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	hartrees
Energy at 0K	-1150.746629
Energy at 298.15K	-1150.750906
HF Energy	-1150.746629
Nuclear repulsion energy	447.410840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3140	2.03
2	A₁	3277	3132	1.42
3	A₁	3246	3103	3.98
4	A₁	1667	1594	28.33
5	A₁	1480	1415	16.44
6	A₁	1163	1112	12.34
7	A₁	1122	1072	21.61
8	A₁	1033	988	8.47
9	A₁	686	656	2.21
10	A₁	394	377	4.45
11	A₁	192	183	0.82
12	A₂	956	914	0.00
13	A₂	561	536	0.00
14	A₂	209	200	0.00
15	B₁	1034	988	0.92
16	B₁	941	900	20.87
17	B₁	825	788	48.28
18	B₁	711	680	29.21
19	B₁	459	439	5.61
20	B₁	171	163	0.01
21	B₂	3270	3126	0.19
22	B₂	1661	1588	80.40
23	B₂	1529	1462	70.95
24	B₂	1399	1337	0.38
25	B₂	1338	1279	3.39
26	B₂	1228	1174	0.01
27	B₂	1127	1078	16.71
28	B₂	784	749	91.92
29	B₂	433	414	7.11
30	B₂	361	345	0.36

Atom	y (Å)	z (Å)
C1	0.000	2.091
C2	1.213	1.401
C3	-1.213	1.401
C4	1.189	0.011
C5	-1.189	0.011
C6	0.000	-0.710
Cl7	2.747	-0.896
Cl8	-2.747	-0.896
H9	0.000	3.175
H10	2.158	1.930
H11	-2.158	1.930
H12	0.000	-1.792

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3959	1.3959	2.3961	2.3961	2.8008	4.0582	4.0582	1.0842	2.1638	2.1638	3.8827
C2	1.3959		2.4266	1.3901	2.7756	2.4344	2.7618	4.5783	2.1497	1.0827	3.4124	3.4152
C3	1.3959	2.4266		2.7756	1.3901	2.4344	4.5783	2.7618	2.1497	3.4124	1.0827	3.4152
C4	2.3961	1.3901	2.7756		2.3785	1.3906	1.8027	4.0396	3.3805	2.1496	3.8582	2.1595
C5	2.3961	2.7756	1.3901	2.3785		1.3906	4.0396	1.8027	3.3805	3.8582	2.1496	2.1595
C6	2.8008	2.4344	2.4344	1.3906	1.3906		2.7536	2.7536	3.8851	3.4095	3.4095	1.0819
Cl7	4.0582	2.7618	4.5783	1.8027	4.0396	2.7536		5.4945	4.9114	2.8867	5.6609	2.8896
Cl8	4.0582	4.5783	2.7618	4.0396	1.8027	2.7536	5.4945		4.9114	5.6609	2.8867	2.8896
H9	1.0842	2.1497	2.1497	3.3805	3.3805	3.8851	4.9114	4.9114		2.4914	2.4914	4.9669
H10	2.1638	1.0827	3.4124	2.1496	3.8582	3.4095	2.8867	5.6609	2.4914		4.3157	4.3019
H11	2.1638	3.4124	1.0827	3.8582	2.1496	3.4095	5.6609	2.8867	2.4914	4.3157		4.3019
H12	3.8827	3.4152	3.4152	2.1595	2.1595	1.0819	2.8896	2.8896	4.9669	4.3019	4.3019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.645	C1	C2	H10	121.101
C1	C3	C5	118.645	C1	C3	H11	121.101
C2	C1	C3	120.726	C2	C1	H9	119.637
C2	C4	C6	122.207	C2	C4	Cl7	119.209
C3	C1	H9	119.637	C3	C5	C6	122.207
C3	C5	Cl8	119.209	C4	C2	H10	120.253
C4	C6	C5	117.569	C4	C6	H12	121.215
C5	C3	H11	120.253	C5	C6	H12	121.215
C6	C4	Cl7	118.584	C6	C5	Cl8	118.584

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

using model chemistry: PBE1PBE/6-31G

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	-0.167
2	C	-0.117
3	C	-0.117
4	C	-0.302
5	C	-0.302
6	C	-0.079
7	Cl	0.123
8	Cl	0.123
9	H	0.194
10	H	0.208
11	H	0.208
12	H	0.228

<r²>	438.805
(<r²>)^1/2	20.948

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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