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	hartrees
Energy at 0K	-1151.513544
Energy at 298.15K	-1151.517756
HF Energy	-1151.513544
Nuclear repulsion energy	450.107000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3130	1.04
2	A₁	3219	3124	0.97
3	A₁	3189	3095	4.68
4	A₁	1615	1567	24.85
5	A₁	1434	1392	14.69
6	A₁	1130	1096	20.08
7	A₁	1093	1060	19.37
8	A₁	1011	981	3.95
9	A₁	672	652	2.12
10	A₁	398	386	3.45
11	A₁	196	191	0.32
12	A₂	901	874	0.00
13	A₂	552	535	0.00
14	A₂	203	197	0.00
15	B₁	984	955	0.08
16	B₁	880	854	12.65
17	B₁	781	758	35.26
18	B₁	690	669	18.50
19	B₁	447	434	4.81
20	B₁	168	163	0.08
21	B₂	3215	3120	0.35
22	B₂	1615	1567	82.08
23	B₂	1479	1435	74.07
24	B₂	1338	1299	0.34
25	B₂	1284	1246	2.75
26	B₂	1178	1143	0.32
27	B₂	1095	1062	22.08
28	B₂	784	761	88.77
29	B₂	431	418	5.49
30	B₂	368	357	0.54

Atom	y (Å)	z (Å)
C1	0.000	2.083
C2	1.217	1.395
C3	-1.217	1.395
C4	1.196	-0.000
C5	-1.196	-0.000
C6	0.000	-0.720
Cl7	2.717	-0.886
Cl8	-2.717	-0.886
H9	0.000	3.173
H10	2.165	1.929
H11	-2.165	1.929
H12	0.000	-1.807

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3977	1.3977	2.4024	2.4024	2.8029	4.0252	4.0252	1.0902	2.1701	2.1701	3.8900
C2	1.3977		2.4336	1.3958	2.7877	2.4402	2.7310	4.5481	2.1544	1.0880	3.4234	3.4257
C3	1.3977	2.4336		2.7877	1.3958	2.4402	4.5481	2.7310	2.1544	3.4234	1.0880	3.4257
C4	2.4024	1.3958	2.7877		2.3928	1.3961	1.7604	4.0129	3.3916	2.1592	3.8757	2.1669
C5	2.4024	2.7877	1.3958	2.3928		1.3961	4.0129	1.7604	3.3916	3.8757	2.1592	2.1669
C6	2.8029	2.4402	2.4402	1.3961	1.3961		2.7226	2.7226	3.8931	3.4213	3.4213	1.0871
Cl7	4.0252	2.7310	4.5481	1.7604	4.0129	2.7226		5.4350	4.8852	2.8697	5.6360	2.8692
Cl8	4.0252	4.5481	2.7310	4.0129	1.7604	2.7226	5.4350		4.8852	5.6360	2.8697	2.8692
H9	1.0902	2.1544	2.1544	3.3916	3.3916	3.8931	4.8852	4.8852		2.4964	2.4964	4.9802
H10	2.1701	1.0880	3.4234	2.1592	3.8757	3.4213	2.8697	5.6360	2.4964		4.3293	4.3183
H11	2.1701	3.4234	1.0880	3.8757	2.1592	3.4213	5.6360	2.8697	2.4964	4.3293		4.3183
H12	3.8900	3.4257	3.4257	2.1669	2.1669	1.0871	2.8692	2.8692	4.9802	4.3183	4.3183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.637	C1	C2	H10	121.116
C1	C3	C5	118.637	C1	C3	H11	121.116
C2	C1	C3	121.050	C2	C1	H9	119.475
C2	C4	C6	121.862	C2	C4	Cl7	119.385
C3	C1	H9	119.475	C3	C5	C6	121.862
C3	C5	Cl8	119.385	C4	C2	H10	120.246
C4	C6	C5	117.950	C4	C6	H12	121.025
C5	C3	H11	120.246	C5	C6	H12	121.025
C6	C4	Cl7	118.753	C6	C5	Cl8	118.753

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.906
2	C	0.569
3	C	0.569
4	C	0.124
5	C	0.124
6	C	1.038
7	Cl	-0.241
8	Cl	-0.241
9	H	-0.743
10	H	-0.715
11	H	-0.715
12	H	-0.673

<r²>	433.004
(<r²>)^1/2	20.809

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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