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	hartrees
Energy at 0K	-1150.802102
Energy at 298.15K	-1150.806137
HF Energy	-1150.802102
Nuclear repulsion energy	449.160028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3147	0.59
2	A₁	3157	3139	1.08
3	A₁	3126	3108	4.47
4	A₁	1581	1572	25.67
5	A₁	1397	1389	13.54
6	A₁	1107	1101	24.87
7	A₁	1066	1060	12.73
8	A₁	978	972	4.73
9	A₁	653	649	1.78
10	A₁	392	389	3.52
11	A₁	192	191	0.35
12	A₂	872	867	0.00
13	A₂	530	527	0.00
14	A₂	196	195	0.00
15	B₁	952	947	0.09
16	B₁	855	850	9.73
17	B₁	759	754	27.61
18	B₁	671	667	14.46
19	B₁	430	428	3.71
20	B₁	162	161	0.07
21	B₂	3153	3135	0.52
22	B₂	1583	1574	75.92
23	B₂	1439	1430	77.62
24	B₂	1359	1351	0.07
25	B₂	1231	1224	5.44
26	B₂	1137	1131	0.16
27	B₂	1060	1054	18.82
28	B₂	772	767	87.84
29	B₂	420	417	4.94
30	B₂	359	357	0.30

Atom	y (Å)	z (Å)
C1	0.000	2.089
C2	1.222	1.400
C3	-1.222	1.400
C4	1.204	-0.004
C5	-1.204	-0.004
C6	0.000	-0.724
Cl7	2.719	-0.888
Cl8	-2.719	-0.888
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	2.8121	4.0313	4.0313	1.0995	2.1835	2.1835	3.9086
C2	1.4026		2.4433	1.4032	2.8024	2.4494	2.7338	4.5562	2.1660	1.0974	3.4422	3.4435
C3	1.4026	2.4433		2.8024	1.4032	2.4494	4.5562	2.7338	2.1660	3.4422	1.0974	3.4435
C4	2.4140	1.4032	2.8024		2.4084	1.4030	1.7539	4.0215	3.4114	2.1717	3.8998	2.1793
C5	2.4140	2.8024	1.4032	2.4084		1.4030	4.0215	1.7539	3.4114	3.8998	2.1717	2.1793
C6	2.8121	2.4494	2.4494	1.4030	1.4030		2.7238	2.7238	3.9117	3.4387	3.4387	1.0965
Cl7	4.0313	2.7338	4.5562	1.7539	4.0215	2.7238		5.4378	4.8995	2.8764	5.6536	2.8742
Cl8	4.0313	4.5562	2.7338	4.0215	1.7539	2.7238	5.4378		4.8995	5.6536	2.8764	2.8742
H9	1.0995	2.1660	2.1660	3.4114	3.4114	3.9117	4.8995	4.8995		2.5118	2.5118	5.0081
H10	2.1835	1.0974	3.4422	2.1717	3.8998	3.4387	2.8764	5.6536	2.5118		4.3565	4.3430
H11	2.1835	3.4422	1.0974	3.8998	2.1717	3.4387	5.6536	2.8764	2.5118	4.3565		4.3430
H12	3.9086	3.4435	3.4435	2.1793	2.1793	1.0965	2.8742	2.8742	5.0081	4.3430	4.3430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.714	C1	C2	H10	121.228
C1	C3	C5	118.714	C1	C3	H11	121.228
C2	C1	C3	121.146	C2	C1	H9	119.427
C2	C4	C6	121.585	C2	C4	Cl7	119.560
C3	C1	H9	119.427	C3	C5	C6	121.585
C3	C5	Cl8	119.560	C4	C2	H10	120.058
C4	C6	C5	118.256	C4	C6	H12	120.872
C5	C3	H11	120.058	C5	C6	H12	120.872
C6	C4	Cl7	118.855	C6	C5	Cl8	118.855

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

using model chemistry: PBEPBE/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	0.022
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>	433.439
(<r²>)^1/2	20.819

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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