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	hartrees
Energy at 0K	-1150.913254
Energy at 298.15K	-1150.917511
HF Energy	-1150.913254
Nuclear repulsion energy	452.585832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3124	1.28
2	A₁	3243	3118	0.60
3	A₁	3214	3091	3.77
4	A₁	1646	1583	24.71
5	A₁	1448	1392	17.31
6	A₁	1154	1110	24.96
7	A₁	1104	1061	12.25
8	A₁	1012	973	4.41
9	A₁	675	649	1.84
10	A₁	407	392	2.89
11	A₁	198	191	0.33
12	A₂	903	869	0.00
13	A₂	552	530	0.00
14	A₂	205	197	0.00
15	B₁	987	949	0.06
16	B₁	882	848	13.23
17	B₁	784	754	38.77
18	B₁	690	664	16.91
19	B₁	446	429	5.03
20	B₁	169	163	0.12
21	B₂	3238	3114	0.13
22	B₂	1647	1584	83.12
23	B₂	1491	1434	80.07
24	B₂	1372	1319	0.01
25	B₂	1282	1233	3.79
26	B₂	1177	1131	0.14
27	B₂	1105	1062	18.76
28	B₂	806	775	83.85
29	B₂	435	418	3.83
30	B₂	371	356	0.34

Atom	y (Å)	z (Å)
C1	0.000	2.074
C2	1.213	1.388
C3	-1.213	1.388
C4	1.194	-0.004
C5	-1.194	-0.004
C6	0.000	-0.720
Cl7	2.698	-0.881
Cl8	-2.698	-0.881
H9	0.000	3.164
H10	2.162	1.922
H11	-2.162	1.922
H12	0.000	-1.808

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3933	1.3933	2.3959	2.3959	2.7939	4.0009	4.0009	1.0903	2.1671	2.1671	3.8814
C2	1.3933		2.4262	1.3922	2.7803	2.4326	2.7117	4.5216	2.1505	1.0885	3.4168	3.4185
C3	1.3933	2.4262		2.7803	1.3922	2.4326	4.5216	2.7117	2.1505	3.4168	1.0885	3.4185
C4	2.3959	1.3922	2.7803		2.3872	1.3921	1.7413	3.9892	3.3851	2.1553	3.8687	2.1632
C5	2.3959	2.7803	1.3922	2.3872		1.3921	3.9892	1.7413	3.3851	3.8687	2.1553	2.1632
C6	2.7939	2.4326	2.4326	1.3921	1.3921		2.7027	2.7027	3.8842	3.4138	3.4138	1.0875
Cl7	4.0009	2.7117	4.5216	1.7413	3.9892	2.7027		5.3959	4.8619	2.8535	5.6100	2.8528
Cl8	4.0009	4.5216	2.7117	3.9892	1.7413	2.7027	5.3959		4.8619	5.6100	2.8535	2.8528
H9	1.0903	2.1505	2.1505	3.3851	3.3851	3.8842	4.8619	4.8619		2.4932	2.4932	4.9717
H10	2.1671	1.0885	3.4168	2.1553	3.8687	3.4138	2.8535	5.6100	2.4932		4.3235	4.3109
H11	2.1671	3.4168	1.0885	3.8687	2.1553	3.4138	5.6100	2.8535	2.4932	4.3235		4.3109
H12	3.8814	3.4185	3.4185	2.1632	2.1632	1.0875	2.8528	2.8528	4.9717	4.3109	4.3109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.664	C1	C2	H10	121.179
C1	C3	C5	118.664	C1	C3	H11	121.179
C2	C1	C3	121.070	C2	C1	H9	119.465
C2	C4	C6	121.777	C2	C4	Cl7	119.440
C3	C1	H9	119.465	C3	C5	C6	121.777
C3	C5	Cl8	119.440	C4	C2	H10	120.158
C4	C6	C5	118.049	C4	C6	H12	120.975
C5	C3	H11	120.158	C5	C6	H12	120.975
C6	C4	Cl7	118.783	C6	C5	Cl8	118.783

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.768
2	C	0.378
3	C	0.378
4	C	0.189
5	C	0.189
6	C	0.886
7	Cl	-0.308
8	Cl	-0.308
9	H	-0.583
10	H	-0.546
11	H	-0.546
12	H	-0.497

<r²>	427.845
(<r²>)^1/2	20.684

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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