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	hartrees
Energy at 0K	-1151.552073
Energy at 298.15K	-1151.556364
HF Energy	-1151.552073
Nuclear repulsion energy	454.874456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3113	0.81
2	A₁	3237	3105	1.06
3	A₁	3208	3077	4.23
4	A₁	1641	1574	26.59
5	A₁	1457	1398	15.06
6	A₁	1154	1107	23.23
7	A₁	1109	1064	13.48
8	A₁	1021	979	3.59
9	A₁	680	652	1.84
10	A₁	407	391	3.01
11	A₁	198	190	0.35
12	A₂	924	886	0.00
13	A₂	556	533	0.00
14	A₂	205	197	0.00
15	B₁	1005	964	0.20
16	B₁	908	871	14.87
17	B₁	801	768	35.87
18	B₁	703	674	19.16
19	B₁	449	431	4.16
20	B₁	170	163	0.08
21	B₂	3232	3100	0.35
22	B₂	1643	1576	77.44
23	B₂	1507	1446	75.14
24	B₂	1354	1298	0.40
25	B₂	1299	1246	3.44
26	B₂	1190	1142	0.39
27	B₂	1110	1065	21.84
28	B₂	805	773	83.32
29	B₂	436	418	3.84
30	B₂	369	354	0.29

Atom	y (Å)	z (Å)
C1	0.000	2.063
C2	1.206	1.381
C3	-1.206	1.381
C4	1.189	-0.004
C5	-1.189	-0.004
C6	0.000	-0.713
Cl7	2.687	-0.876
Cl8	-2.687	-0.876
H9	0.000	3.145
H10	2.147	1.910
H11	-2.147	1.910
H12	0.000	-1.792

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3853	1.3853	2.3845	2.3845	2.7765	3.9822	3.9822	1.0815	2.1525	2.1525	3.8553
C2	1.3853		2.4114	1.3848	2.7662	2.4166	2.6998	4.4995	2.1363	1.0797	3.3942	3.3945
C3	1.3853	2.4114		2.7662	1.3848	2.4166	4.4995	2.6998	2.1363	3.3942	1.0797	3.3945
C4	2.3845	1.3848	2.7662		2.3781	1.3847	1.7332	3.9726	3.3654	2.1400	3.8459	2.1476
C5	2.3845	2.7662	1.3848	2.3781		1.3847	3.9726	1.7332	3.3654	3.8459	2.1400	2.1476
C6	2.7765	2.4166	2.4166	1.3847	1.3847		2.6915	2.6915	3.8580	3.3898	3.3898	1.0788
Cl7	3.9822	2.6998	4.4995	1.7332	3.9726	2.6915		5.3731	4.8359	2.8380	5.5791	2.8383
Cl8	3.9822	4.4995	2.6998	3.9726	1.7332	2.6915	5.3731		4.8359	5.5791	2.8380	2.8383
H9	1.0815	2.1363	2.1363	3.3654	3.3654	3.8580	4.8359	4.8359		2.4768	2.4768	4.9368
H10	2.1525	1.0797	3.3942	2.1400	3.8459	3.3898	2.8380	5.5791	2.4768		4.2941	4.2796
H11	2.1525	3.3942	1.0797	3.8459	2.1400	3.3898	5.5791	2.8380	2.4768	4.2941		4.2796
H12	3.8553	3.3945	3.3945	2.1476	2.1476	1.0788	2.8383	2.8383	4.9368	4.2796	4.2796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.811	C1	C2	H10	121.176
C1	C3	C5	118.811	C1	C3	H11	121.176
C2	C1	C3	121.001	C2	C1	H9	119.499
C2	C4	C6	121.519	C2	C4	Cl7	119.543
C3	C1	H9	119.499	C3	C5	C6	121.519
C3	C5	Cl8	119.543	C4	C2	H10	120.014
C4	C6	C5	118.340	C4	C6	H12	120.830
C5	C3	H11	120.014	C5	C6	H12	120.830
C6	C4	Cl7	118.939	C6	C5	Cl8	118.939

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.086
2	C	-0.091
3	C	-0.091
4	C	0.043
5	C	0.043
6	C	-0.077
7	Cl	-0.108
8	Cl	-0.108
9	H	0.111
10	H	0.118
11	H	0.118
12	H	0.129

<r²>	423.813
(<r²>)^1/2	20.587

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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