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	hartrees
Energy at 0K	-1150.992900
Energy at 298.15K	-1150.985068
HF Energy	-1151.439542
Nuclear repulsion energy	450.807575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3117	0.28
2	A₁	3234	3105	2.92
3	A₁	3204	3077	6.53
4	A₁	1631	1566	25.66
5	A₁	1457	1399	11.57
6	A₁	1140	1094	15.95
7	A₁	1103	1060	21.22
8	A₁	1012	972	5.56
9	A₁	675	649	2.35
10	A₁	399	383	3.83
11	A₁	197	189	0.49
12	A₂	902	866	0.00
13	A₂	540	519	0.00
14	A₂	205	197	0.00
15	B₁	978	939	0.37
16	B₁	882	847	13.90
17	B₁	787	756	38.98
18	B₁	683	656	8.94
19	B₁	445	428	2.71
20	B₁	169	162	0.00
21	B₂	3230	3102	1.56
22	B₂	1632	1567	73.10
23	B₂	1509	1449	68.68
24	B₂	1347	1294	0.76
25	B₂	1305	1253	2.16
26	B₂	1199	1152	0.33
27	B₂	1109	1065	26.50
28	B₂	787	755	92.68
29	B₂	431	414	5.55
30	B₂	369	354	0.41

Atom	y (Å)	z (Å)
C1	0.000	2.080
C2	1.214	1.393
C3	-1.214	1.393
C4	1.196	-0.001
C5	-1.196	-0.001
C6	0.000	-0.718
Cl7	2.714	-0.885
Cl8	-2.714	-0.885
H9	0.000	3.166
H10	2.159	1.925
H11	-2.159	1.925
H12	0.000	-1.801

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3951	1.3951	2.4005	2.4005	2.7981	4.0201	4.0201	1.0862	2.1642	2.1642	3.8814
C2	1.3951		2.4283	1.3943	2.7844	2.4352	2.7278	4.5413	2.1492	1.0843	3.4146	3.4172
C3	1.3951	2.4283		2.7844	1.3943	2.4352	4.5413	2.7278	2.1492	3.4146	1.0843	3.4172
C4	2.4005	1.3943	2.7844		2.3921	1.3944	1.7569	4.0091	3.3858	2.1537	3.8686	2.1611
C5	2.4005	2.7844	1.3943	2.3921		1.3944	4.0091	1.7569	3.3858	3.8686	2.1537	2.1611
C6	2.7981	2.4352	2.4352	1.3944	1.3944		2.7195	2.7195	3.8843	3.4128	3.4128	1.0832
Cl7	4.0201	2.7278	4.5413	1.7569	4.0091	2.7195		5.4287	4.8768	2.8650	5.6255	2.8647
Cl8	4.0201	4.5413	2.7278	4.0091	1.7569	2.7195	5.4287		4.8768	5.6255	2.8650	2.8647
H9	1.0862	2.1492	2.1492	3.3858	3.3858	3.8843	4.8768	4.8768		2.4900	2.4900	4.9675
H10	2.1642	1.0843	3.4146	2.1537	3.8686	3.4128	2.8650	5.6255	2.4900		4.3174	4.3067
H11	2.1642	3.4146	1.0843	3.8686	2.1537	3.4128	5.6255	2.8650	2.4900	4.3174		4.3067
H12	3.8814	3.4172	3.4172	2.1611	2.1611	1.0832	2.8647	2.8647	4.9675	4.3067	4.3067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.853	C1	C2	H10	120.991
C1	C3	C5	118.853	C1	C3	H11	120.991
C2	C1	C3	120.966	C2	C1	H9	119.517
C2	C4	C6	121.481	C2	C4	Cl7	119.549
C3	C1	H9	119.517	C3	C5	C6	121.481
C3	C5	Cl8	119.549	C4	C2	H10	120.156
C4	C6	C5	118.366	C4	C6	H12	120.817
C5	C3	H11	120.156	C5	C6	H12	120.817
C6	C4	Cl7	118.970	C6	C5	Cl8	118.970

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

using model chemistry: G3B3

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	-0.126
2	C	-0.125
3	C	-0.125
4	C	-0.064
5	C	-0.064
6	C	-0.127
7	Cl	-0.011
8	Cl	-0.011
9	H	0.152
10	H	0.162
11	H	0.162
12	H	0.178

<r²>	431.172
(<r²>)^1/2	20.765

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

using model chemistry: G3B3

States and conformations

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