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	hartrees
Energy at 0K	-1150.963545
Energy at 298.15K	-1150.967821
HF Energy	-1150.963545
Nuclear repulsion energy	469.336008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3117	2.84
2	A₁	3224	3102	4.88
3	A₁	1638	1576	5.87
4	A₁	1491	1435	66.90
5	A₁	1361	1310	1.45
6	A₁	1176	1131	10.28
7	A₁	1162	1118	35.28
8	A₁	1067	1026	8.13
9	A₁	674	649	15.10
10	A₁	489	470	6.14
11	A₁	202	195	0.01
12	A₂	993	955	0.00
13	A₂	869	836	0.00
14	A₂	713	686	0.00
15	A₂	529	509	0.00
16	A₂	137	132	0.00
17	B₁	960	924	1.50
18	B₁	761	732	65.06
19	B₁	449	432	5.26
20	B₁	238	229	1.18
21	B₂	3235	3113	1.52
22	B₂	3212	3090	1.01
23	B₂	1642	1580	8.92
24	B₂	1456	1400	18.94
25	B₂	1265	1217	2.65
26	B₂	1150	1107	0.77
27	B₂	1036	997	36.85
28	B₂	755	726	16.82
29	B₂	432	415	0.47
30	B₂	339	327	0.24

Atom	y (Å)	z (Å)
C1	0.699	-0.028
C2	-0.699	-0.028
C3	1.394	1.181
C4	-1.394	1.181
C5	0.697	2.385
C6	-0.697	2.385
Cl7	1.595	-1.513
Cl8	-1.595	-1.513
H9	2.482	1.162
H10	-2.482	1.162
H11	1.249	3.325
H12	-1.249	3.325

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3990	1.3945	2.4174	2.4139	2.7888	1.7337	2.7330	2.1440	3.3974	3.3983	3.8785
C2	1.3990		2.4174	1.3945	2.7888	2.4139	2.7330	1.7337	3.3974	2.1440	3.8785	3.3983
C3	1.3945	2.4174		2.7873	1.3914	2.4128	2.7012	4.0238	1.0889	3.8761	2.1489	3.4030
C4	2.4174	1.3945	2.7873		2.4128	1.3914	4.0238	2.7012	3.8761	1.0889	3.4030	2.1489
C5	2.4139	2.7888	1.3914	2.4128		1.3941	4.0003	4.5222	2.1640	3.4065	1.0897	2.1610
C6	2.7888	2.4139	2.4128	1.3914	1.3941		4.5222	4.0003	3.4065	2.1640	2.1610	1.0897
Cl7	1.7337	2.7330	2.7012	4.0238	4.0003	4.5222		3.1909	2.8183	4.8770	4.8501	5.6120
Cl8	2.7330	1.7337	4.0238	2.7012	4.5222	4.0003	3.1909		4.8770	2.8183	5.6120	4.8501
H9	2.1440	3.3974	1.0889	3.8761	2.1640	3.4065	2.8183	4.8770		4.9647	2.4896	4.3127
H10	3.3974	2.1440	3.8761	1.0889	3.4065	2.1640	4.8770	2.8183	4.9647		4.3127	2.4896
H11	3.3983	3.8785	2.1489	3.4030	1.0897	2.1610	4.8501	5.6120	2.4896	4.3127		2.4979
H12	3.8785	3.3983	3.4030	2.1489	2.1610	1.0897	5.6120	4.8501	4.3127	2.4896	2.4979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.853	C1	C2	Cl8	121.118
C1	C3	C5	120.102	C1	C3	H9	118.876
C2	C1	C3	119.853	C2	C1	Cl7	121.118
C2	C4	C6	120.102	C2	C4	H10	118.876
C3	C1	Cl7	119.028	C3	C5	C6	120.044
C3	C5	H11	119.529	C4	C2	Cl8	119.028
C4	C6	C5	120.044	C4	C6	H12	119.529
C5	C3	H9	121.022	C5	C6	H12	120.427
C6	C4	H10	121.022	C6	C5	H11	120.427

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)

using model chemistry: HSEh1PBE/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	0.277
2	C	0.277
3	C	0.582
4	C	0.582
5	C	0.541
6	C	0.541
7	Cl	-0.250
8	Cl	-0.250
9	H	-0.568
10	H	-0.568
11	H	-0.582
12	H	-0.582

<r²>	360.842
(<r²>)^1/2	18.996

All results from a given calculation for C6H4Cl2 (1,2-dichlorobenzene)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)