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	hartrees
Energy at 0K	-1150.973548
Energy at 298.15K	-1150.977657
HF Energy	-1150.615012
Nuclear repulsion energy	451.861726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3242	0.19
2	A₁	3236	3236	4.33
3	A₁	3208	3208	5.84
4	A₁	1625	1625	26.37
5	A₁	1452	1452	14.29
6	A₁	1146	1146	20.40
7	A₁	1103	1103	18.15
8	A₁	1013	1013	4.80
9	A₁	677	677	1.98
10	A₁	402	402	2.97
11	A₁	198	198	0.21
12	A₂	876	876	0.00
13	A₂	526	526	0.00
14	A₂	202	202	0.00
15	B₁	939	939	0.02
16	B₁	845	845	8.32
17	B₁	764	764	66.93
18	B₁	626	626	5.63
19	B₁	438	438	6.02
20	B₁	166	166	0.25
21	B₂	3231	3231	1.89
22	B₂	1626	1626	78.02
23	B₂	1506	1506	72.95
24	B₂	1356	1356	0.41
25	B₂	1307	1307	2.06
26	B₂	1201	1201	0.66
27	B₂	1112	1112	27.97
28	B₂	794	794	88.71
29	B₂	434	434	3.93
30	B₂	370	370	0.72

Atom	y (Å)	z (Å)
C1	0.000	2.077
C2	1.213	1.390
C3	-1.213	1.390
C4	1.195	-0.002
C5	-1.195	-0.002
C6	0.000	-0.717
Cl7	2.706	-0.883
Cl8	-2.706	-0.883
H9	0.000	3.161
H10	2.156	1.921
H11	-2.156	1.921
H12	0.000	-1.798

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3940	1.3940	2.3987	2.3987	2.7940	4.0106	4.0106	1.0839	2.1616	2.1616	3.8755
C2	1.3940		2.4260	1.3927	2.7821	2.4312	2.7196	4.5304	2.1465	1.0823	3.4106	3.4115
C3	1.3940	2.4260		2.7821	1.3927	2.4312	4.5304	2.7196	2.1465	3.4106	1.0823	3.4115
C4	2.3987	1.3927	2.7821		2.3910	1.3927	1.7484	3.9995	3.3818	2.1502	3.8643	2.1575
C5	2.3987	2.7821	1.3927	2.3910		1.3927	3.9995	1.7484	3.3818	3.8643	2.1502	2.1575
C6	2.7940	2.4312	2.4312	1.3927	1.3927		2.7109	2.7109	3.8779	3.4071	3.4071	1.0815
Cl7	4.0106	2.7196	4.5304	1.7484	3.9995	2.7109		5.4117	4.8659	2.8578	5.6127	2.8565
Cl8	4.0106	4.5304	2.7196	3.9995	1.7484	2.7109	5.4117		4.8659	5.6127	2.8578	2.8565
H9	1.0839	2.1465	2.1465	3.3818	3.3818	3.8779	4.8659	4.8659		2.4870	2.4870	4.9594
H10	2.1616	1.0823	3.4106	2.1502	3.8643	3.4071	2.8578	5.6127	2.4870		4.3120	4.2993
H11	2.1616	3.4106	1.0823	3.8643	2.1502	3.4071	5.6127	2.8578	2.4870	4.3120		4.2993
H12	3.8755	3.4115	3.4115	2.1575	2.1575	1.0815	2.8565	2.8565	4.9594	4.2993	4.2993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.805	C1	C2	H10	121.083
C1	C3	C5	118.805	C1	C3	H11	121.083
C2	C1	C3	120.948	C2	C1	H9	119.526
C2	C4	C6	121.583	C2	C4	Cl7	119.524
C3	C1	H9	119.526	C3	C5	C6	121.583
C3	C5	Cl8	119.524	C4	C2	H10	120.112
C4	C6	C5	118.275	C4	C6	H12	120.862
C5	C3	H11	120.112	C5	C6	H12	120.862
C6	C4	Cl7	118.893	C6	C5	Cl8	118.893

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

using model chemistry: B2PLYP/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	-0.199
2	C	-0.126
3	C	-0.126
4	C	-0.161
5	C	-0.161
6	C	-0.058
7	Cl	-0.058
8	Cl	-0.058
9	H	0.219
10	H	0.235
11	H	0.235
12	H	0.257

<r²>	429.973
(<r²>)^1/2	20.736

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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