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	hartrees
Energy at 0K	-1151.504731
Energy at 298.15K	-1151.508995
HF Energy	-1151.504731
Nuclear repulsion energy	453.820472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3108	0.78
2	A₁	3241	3101	1.29
3	A₁	3213	3074	4.21
4	A₁	1644	1573	27.30
5	A₁	1456	1393	15.90
6	A₁	1152	1102	25.65
7	A₁	1109	1061	14.26
8	A₁	1015	971	5.48
9	A₁	679	650	2.04
10	A₁	407	389	3.09
11	A₁	200	192	0.18
12	A₂	913	873	0.00
13	A₂	549	526	0.00
14	A₂	204	195	0.00
15	B₁	997	954	0.03
16	B₁	886	848	10.93
17	B₁	790	756	40.73
18	B₁	695	664	25.57
19	B₁	447	428	6.95
20	B₁	169	162	0.25
21	B₂	3237	3097	0.41
22	B₂	1646	1575	83.35
23	B₂	1505	1440	81.59
24	B₂	1356	1297	0.23
25	B₂	1296	1240	3.06
26	B₂	1191	1139	0.26
27	B₂	1110	1062	24.94
28	B₂	803	768	94.26
29	B₂	437	418	4.00
30	B₂	374	358	0.75

Atom	y (Å)	z (Å)
C1	0.000	2.068
C2	1.208	1.384
C3	-1.208	1.384
C4	1.191	-0.003
C5	-1.191	-0.003
C6	0.000	-0.715
Cl7	2.693	-0.879
Cl8	-2.693	-0.879
H9	0.000	3.151
H10	2.151	1.914
H11	-2.151	1.914
H12	0.000	-1.795

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3881	1.3881	2.3889	2.3889	2.7827	3.9919	3.9919	1.0830	2.1560	2.1560	3.8632
C2	1.3881		2.4160	1.3873	2.7710	2.4218	2.7066	4.5100	2.1402	1.0813	3.4001	3.4012
C3	1.3881	2.4160		2.7710	1.3873	2.4218	4.5100	2.7066	2.1402	3.4001	1.0813	3.4012
C4	2.3889	1.3873	2.7710		2.3816	1.3873	1.7390	3.9816	3.3712	2.1440	3.8523	2.1518
C5	2.3889	2.7710	1.3873	2.3816		1.3873	3.9816	1.7390	3.3712	3.8523	2.1440	2.1518
C6	2.7827	2.4218	2.4218	1.3873	1.3873		2.6983	2.6983	3.8658	3.3965	3.3965	1.0804
Cl7	3.9919	2.7066	4.5100	1.7390	3.9816	2.6983		5.3867	4.8466	2.8449	5.5912	2.8451
Cl8	3.9919	4.5100	2.7066	3.9816	1.7390	2.6983	5.3867		4.8466	5.5912	2.8449	2.8451
H9	1.0830	2.1402	2.1402	3.3712	3.3712	3.8658	4.8466	4.8466		2.4807	2.4807	4.9462
H10	2.1560	1.0813	3.4001	2.1440	3.8523	3.3965	2.8449	5.5912	2.4807		4.3010	4.2878
H11	2.1560	3.4001	1.0813	3.8523	2.1440	3.3965	5.5912	2.8449	2.4807	4.3010		4.2878
H12	3.8632	3.4012	3.4012	2.1518	2.1518	1.0804	2.8451	2.8451	4.9462	4.2878	4.2878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.797	C1	C2	H10	121.140
C1	C3	C5	118.797	C1	C3	H11	121.140
C2	C1	C3	120.983	C2	C1	H9	119.508
C2	C4	C6	121.581	C2	C4	Cl7	119.514
C3	C1	H9	119.508	C3	C5	C6	121.581
C3	C5	Cl8	119.514	C4	C2	H10	120.063
C4	C6	C5	118.261	C4	C6	H12	120.870
C5	C3	H11	120.063	C5	C6	H12	120.870
C6	C4	Cl7	118.905	C6	C5	Cl8	118.905

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

using model chemistry: mPW1PW91/6-311G**

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	-0.106
2	C	0.026
3	C	0.026
4	C	-0.267
5	C	-0.267
6	C	0.144
7	Cl	-0.046
8	Cl	-0.046
9	H	0.121
10	H	0.132
11	H	0.132
12	H	0.152

<r²>	426.003
(<r²>)^1/2	20.640

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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