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	hartrees
Energy at 0K	-1150.843839
Energy at 298.15K	-1150.847815
HF Energy	-1150.843839
Nuclear repulsion energy	450.271744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3121	0.05
2	A₁	3146	3113	3.84
3	A₁	3116	3084	6.56
4	A₁	1577	1560	27.71
5	A₁	1406	1392	13.45
6	A₁	1105	1093	20.28
7	A₁	1072	1061	20.87
8	A₁	981	971	5.95
9	A₁	655	648	2.12
10	A₁	390	386	3.46
11	A₁	193	191	0.18
12	A₂	849	840	0.00
13	A₂	521	516	0.00
14	A₂	194	192	0.00
15	B₁	927	918	0.09
16	B₁	827	819	12.05
17	B₁	743	735	43.82
18	B₁	661	654	20.12
19	B₁	428	424	6.50
20	B₁	161	159	0.29
21	B₂	3141	3108	2.42
22	B₂	1577	1561	83.46
23	B₂	1452	1437	82.21
24	B₂	1340	1326	0.07
25	B₂	1260	1247	3.04
26	B₂	1159	1146	0.45
27	B₂	1072	1061	27.42
28	B₂	767	759	99.83
29	B₂	421	416	5.18
30	B₂	360	357	0.80

Atom	y (Å)	z (Å)
C1	0.000	2.083
C2	1.217	1.395
C3	-1.217	1.395
C4	1.199	-0.002
C5	-1.199	-0.002
C6	0.000	-0.720
Cl7	2.714	-0.886
Cl8	-2.714	-0.886
H9	0.000	3.176
H10	2.168	1.931
H11	-2.168	1.931
H12	0.000	-1.811

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3982	1.3982	2.4058	2.4058	2.8034	4.0228	4.0228	1.0930	2.1731	2.1731	3.8937
C2	1.3982		2.4346	1.3978	2.7918	2.4408	2.7286	4.5455	2.1571	1.0911	3.4273	3.4292
C3	1.3982	2.4346		2.7918	1.3978	2.4408	4.5455	2.7286	2.1571	3.4273	1.0911	3.4292
C4	2.4058	1.3978	2.7918		2.3989	1.3979	1.7537	4.0123	3.3973	2.1625	3.8829	2.1698
C5	2.4058	2.7918	1.3978	2.3989		1.3979	4.0123	1.7537	3.3973	3.8829	2.1625	2.1698
C6	2.8034	2.4408	2.4408	1.3979	1.3979		2.7194	2.7194	3.8964	3.4248	3.4248	1.0903
Cl7	4.0228	2.7286	4.5455	1.7537	4.0123	2.7194		5.4287	4.8855	2.8696	5.6366	2.8675
Cl8	4.0228	4.5455	2.7286	4.0123	1.7537	2.7194	5.4287		4.8855	5.6366	2.8696	2.8675
H9	1.0930	2.1571	2.1571	3.3973	3.3973	3.8964	4.8855	4.8855		2.4999	2.4999	4.9867
H10	2.1731	1.0911	3.4273	2.1625	3.8829	3.4248	2.8696	5.6366	2.4999		4.3356	4.3243
H11	2.1731	3.4273	1.0911	3.8829	2.1625	3.4248	5.6366	2.8696	2.4999	4.3356		4.3243
H12	3.8937	3.4292	3.4292	2.1698	2.1698	1.0903	2.8675	2.8675	4.9867	4.3243	4.3243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.735	C1	C2	H10	121.123
C1	C3	C5	118.735	C1	C3	H11	121.123
C2	C1	C3	121.066	C2	C1	H9	119.467
C2	C4	C6	121.634	C2	C4	Cl7	119.518
C3	C1	H9	119.467	C3	C5	C6	121.634
C3	C5	Cl8	119.518	C4	C2	H10	120.143
C4	C6	C5	118.197	C4	C6	H12	120.902
C5	C3	H11	120.143	C5	C6	H12	120.902
C6	C4	Cl7	118.847	C6	C5	Cl8	118.847

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

using model chemistry: PBEPBE/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	-0.198
2	C	-0.099
3	C	-0.099
4	C	-0.190
5	C	-0.190
6	C	-0.023
7	Cl	-0.046
8	Cl	-0.046
9	H	0.206
10	H	0.221
11	H	0.221
12	H	0.242

<r²>	432.307
(<r²>)^1/2	20.792

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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