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	hartrees
Energy at 0K	-1148.641286
Energy at 298.15K	-1148.645952
HF Energy	-1148.641286
Nuclear repulsion energy	456.030920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3379	3063	0.31
2	A₁	3370	3054	3.41
3	A₁	3337	3025	6.08
4	A₁	1755	1591	28.98
5	A₁	1556	1411	15.80
6	A₁	1228	1113	24.62
7	A₁	1175	1065	14.31
8	A₁	1085	983	2.11
9	A₁	726	658	2.25
10	A₁	430	390	3.37
11	A₁	212	192	0.45
12	A₂	1030	933	0.00
13	A₂	603	547	0.00
14	A₂	226	205	0.00
15	B₁	1115	1010	0.27
16	B₁	1015	920	15.83
17	B₁	886	803	44.03
18	B₁	757	687	21.22
19	B₁	488	443	4.43
20	B₁	185	168	0.08
21	B₂	3365	3050	1.43
22	B₂	1761	1596	83.10
23	B₂	1625	1472	67.45
24	B₂	1428	1294	2.60
25	B₂	1299	1178	0.17
26	B₂	1198	1085	20.73
27	B₂	1170	1061	8.10
28	B₂	851	771	83.03
29	B₂	465	421	4.17
30	B₂	397	360	0.40

Atom	y (Å)	z (Å)
C1	0.000	2.057
C2	1.201	1.376
C3	-1.201	1.376
C4	1.183	-0.002
C5	-1.183	-0.002
C6	0.000	-0.708
Cl7	2.682	-0.875
Cl8	-2.682	-0.875
H9	0.000	3.129
H10	2.133	1.902
H11	-2.133	1.902
H12	0.000	-1.778

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3803	1.3803	2.3744	2.3744	2.7649	3.9731	3.9731	1.0724	2.1385	2.1385	3.8345
C2	1.3803		2.4012	1.3777	2.7532	2.4050	2.6941	4.4875	2.1250	1.0707	3.3748	3.3743
C3	1.3803	2.4012		2.7532	1.3777	2.4050	4.4875	2.6941	2.1250	3.3748	1.0707	3.3743
C4	2.3744	1.3777	2.7532		2.3665	1.3780	1.7343	3.9624	3.3470	2.1277	3.8239	2.1340
C5	2.3744	2.7532	1.3777	2.3665		1.3780	3.9624	1.7343	3.3470	3.8239	2.1277	2.1340
C6	2.7649	2.4050	2.4050	1.3780	1.3780		2.6870	2.6870	3.8373	3.3709	3.3709	1.0696
Cl7	3.9731	2.6941	4.4875	1.7343	3.9624	2.6870		5.3638	4.8189	2.8305	5.5581	2.8299
Cl8	3.9731	4.4875	2.6941	3.9624	1.7343	2.6870	5.3638		4.8189	5.5581	2.8305	2.8299
H9	1.0724	2.1250	2.1250	3.3470	3.3470	3.8373	4.8189	4.8189		2.4606	2.4606	4.9069
H10	2.1385	1.0707	3.3748	2.1277	3.8239	3.3709	2.8305	5.5581	2.4606		4.2658	4.2534
H11	2.1385	3.3748	1.0707	3.8239	2.1277	3.3709	5.5581	2.8305	2.4606	4.2658		4.2534
H12	3.8345	3.3743	3.3743	2.1340	2.1340	1.0696	2.8299	2.8299	4.9069	4.2534	4.2534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.840	C1	C2	H10	120.987
C1	C3	C5	118.840	C1	C3	H11	120.987
C2	C1	C3	120.876	C2	C1	H9	119.562
C2	C4	C6	121.558	C2	C4	Cl7	119.494
C3	C1	H9	119.562	C3	C5	C6	121.558
C3	C5	Cl8	119.494	C4	C2	H10	120.173
C4	C6	C5	118.328	C4	C6	H12	120.836
C5	C3	H11	120.173	C5	C6	H12	120.836
C6	C4	Cl7	118.948	C6	C5	Cl8	118.948

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

using model chemistry: HF/Def2TZVPP

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	-0.122
2	C	-0.057
3	C	-0.057
4	C	0.032
5	C	0.032
6	C	-0.046
7	Cl	-0.095
8	Cl	-0.095
9	H	0.103
10	H	0.101
11	H	0.101
12	H	0.104

<r²>	422.936
(<r²>)^1/2	20.565

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

using model chemistry: HF/Def2TZVPP

States and conformations

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