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	hartrees
Energy at 0K	-1145.062670
Energy at 298.15K	-1145.066885
HF Energy	-1144.851793
Nuclear repulsion energy	444.881564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3270	3.69
2	A₁	3260	3260	0.47
3	A₁	3230	3230	2.57
4	A₁	1611	1611	29.70
5	A₁	1466	1466	12.43
6	A₁	1149	1149	12.41
7	A₁	1104	1104	23.41
8	A₁	1041	1041	3.32
9	A₁	691	691	1.99
10	A₁	381	381	4.62
11	A₁	180	180	0.87
12	A₂	950	950	0.00
13	A₂	554	554	0.00
14	A₂	211	211	0.00
15	B₁	1013	1013	0.77
16	B₁	941	941	20.66
17	B₁	820	820	43.05
18	B₁	715	715	33.55
19	B₁	460	460	6.15
20	B₁	169	169	0.02
21	B₂	3254	3254	0.10
22	B₂	1601	1601	78.67
23	B₂	1523	1523	52.02
24	B₂	1365	1365	2.84
25	B₂	1314	1314	0.00
26	B₂	1240	1240	0.44
27	B₂	1115	1115	20.72
28	B₂	767	767	81.38
29	B₂	425	425	8.83
30	B₂	343	343	0.34

Atom	y (Å)	z (Å)
C1	0.000	2.101
C2	1.216	1.407
C3	-1.216	1.407
C4	1.187	0.018
C5	-1.187	0.018
C6	0.000	-0.705
Cl7	2.770	-0.904
Cl8	-2.770	-0.904
H9	0.000	3.183
H10	2.160	1.932
H11	-2.160	1.932
H12	0.000	-1.785

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3996	1.3996	2.3977	2.3977	2.8058	4.0871	4.0871	1.0822	2.1667	2.1667	3.8854
C2	1.3996		2.4311	1.3896	2.7756	2.4369	2.7856	4.6075	2.1521	1.0806	3.4162	3.4153
C3	1.3996	2.4311		2.7756	1.3896	2.4369	4.6075	2.7856	2.1521	3.4162	1.0806	3.4153
C4	2.3977	1.3896	2.7756		2.3747	1.3900	1.8319	4.0637	3.3806	2.1471	3.8561	2.1583
C5	2.3977	2.7756	1.3896	2.3747		1.3900	4.0637	1.8319	3.3806	3.8561	2.1471	2.1583
C6	2.8058	2.4369	2.4369	1.3900	1.3900		2.7775	2.7775	3.8880	3.4087	3.4087	1.0796
Cl7	4.0871	2.7856	4.6075	1.8319	4.0637	2.7775		5.5407	4.9376	2.9010	5.6880	2.9069
Cl8	4.0871	4.6075	2.7856	4.0637	1.8319	2.7775	5.5407		4.9376	5.6880	2.9010	2.9069
H9	1.0822	2.1521	2.1521	3.3806	3.3806	3.8880	4.9376	4.9376		2.4962	2.4962	4.9676
H10	2.1667	1.0806	3.4162	2.1471	3.8561	3.4087	2.9010	5.6880	2.4962		4.3202	4.2987
H11	2.1667	3.4162	1.0806	3.8561	2.1471	3.4087	5.6880	2.9010	2.4962	4.3202		4.2987
H12	3.8854	3.4153	3.4153	2.1583	2.1583	1.0796	2.9069	2.9069	4.9676	4.2987	4.2987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.552	C1	C2	H10	121.228
C1	C3	C5	118.552	C1	C3	H11	121.228
C2	C1	C3	120.572	C2	C1	H9	119.714
C2	C4	C6	122.491	C2	C4	Cl7	119.055
C3	C1	H9	119.714	C3	C5	C6	122.491
C3	C5	Cl8	119.055	C4	C2	H10	120.220
C4	C6	C5	117.343	C4	C6	H12	121.329
C5	C3	H11	120.220	C5	C6	H12	121.329
C6	C4	Cl7	118.455	C6	C5	Cl8	118.455

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

using model chemistry: B2PLYP/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	-0.176
2	C	-0.165
3	C	-0.165
4	C	-0.256
5	C	-0.256
6	C	-0.132
7	Cl	0.103
8	Cl	0.103
9	H	0.221
10	H	0.234
11	H	0.234
12	H	0.254

<r²>	444.829
(<r²>)^1/2	21.091

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

using model chemistry: B2PLYP/3-21G

States and conformations

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