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	hartrees
Energy at 0K	-1150.864752
Energy at 298.15K	-1150.868685
HF Energy	-1150.864752
Nuclear repulsion energy	450.220766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3116	0.89
2	A₁	3147	3111	0.73
3	A₁	3118	3083	4.16
4	A₁	1570	1553	30.04
5	A₁	1402	1386	12.56
6	A₁	1103	1091	19.49
7	A₁	1071	1059	22.40
8	A₁	985	974	4.49
9	A₁	656	649	1.97
10	A₁	390	385	3.66
11	A₁	192	190	0.32
12	A₂	852	842	0.00
13	A₂	515	509	0.00
14	A₂	192	190	0.00
15	B₁	902	892	0.03
16	B₁	823	813	7.50
17	B₁	743	735	52.77
18	B₁	584	577	7.68
19	B₁	419	415	4.51
20	B₁	159	157	0.19
21	B₂	3143	3108	0.35
22	B₂	1570	1552	86.49
23	B₂	1447	1431	81.55
24	B₂	1335	1319	0.11
25	B₂	1257	1242	3.66
26	B₂	1157	1144	0.39
27	B₂	1068	1056	22.72
28	B₂	769	761	93.89
29	B₂	421	416	5.69
30	B₂	360	355	0.44

Atom	y (Å)	z (Å)
C1	0.000	2.082
C2	1.216	1.395
C3	-1.216	1.395
C4	1.197	-0.001
C5	-1.197	-0.001
C6	0.000	-0.718
Cl7	2.717	-0.886
Cl8	-2.717	-0.886
H9	0.000	3.173
H10	2.165	1.930
H11	-2.165	1.930
H12	0.000	-1.807

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3967	1.3967	2.4023	2.4023	2.8004	4.0238	4.0238	1.0914	2.1707	2.1707	3.8894
C2	1.3967		2.4325	1.3960	2.7883	2.4386	2.7307	4.5467	2.1543	1.0896	3.4237	3.4258
C3	1.3967	2.4325		2.7883	1.3960	2.4386	4.5467	2.7307	2.1543	3.4237	1.0896	3.4258
C4	2.4023	1.3960	2.7883		2.3950	1.3961	1.7585	4.0130	3.3924	2.1599	3.8778	2.1676
C5	2.4023	2.7883	1.3960	2.3950		1.3961	4.0130	1.7585	3.3924	3.8778	2.1599	2.1676
C6	2.8004	2.4386	2.4386	1.3961	1.3961		2.7217	2.7217	3.8918	3.4212	3.4212	1.0890
Cl7	4.0238	2.7307	4.5467	1.7585	4.0130	2.7217		5.4331	4.8848	2.8701	5.6362	2.8684
Cl8	4.0238	4.5467	2.7307	4.0130	1.7585	2.7217	5.4331		4.8848	5.6362	2.8701	2.8684
H9	1.0914	2.1543	2.1543	3.3924	3.3924	3.8918	4.8848	4.8848		2.4969	2.4969	4.9808
H10	2.1707	1.0896	3.4237	2.1599	3.8778	3.4212	2.8701	5.6362	2.4969		4.3309	4.3196
H11	2.1707	3.4237	1.0896	3.8778	2.1599	3.4212	5.6362	2.8701	2.4969	4.3309		4.3196
H12	3.8894	3.4258	3.4258	2.1676	2.1676	1.0890	2.8684	2.8684	4.9808	4.3196	4.3196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.680	C1	C2	H10	121.140
C1	C3	C5	118.680	C1	C3	H11	121.140
C2	C1	C3	121.098	C2	C1	H9	119.451
C2	C4	C6	121.710	C2	C4	Cl7	119.477
C3	C1	H9	119.451	C3	C5	C6	121.710
C3	C5	Cl8	119.477	C4	C2	H10	120.180
C4	C6	C5	118.122	C4	C6	H12	120.939
C5	C3	H11	120.180	C5	C6	H12	120.939
C6	C4	Cl7	118.814	C6	C5	Cl8	118.814

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.084
2	C	-0.064
3	C	-0.064
4	C	-0.082
5	C	-0.082
6	C	-0.017
7	Cl	-0.069
8	Cl	-0.069
9	H	0.115
10	H	0.134
11	H	0.134
12	H	0.147

<r²>	432.357
(<r²>)^1/2	20.793

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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