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	hartrees
Energy at 0K	-1147.855236
Energy at 298.15K	-1147.859330
HF Energy	-1147.855236
Nuclear repulsion energy	453.649554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3134	2.43
2	A₁	3155	3130	0.02
3	A₁	3130	3105	2.13
4	A₁	1620	1607	26.81
5	A₁	1413	1402	18.18
6	A₁	1139	1130	26.62
7	A₁	1066	1057	8.42
8	A₁	983	975	4.95
9	A₁	659	654	1.43
10	A₁	402	399	2.98
11	A₁	194	192	0.36
12	A₂	870	863	0.00
13	A₂	540	536	0.00
14	A₂	199	197	0.00
15	B₁	950	942	0.10
16	B₁	854	848	11.45
17	B₁	759	753	26.61
18	B₁	678	673	19.54
19	B₁	434	431	4.42
20	B₁	164	163	0.15
21	B₂	3151	3126	0.15
22	B₂	1622	1610	80.74
23	B₂	1451	1440	85.71
24	B₂	1418	1407	4.62
25	B₂	1214	1204	5.91
26	B₂	1121	1112	0.04
27	B₂	1057	1049	10.95
28	B₂	797	790	81.10
29	B₂	426	422	3.35
30	B₂	360	358	0.15

Atom	y (Å)	z (Å)
C1	0.000	2.069
C2	1.211	1.385
C3	-1.211	1.385
C4	1.194	-0.006
C5	-1.194	-0.006
C6	0.000	-0.719
Cl7	2.688	-0.878
Cl8	-2.688	-0.878
H9	0.000	3.170
H10	2.172	1.919
H11	-2.172	1.919
H12	0.000	-1.818

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3909	1.3909	2.3948	2.3948	2.7883	3.9888	3.9888	1.1009	2.1773	2.1773	3.8871
C2	1.3909		2.4221	1.3917	2.7790	2.4278	2.7023	4.5081	2.1571	1.0994	3.4250	3.4243
C3	1.3909	2.4221		2.7790	1.3917	2.4278	4.5081	2.7023	2.1571	3.4250	1.0994	3.4243
C4	2.3948	1.3917	2.7790		2.3889	1.3909	1.7291	3.9790	3.3938	2.1594	3.8783	2.1698
C5	2.3948	2.7790	1.3917	2.3889		1.3909	3.9790	1.7291	3.3938	3.8783	2.1594	2.1698
C6	2.7883	2.4278	2.4278	1.3909	1.3909		2.6926	2.6926	3.8892	3.4172	3.4172	1.0989
Cl7	3.9888	2.7023	4.5081	1.7291	3.9790	2.6926		5.3758	4.8591	2.8440	5.6073	2.8476
Cl8	3.9888	4.5081	2.7023	3.9790	1.7291	2.6926	5.3758		4.8591	5.6073	2.8440	2.8476
H9	1.1009	2.1571	2.1571	3.3938	3.3938	3.8892	4.8591	4.8591		2.5067	2.5067	4.9881
H10	2.1773	1.0994	3.4250	2.1594	3.8783	3.4172	2.8440	5.6073	2.5067		4.3443	4.3223
H11	2.1773	3.4250	1.0994	3.8783	2.1594	3.4172	5.6073	2.8440	2.5067	4.3443		4.3223
H12	3.8871	3.4243	3.4243	2.1698	2.1698	1.0989	2.8476	2.8476	4.9881	4.3223	4.3223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.781	C1	C2	H10	121.488
C1	C3	C5	118.781	C1	C3	H11	121.488
C2	C1	C3	121.075	C2	C1	H9	119.463
C2	C4	C6	121.500	C2	C4	Cl7	119.580
C3	C1	H9	119.463	C3	C5	C6	121.500
C3	C5	Cl8	119.580	C4	C2	H10	119.732
C4	C6	C5	118.363	C4	C6	H12	120.818
C5	C3	H11	119.732	C5	C6	H12	120.818
C6	C4	Cl7	118.920	C6	C5	Cl8	118.920

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

using model chemistry: SVWN/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	-0.022
2	C	0.076
3	C	0.076
4	C	-0.175
5	C	-0.175
6	C	0.173
7	Cl	-0.041
8	Cl	-0.041
9	H	0.038
10	H	0.028
11	H	0.028
12	H	0.034

<r²>	425.063
(<r²>)^1/2	20.617

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

using model chemistry: SVWN/cc-pVDZ

States and conformations

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