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	hartrees
Energy at 0K	-1150.890283
Energy at 298.15K	-1150.894327
HF Energy	-1150.890283
Nuclear repulsion energy	451.768126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3116	0.46
2	A₁	3146	3108	1.32
3	A₁	3117	3079	4.55
4	A₁	1569	1550	26.47
5	A₁	1400	1383	12.35
6	A₁	1104	1091	21.07
7	A₁	1070	1057	17.07
8	A₁	986	974	3.38
9	A₁	656	648	1.84
10	A₁	392	387	3.10
11	A₁	193	190	0.27
12	A₂	875	865	0.00
13	A₂	537	530	0.00
14	A₂	195	193	0.00
15	B₁	946	935	0.14
16	B₁	865	855	13.79
17	B₁	764	754	31.84
18	B₁	676	668	19.15
19	B₁	431	426	4.15
20	B₁	163	161	0.15
21	B₂	3142	3104	0.66
22	B₂	1569	1550	77.76
23	B₂	1446	1428	74.60
24	B₂	1335	1318	0.04
25	B₂	1253	1238	3.85
26	B₂	1150	1137	0.49
27	B₂	1067	1054	22.64
28	B₂	773	763	85.04
29	B₂	420	415	4.57
30	B₂	358	353	0.32

Atom	y (Å)	z (Å)
C1	0.000	2.079
C2	1.216	1.391
C3	-1.216	1.391
C4	1.199	-0.005
C5	-1.199	-0.005
C6	0.000	-0.721
Cl7	2.705	-0.882
Cl8	-2.705	-0.882
H9	0.000	3.169
H10	2.164	1.926
H11	-2.164	1.926
H12	0.000	-1.809

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3968	1.3968	2.4038	2.4038	2.7998	4.0106	4.0106	1.0902	2.1694	2.1694	3.8877
C2	1.3968		2.4317	1.3962	2.7891	2.4372	2.7178	4.5323	2.1538	1.0886	3.4219	3.4233
C3	1.3968	2.4317		2.7891	1.3962	2.4372	4.5323	2.7178	2.1538	3.4219	1.0886	3.4233
C4	2.4038	1.3962	2.7891		2.3974	1.3963	1.7432	4.0010	3.3927	2.1589	3.8777	2.1659
C5	2.4038	2.7891	1.3962	2.3974		1.3963	4.0010	1.7432	3.3927	3.8777	2.1589	2.1659
C6	2.7998	2.4372	2.4372	1.3963	1.3963		2.7097	2.7097	3.8901	3.4192	3.4192	1.0879
Cl7	4.0106	2.7178	4.5323	1.7432	4.0010	2.7097		5.4099	4.8714	2.8602	5.6209	2.8592
Cl8	4.0106	4.5323	2.7178	4.0010	1.7432	2.7097	5.4099		4.8714	5.6209	2.8602	2.8592
H9	1.0902	2.1538	2.1538	3.3927	3.3927	3.8901	4.8714	4.8714		2.4955	2.4955	4.9779
H10	2.1694	1.0886	3.4219	2.1589	3.8777	3.4192	2.8602	5.6209	2.4955		4.3280	4.3167
H11	2.1694	3.4219	1.0886	3.8777	2.1589	3.4192	5.6209	2.8602	2.4955	4.3280		4.3167
H12	3.8877	3.4233	3.4233	2.1659	2.1659	1.0879	2.8592	2.8592	4.9779	4.3167	4.3167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.783	C1	C2	H10	121.082
C1	C3	C5	118.783	C1	C3	H11	121.082
C2	C1	C3	121.025	C2	C1	H9	119.488
C2	C4	C6	121.562	C2	C4	Cl7	119.519
C3	C1	H9	119.488	C3	C5	C6	121.562
C3	C5	Cl8	119.519	C4	C2	H10	120.135
C4	C6	C5	118.286	C4	C6	H12	120.857
C5	C3	H11	120.135	C5	C6	H12	120.857
C6	C4	Cl7	118.919	C6	C5	Cl8	118.919

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.123
2	C	-0.112
3	C	-0.112
4	C	0.109
5	C	0.109
6	C	-0.130
7	Cl	-0.097
8	Cl	-0.097
9	H	0.117
10	H	0.113
11	H	0.113
12	H	0.110

<r²>	429.150
(<r²>)^1/2	20.716

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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