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	0.025
2	C	0.025
3	C	-0.073
4	C	-0.073
5	C	-0.073
6	C	-0.073
7	Cl	-0.102
8	Cl	-0.102
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111

<r²>	482.736
(<r²>)^1/2	21.971

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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