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	hartrees
Energy at 0K	-1150.802129
Energy at 298.15K	-1150.806169
HF Energy	-1150.802129
Nuclear repulsion energy	449.156439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3145	0.61
2	A₁	3157	3139	1.02
3	A₁	3126	3108	4.52
4	A₁	1582	1573	25.71
5	A₁	1397	1389	13.55
6	A₁	1108	1102	24.87
7	A₁	1066	1060	12.70
8	A₁	978	972	4.69
9	A₁	653	649	1.76
10	A₁	392	390	3.50
11	A₁	193	192	0.35
12	A₂	874	868	0.00
13	A₂	531	528	0.00
14	A₂	196	195	0.00
15	B₁	953	947	0.11
16	B₁	855	850	9.74
17	B₁	759	755	27.73
18	B₁	672	668	14.29
19	B₁	430	427	3.70
20	B₁	162	162	0.07
21	B₂	3153	3135	0.52
22	B₂	1583	1574	75.98
23	B₂	1439	1431	77.80
24	B₂	1360	1352	0.06
25	B₂	1232	1225	5.50
26	B₂	1138	1131	0.17
27	B₂	1061	1055	18.90
28	B₂	773	768	87.72
29	B₂	420	418	4.86
30	B₂	359	357	0.30

Atom	y (Å)	z (Å)
C1	0.000	2.088
C2	1.222	1.399
C3	-1.222	1.399
C4	1.204	-0.004
C5	-1.204	-0.004
C6	0.000	-0.724
Cl7	2.719	-0.887
Cl8	-2.719	-0.887
H9	0.000	3.188
H10	2.178	1.937
H11	-2.178	1.937
H12	0.000	-1.820

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4026	1.4026	2.4140	2.4140	2.8123	4.0311	4.0311	1.0996	2.1836	2.1836	3.9089
C2	1.4026		2.4432	1.4032	2.8024	2.4495	2.7335	4.5562	2.1660	1.0974	3.4422	3.4437
C3	1.4026	2.4432		2.8024	1.4032	2.4495	4.5562	2.7335	2.1660	3.4422	1.0974	3.4437
C4	2.4140	1.4032	2.8024		2.4084	1.4030	1.7538	4.0217	3.4114	2.1715	3.8997	2.1795
C5	2.4140	2.8024	1.4032	2.4084		1.4030	4.0217	1.7538	3.4114	3.8997	2.1715	2.1795
C6	2.8123	2.4495	2.4495	1.4030	1.4030		2.7241	2.7241	3.9118	3.4387	3.4387	1.0966
Cl7	4.0311	2.7335	4.5562	1.7538	4.0217	2.7241		5.4384	4.8993	2.8757	5.6535	2.8748
Cl8	4.0311	4.5562	2.7335	4.0217	1.7538	2.7241	5.4384		4.8993	5.6535	2.8757	2.8748
H9	1.0996	2.1660	2.1660	3.4114	3.4114	3.9118	4.8993	4.8993		2.5120	2.5120	5.0084
H10	2.1836	1.0974	3.4422	2.1715	3.8997	3.4387	2.8757	5.6535	2.5120		4.3566	4.3431
H11	2.1836	3.4422	1.0974	3.8997	2.1715	3.4387	5.6535	2.8757	2.5120	4.3566		4.3431
H12	3.9089	3.4437	3.4437	2.1795	2.1795	1.0966	2.8748	2.8748	5.0084	4.3431	4.3431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.717	C1	C2	H10	121.237
C1	C3	C5	118.717	C1	C3	H11	121.237
C2	C1	C3	121.144	C2	C1	H9	119.428
C2	C4	C6	121.587	C2	C4	Cl7	119.542
C3	C1	H9	119.428	C3	C5	C6	121.587
C3	C5	Cl8	119.542	C4	C2	H10	120.046
C4	C6	C5	118.248	C4	C6	H12	120.876
C5	C3	H11	120.046	C5	C6	H12	120.876
C6	C4	Cl7	118.871	C6	C5	Cl8	118.871

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

using model chemistry: PBEPBEultrafine/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	0.023
2	C	0.114
3	C	0.114
4	C	-0.161
5	C	-0.161
6	C	0.212
7	Cl	-0.061
8	Cl	-0.061
9	H	0.000
10	H	-0.008
11	H	-0.008
12	H	-0.002

<r²>	433.463
(<r²>)^1/2	20.820

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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