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	hartrees
Energy at 0K	-1151.595068
Energy at 298.15K	-1151.599316
HF Energy	-1151.595068
Nuclear repulsion energy	469.269714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3103	2.99
2	A₁	3192	3088	6.34
3	A₁	1607	1555	3.21
4	A₁	1491	1443	57.81
5	A₁	1306	1264	0.86
6	A₁	1185	1146	0.57
7	A₁	1139	1102	45.13
8	A₁	1058	1023	10.94
9	A₁	672	650	14.48
10	A₁	477	462	7.92
11	A₁	199	193	0.02
12	A₂	1002	970	0.00
13	A₂	880	852	0.00
14	A₂	710	687	0.00
15	A₂	525	508	0.00
16	A₂	136	132	0.00
17	B₁	973	941	1.54
18	B₁	770	745	62.33
19	B₁	451	437	4.60
20	B₁	234	227	0.95
21	B₂	3203	3099	2.15
22	B₂	3179	3076	1.27
23	B₂	1614	1562	7.60
24	B₂	1466	1419	16.59
25	B₂	1280	1238	3.91
26	B₂	1150	1113	0.99
27	B₂	1046	1012	34.98
28	B₂	748	723	19.83
29	B₂	428	414	0.88
30	B₂	337	326	0.41

Atom	y (Å)	z (Å)
C1	0.697	-0.026
C2	-0.697	-0.026
C3	1.388	1.181
C4	-1.388	1.181
C5	0.695	2.383
C6	-0.695	2.383
Cl7	1.605	-1.512
Cl8	-1.605	-1.512
H9	2.468	1.165
H10	-2.468	1.165
H11	1.242	3.315
H12	-1.242	3.315

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3947	1.3910	2.4099	2.4085	2.7820	1.7419	2.7406	2.1341	3.3822	3.3847	3.8629
C2	1.3947		2.4099	1.3910	2.7820	2.4085	2.7406	1.7419	3.3822	2.1341	3.8629	3.3847
C3	1.3910	2.4099		2.7768	1.3871	2.4050	2.7025	4.0271	1.0800	3.8568	2.1383	3.3872
C4	2.4099	1.3910	2.7768		2.4050	1.3871	4.0271	2.7025	3.8568	1.0800	3.3872	2.1383
C5	2.4085	2.7820	1.3871	2.4050		1.3900	4.0000	4.5235	2.1512	3.3896	1.0809	2.1500
C6	2.7820	2.4085	2.4050	1.3871	1.3900		4.5235	4.0000	3.3896	2.1512	2.1500	1.0809
Cl7	1.7419	2.7406	2.7025	4.0271	4.0000	4.5235		3.2100	2.8132	4.8745	4.8408	5.6045
Cl8	2.7406	1.7419	4.0271	2.7025	4.5235	4.0000	3.2100		4.8745	2.8132	5.6045	4.8408
H9	2.1341	3.3822	1.0800	3.8568	2.1512	3.3896	2.8132	4.8745		4.9366	2.4747	4.2885
H10	3.3822	2.1341	3.8568	1.0800	3.3896	2.1512	4.8745	2.8132	4.9366		4.2885	2.4747
H11	3.3847	3.8629	2.1383	3.3872	1.0809	2.1500	4.8408	5.6045	2.4747	4.2885		2.4850
H12	3.8629	3.3847	3.3872	2.1383	2.1500	1.0809	5.6045	4.8408	4.2885	2.4747	2.4850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.791	C1	C2	Cl8	121.405
C1	C3	C5	120.216	C1	C3	H9	118.920
C2	C1	C3	119.791	C2	C1	Cl7	121.405
C2	C4	C6	120.216	C2	C4	H10	118.920
C3	C1	Cl7	118.804	C3	C5	C6	119.993
C3	C5	H11	119.578	C4	C2	Cl8	118.804
C4	C6	C5	119.993	C4	C6	H12	119.578
C5	C3	H9	120.865	C5	C6	H12	120.429
C6	C4	H10	120.865	C6	C5	H11	120.429

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

using model chemistry: B3LYP/aug-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	0.525
2	C	0.525
3	C	-0.746
4	C	-0.746
5	C	-0.315
6	C	-0.315
7	Cl	-0.314
8	Cl	-0.314
9	H	0.420
10	H	0.420
11	H	0.430
12	H	0.430

<r²>	361.473
(<r²>)^1/2	19.012

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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