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	hartrees
Energy at 0K	-1150.886234
Energy at 298.15K	-1150.890268
HF Energy	-1150.534962
Nuclear repulsion energy	451.360051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3108	0.64
2	A₁	3258	3103	2.12
3	A₁	3232	3078	4.68
4	A₁	1631	1553	25.42
5	A₁	1454	1384	12.20
6	A₁	1149	1094	19.81
7	A₁	1105	1052	19.98
8	A₁	1014	965	4.12
9	A₁	677	645	1.98
10	A₁	403	384	3.04
11	A₁	198	189	0.32
12	A₂	888	846	0.00
13	A₂	497	474	0.00
14	A₂	199	189	0.00
15	B₁	955	909	0.04
16	B₁	853	813	7.99
17	B₁	769	732	69.82
18	B₁	545	519	0.60
19	B₁	423	403	4.97
20	B₁	165	157	0.21
21	B₂	3254	3099	0.83
22	B₂	1633	1555	83.66
23	B₂	1508	1436	66.77
24	B₂	1370	1304	0.23
25	B₂	1309	1247	2.40
26	B₂	1201	1144	0.52
27	B₂	1115	1062	25.11
28	B₂	798	760	84.82
29	B₂	434	413	4.27
30	B₂	371	353	0.45

Atom	y (Å)	z (Å)
C1	0.000	2.080
C2	1.215	1.392
C3	-1.215	1.392
C4	1.198	-0.003
C5	-1.198	-0.003
C6	0.000	-0.718
Cl7	2.708	-0.884
Cl8	-2.708	-0.884
H9	0.000	3.163
H10	2.158	1.924
H11	-2.158	1.924
H12	0.000	-1.800

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3964	1.3964	2.4027	2.4027	2.7984	4.0148	4.0148	1.0835	2.1632	2.1632	3.8799
C2	1.3964		2.4306	1.3953	2.7874	2.4356	2.7221	4.5360	2.1480	1.0820	3.4146	3.4157
C3	1.3964	2.4306		2.7874	1.3953	2.4356	4.5360	2.7221	2.1480	3.4146	1.0820	3.4157
C4	2.4027	1.3953	2.7874		2.3957	1.3953	1.7485	4.0042	3.3853	2.1529	3.8694	2.1597
C5	2.4027	2.7874	1.3953	2.3957		1.3953	4.0042	1.7485	3.3853	3.8694	2.1529	2.1597
C6	2.7984	2.4356	2.4356	1.3953	1.3953		2.7133	2.7133	3.8819	3.4116	3.4116	1.0815
Cl7	4.0148	2.7221	4.5360	1.7485	4.0042	2.7133		5.4164	4.8698	2.8616	5.6179	2.8589
Cl8	4.0148	4.5360	2.7221	4.0042	1.7485	2.7133	5.4164		4.8698	5.6179	2.8616	2.8589
H9	1.0835	2.1480	2.1480	3.3853	3.3853	3.8819	4.8698	4.8698		2.4881	2.4881	4.9634
H10	2.1632	1.0820	3.4146	2.1529	3.8694	3.4116	2.8616	5.6179	2.4881		4.3151	4.3040
H11	2.1632	3.4146	1.0820	3.8694	2.1529	3.4116	5.6179	2.8616	2.4881	4.3151		4.3040
H12	3.8799	3.4157	3.4157	2.1597	2.1597	1.0815	2.8589	2.8589	4.9634	4.3040	4.3040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.786	C1	C2	H10	121.047
C1	C3	C5	118.786	C1	C3	H11	121.047
C2	C1	C3	120.992	C2	C1	H9	119.504
C2	C4	C6	121.572	C2	C4	Cl7	119.537
C3	C1	H9	119.504	C3	C5	C6	121.572
C3	C5	Cl8	119.537	C4	C2	H10	120.166
C4	C6	C5	118.292	C4	C6	H12	120.854
C5	C3	H11	120.166	C5	C6	H12	120.854
C6	C4	Cl7	118.891	C6	C5	Cl8	118.891

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

using model chemistry: B2PLYP/6-31+G**

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	-0.305
2	C	-0.163
3	C	-0.163
4	C	-0.346
5	C	-0.346
6	C	0.253
7	Cl	0.210
8	Cl	0.210
9	H	0.152
10	H	0.161
11	H	0.161
12	H	0.174

<r²>	430.915
(<r²>)^1/2	20.759

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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