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	hartrees
Energy at 0K	-1145.605118
Energy at 298.15K	-1145.609446
HF Energy	-1145.605118
Nuclear repulsion energy	444.442165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	3129	0.00
2	A_g	1646	1578	0.00
3	A_g	1243	1191	0.00
4	A_g	1143	1096	0.00
5	A_g	767	736	0.00
6	A_g	332	318	0.00
7	A_u	1061	1017	0.00
8	A_u	449	430	0.00
9	B_1g	898	861	0.00
10	B_1u	3250	3116	1.02
11	B_1u	1551	1487	100.64
12	B_1u	1135	1088	86.93
13	B_1u	1071	1027	76.82
14	B_1u	534	512	35.87
15	B_2g	1060	1016	0.00
16	B_2g	773	741	0.00
17	B_2g	307	294	0.00
18	B_2u	3262	3127	2.88
19	B_2u	1455	1395	9.21
20	B_2u	1317	1263	2.66
21	B_2u	1156	1109	4.25
22	B_2u	202	194	1.96
23	B_3g	3251	3117	0.00
24	B_3g	1665	1596	0.00
25	B_3g	1374	1317	0.00
26	B_3g	670	643	0.00
27	B_3g	340	326	0.00
28	B_3u	908	871	79.61
29	B_3u	523	501	31.60
30	B_3u	97	93	0.84

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.214	0.698
C4	-1.214	0.698
C5	-1.214	-0.698
C6	1.214	-0.698
Cl7	0.000	3.174
Cl8	0.000	-3.174
H9	2.142	1.253
H10	-2.142	1.253
H11	-2.142	-1.253
H12	2.142	-1.253

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7352	1.3865	1.3865	2.3957	2.3957	1.8066	4.5417	2.1450	2.1450	3.3849	3.3849
C2	2.7352		2.3957	2.3957	1.3865	1.3865	4.5417	1.8066	3.3849	3.3849	2.1450	2.1450
C3	1.3865	2.3957		2.4280	2.8005	1.3956	2.7579	4.0578	1.0816	3.4016	3.8819	2.1606
C4	1.3865	2.3957	2.4280		1.3956	2.8005	2.7579	4.0578	3.4016	1.0816	2.1606	3.8819
C5	2.3957	1.3865	2.8005	1.3956		2.4280	4.0578	2.7579	3.8819	2.1606	1.0816	3.4016
C6	2.3957	1.3865	1.3956	2.8005	2.4280		4.0578	2.7579	2.1606	3.8819	3.4016	1.0816
Cl7	1.8066	4.5417	2.7579	2.7579	4.0578	4.0578		6.3483	2.8771	2.8771	4.9184	4.9184
Cl8	4.5417	1.8066	4.0578	4.0578	2.7579	2.7579	6.3483		4.9184	4.9184	2.8771	2.8771
H9	2.1450	3.3849	1.0816	3.4016	3.8819	2.1606	2.8771	4.9184		4.2839	4.9635	2.5067
H10	2.1450	3.3849	3.4016	1.0816	2.1606	3.8819	2.8771	4.9184	4.2839		2.5067	4.9635
H11	3.3849	2.1450	3.8819	2.1606	1.0816	3.4016	4.9184	2.8771	4.9635	2.5067		4.2839
H12	3.3849	2.1450	2.1606	3.8819	3.4016	1.0816	4.9184	2.8771	2.5067	4.9635	4.2839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.888	C1	C3	H9	120.204
C1	C4	C5	118.888	C1	C4	H10	120.204
C2	C5	C4	118.888	C2	C5	H11	120.204
C2	C6	C3	118.888	C2	C6	H12	120.204
C3	C1	C4	122.225	C3	C1	Cl7	118.888
C3	C6	H12	120.909	C4	C1	Cl7	118.888
C4	C5	H11	120.909	C5	C2	C6	122.225
C5	C2	Cl8	118.888	C5	C4	H10	120.909
C6	C2	Cl8	118.888	C6	C3	H9	120.909

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

using model chemistry: M06-2X/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	-0.326
2	C	-0.326
3	C	-0.157
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	Cl	0.135
8	Cl	0.135
9	H	0.252
10	H	0.252
11	H	0.252
12	H	0.252

<r²>	475.291
(<r²>)^1/2	21.801

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

using model chemistry: M06-2X/3-21G

States and conformations

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