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	hartrees
Energy at 0K	-1148.647820
Energy at 298.15K	-1148.652478
HF Energy	-1148.647820
Nuclear repulsion energy	472.155819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3365	3044	4.58
2	A₁	3346	3027	8.68
3	A₁	1747	1580	4.08
4	A₁	1621	1467	66.20
5	A₁	1304	1179	0.91
6	A₁	1240	1121	41.22
7	A₁	1169	1058	0.88
8	A₁	1124	1017	9.09
9	A₁	720	651	15.04
10	A₁	514	465	7.32
11	A₁	217	196	0.00
12	A₂	1122	1015	0.00
13	A₂	980	887	0.00
14	A₂	792	716	0.00
15	A₂	573	518	0.00
16	A₂	151	136	0.00
17	B₁	1085	982	1.79
18	B₁	849	768	74.36
19	B₁	494	447	5.37
20	B₁	257	233	1.04
21	B₂	3361	3040	4.11
22	B₂	3331	3013	1.47
23	B₂	1761	1593	7.49
24	B₂	1583	1432	20.73
25	B₂	1382	1250	4.96
26	B₂	1233	1115	3.29
27	B₂	1129	1022	35.20
28	B₂	803	726	18.39
29	B₂	460	416	1.05
30	B₂	363	328	0.26

Atom	y (Å)	z (Å)
C1	0.691	-0.028
C2	-0.691	-0.028
C3	1.379	1.172
C4	-1.379	1.172
C5	0.691	2.366
C6	-0.691	2.366
Cl7	1.602	-1.500
Cl8	-1.602	-1.500
H9	2.450	1.157
H10	-2.450	1.157
H11	1.234	3.291
H12	-1.234	3.291

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3822	1.3829	2.3924	2.3939	2.7643	1.7314	2.7251	2.1206	3.3569	3.3627	3.8366
C2	1.3822		2.3924	1.3829	2.7643	2.3939	2.7251	1.7314	3.3569	2.1206	3.8366	3.3627
C3	1.3829	2.3924		2.7573	1.3778	2.3895	2.6817	4.0031	1.0711	3.8283	2.1236	3.3638
C4	2.3924	1.3829	2.7573		2.3895	1.3778	4.0031	2.6817	3.8283	1.0711	3.3638	2.1236
C5	2.3939	2.7643	1.3778	2.3895		1.3822	3.9723	4.4952	2.1339	3.3653	1.0723	2.1357
C6	2.7643	2.3939	2.3895	1.3778	1.3822		4.4952	3.9723	3.3653	2.1339	2.1357	1.0723
Cl7	1.7314	2.7251	2.6817	4.0031	3.9723	4.4952		3.2036	2.7896	4.8454	4.8052	5.5675
Cl8	2.7251	1.7314	4.0031	2.6817	4.4952	3.9723	3.2036		4.8454	2.7896	5.5675	4.8052
H9	2.1206	3.3569	1.0711	3.8283	2.1339	3.3653	2.7896	4.8454		4.8993	2.4555	4.2569
H10	3.3569	2.1206	3.8283	1.0711	3.3653	2.1339	4.8454	2.7896	4.8993		4.2569	2.4555
H11	3.3627	3.8366	2.1236	3.3638	1.0723	2.1357	4.8052	5.5675	2.4555	4.2569		2.4682
H12	3.8366	3.3627	3.3638	2.1236	2.1357	1.0723	5.5675	4.8052	4.2569	2.4555	2.4682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.813	C1	C2	Cl8	121.735
C1	C3	C5	120.252	C1	C3	H9	119.023
C2	C1	C3	119.813	C2	C1	Cl7	121.735
C2	C4	C6	120.252	C2	C4	H10	119.023
C3	C1	Cl7	118.452	C3	C5	C6	119.935
C3	C5	H11	119.643	C4	C2	Cl8	118.452
C4	C6	C5	119.935	C4	C6	H12	119.643
C5	C3	H9	120.724	C5	C6	H12	120.422
C6	C4	H10	120.724	C6	C5	H11	120.422

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

using model chemistry: HF/daug-cc-pVTZ

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	1.236
2	C	1.236
3	C	-1.009
4	C	-1.009
5	C	-0.665
6	C	-0.665
7	Cl	-0.637
8	Cl	-0.637
9	H	0.426
10	H	0.426
11	H	0.649
12	H	0.649

<r²>	357.740
(<r²>)^1/2	18.914

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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