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	hartrees
Energy at 0K	-1143.060787
Energy at 298.15K	-1143.065588
HF Energy	-1143.060787
Nuclear repulsion energy	454.593518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3411	3079	1.89
2	A₁	3405	3074	1.37
3	A₁	3376	3047	3.77
4	A₁	1745	1575	26.45
5	A₁	1571	1418	15.37
6	A₁	1245	1124	21.70
7	A₁	1194	1078	12.76
8	A₁	1117	1008	0.47
9	A₁	753	680	2.24
10	A₁	431	389	3.87
11	A₁	214	193	0.50
12	A₂	1096	989	0.00
13	A₂	629	568	0.00
14	A₂	235	212	0.00
15	B₁	1184	1069	1.54
16	B₁	1094	988	21.21
17	B₁	936	845	45.26
18	B₁	795	718	43.91
19	B₁	507	458	6.55
20	B₁	192	173	0.14
21	B₂	3398	3067	0.29
22	B₂	1753	1583	66.42
23	B₂	1645	1485	52.40
24	B₂	1478	1334	2.05
25	B₂	1341	1210	0.39
26	B₂	1246	1124	0.23
27	B₂	1201	1084	22.73
28	B₂	855	772	76.71
29	B₂	475	429	5.75
30	B₂	402	363	0.66

Atom	y (Å)	z (Å)
C1	0.000	2.065
C2	1.201	1.379
C3	-1.201	1.379
C4	1.187	-0.000
C5	-1.187	-0.000
C6	0.000	-0.704
Cl7	2.696	-0.879
Cl8	-2.696	-0.879
H9	0.000	3.136
H10	2.134	1.904
H11	-2.134	1.904
H12	0.000	-1.773

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3831	1.3831	2.3820	2.3820	2.7685	3.9916	3.9916	1.0710	2.1396	2.1396	3.8375
C2	1.3831		2.4027	1.3798	2.7582	2.4046	2.7080	4.5041	2.1280	1.0698	3.3760	3.3732
C3	1.3831	2.4027		2.7582	1.3798	2.4046	4.5041	2.7080	2.1280	3.3760	1.0698	3.3732
C4	2.3820	1.3798	2.7582		2.3740	1.3797	1.7459	3.9808	3.3533	2.1267	3.8279	2.1331
C5	2.3820	2.7582	1.3798	2.3740		1.3797	3.9808	1.7459	3.3533	3.8279	2.1267	2.1331
C6	2.7685	2.4046	2.4046	1.3797	1.3797		2.7013	2.7013	3.8395	3.3693	3.3693	1.0690
Cl7	3.9916	2.7080	4.5041	1.7459	3.9808	2.7013		5.3912	4.8359	2.8393	5.5738	2.8399
Cl8	3.9916	4.5041	2.7080	3.9808	1.7459	2.7013	5.3912		4.8359	5.5738	2.8393	2.8399
H9	1.0710	2.1280	2.1280	3.3533	3.3533	3.8395	4.8359	4.8359		2.4636	2.4636	4.9085
H10	2.1396	1.0698	3.3760	2.1267	3.8279	3.3693	2.8393	5.5738	2.4636		4.2672	4.2509
H11	2.1396	3.3760	1.0698	3.8279	2.1267	3.3693	5.5738	2.8393	2.4636	4.2672		4.2509
H12	3.8375	3.3732	3.3732	2.1331	2.1331	1.0690	2.8399	2.8399	4.9085	4.2509	4.2509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.113	C1	C2	H10	120.918
C1	C3	C5	119.113	C1	C3	H11	120.918
C2	C1	C3	120.582	C2	C1	H9	119.709
C2	C4	C6	121.243	C2	C4	Cl7	119.622
C3	C1	H9	119.709	C3	C5	C6	121.243
C3	C5	Cl8	119.622	C4	C2	H10	119.969
C4	C6	C5	118.706	C4	C6	H12	120.647
C5	C3	H11	119.969	C5	C6	H12	120.647
C6	C4	Cl7	119.134	C6	C5	Cl8	119.134

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

using model chemistry: HF/3-21G*

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	-0.221
2	C	-0.214
3	C	-0.214
4	C	-0.195
5	C	-0.195
6	C	-0.183
7	Cl	0.052
8	Cl	0.052
9	H	0.264
10	H	0.278
11	H	0.278
12	H	0.299

<r²>	426.149
(<r²>)^1/2	20.643

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

using model chemistry: HF/3-21G*

States and conformations

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