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	hartrees
Energy at 0K	-1151.543573
Energy at 298.15K	-1151.547738
HF Energy	-1151.543573
Nuclear repulsion energy	451.400090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3111	0.09
2	A₁	3212	3104	4.59
3	A₁	3182	3075	7.08
4	A₁	1619	1564	27.37
5	A₁	1448	1399	13.36
6	A₁	1133	1095	17.97
7	A₁	1098	1061	23.20
8	A₁	1013	979	5.02
9	A₁	676	653	2.30
10	A₁	398	384	3.62
11	A₁	197	190	0.21
12	A₂	897	866	0.00
13	A₂	540	522	0.00
14	A₂	202	195	0.00
15	B₁	974	942	0.15
16	B₁	874	845	12.52
17	B₁	780	754	43.45
18	B₁	686	663	21.85
19	B₁	444	430	6.17
20	B₁	166	161	0.19
21	B₂	3207	3099	2.51
22	B₂	1619	1565	79.57
23	B₂	1500	1450	75.92
24	B₂	1336	1291	1.35
25	B₂	1295	1251	1.20
26	B₂	1194	1154	0.58
27	B₂	1103	1066	28.27
28	B₂	783	757	97.99
29	B₂	432	417	5.46
30	B₂	370	357	0.96

Atom	y (Å)	z (Å)
C1	0.000	2.077
C2	1.212	1.391
C3	-1.212	1.391
C4	1.194	-0.000
C5	-1.194	-0.000
C6	0.000	-0.714
Cl7	2.712	-0.885
Cl8	-2.712	-0.885
H9	0.000	3.162
H10	2.155	1.923
H11	-2.155	1.923
H12	0.000	-1.796

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3924	1.3924	2.3956	2.3956	2.7912	4.0154	4.0154	1.0846	2.1601	2.1601	3.8730
C2	1.3924		2.4233	1.3909	2.7786	2.4288	2.7253	4.5354	2.1456	1.0828	3.4081	3.4094
C3	1.3924	2.4233		2.7786	1.3909	2.4288	4.5354	2.7253	2.1456	3.4081	1.0828	3.4094
C4	2.3956	1.3909	2.7786		2.3876	1.3911	1.7568	4.0044	3.3794	2.1497	3.8613	2.1566
C5	2.3956	2.7786	1.3909	2.3876		1.3911	4.0044	1.7568	3.3794	3.8613	2.1497	2.1566
C6	2.7912	2.4288	2.4288	1.3911	1.3911		2.7170	2.7170	3.8758	3.4055	3.4055	1.0818
Cl7	4.0154	2.7253	4.5354	1.7568	4.0044	2.7170		5.4233	4.8707	2.8623	5.6181	2.8607
Cl8	4.0154	4.5354	2.7253	4.0044	1.7568	2.7170	5.4233		4.8707	5.6181	2.8623	2.8607
H9	1.0846	2.1456	2.1456	3.3794	3.3794	3.8758	4.8707	4.8707		2.4853	2.4853	4.9576
H10	2.1601	1.0828	3.4081	2.1497	3.8613	3.4055	2.8623	5.6181	2.4853		4.3093	4.2981
H11	2.1601	3.4081	1.0828	3.8613	2.1497	3.4055	5.6181	2.8623	2.4853	4.3093		4.2981
H12	3.8730	3.4094	3.4094	2.1566	2.1566	1.0818	2.8607	2.8607	4.9576	4.2981	4.2981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.787	C1	C2	H10	121.039
C1	C3	C5	118.787	C1	C3	H11	121.039
C2	C1	C3	120.955	C2	C1	H9	119.522
C2	C4	C6	121.627	C2	C4	Cl7	119.496
C3	C1	H9	119.522	C3	C5	C6	121.627
C3	C5	Cl8	119.496	C4	C2	H10	120.174
C4	C6	C5	118.217	C4	C6	H12	120.892
C5	C3	H11	120.174	C5	C6	H12	120.892
C6	C4	Cl7	118.877	C6	C5	Cl8	118.877

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)

using model chemistry: B3LYPultrafine/6-311G*

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	-0.197
2	C	-0.110
3	C	-0.110
4	C	-0.173
5	C	-0.173
6	C	-0.036
7	Cl	-0.061
8	Cl	-0.061
9	H	0.212
10	H	0.228
11	H	0.228
12	H	0.251

<r²>	430.980
(<r²>)^1/2	20.760

All results from a given calculation for C6H4Cl2 (1,3-dichlorobenzene)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)