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	hartrees
Energy at 0K	-1151.445898
Energy at 298.15K	-1151.450072
HF Energy	-1151.445898
Nuclear repulsion energy	450.841666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3111	0.53
2	A₁	3229	3103	2.12
3	A₁	3199	3074	5.81
4	A₁	1628	1564	25.79
5	A₁	1452	1395	11.85
6	A₁	1138	1093	17.84
7	A₁	1101	1058	19.38
8	A₁	1010	971	5.49
9	A₁	675	648	2.31
10	A₁	399	383	3.80
11	A₁	198	190	0.48
12	A₂	905	870	0.00
13	A₂	541	520	0.00
14	A₂	205	197	0.00
15	B₁	981	943	0.33
16	B₁	882	847	13.40
17	B₁	788	757	37.17
18	B₁	684	657	9.19
19	B₁	445	427	2.76
20	B₁	169	162	0.00
21	B₂	3225	3099	1.00
22	B₂	1629	1566	74.00
23	B₂	1503	1444	69.86
24	B₂	1345	1293	0.57
25	B₂	1298	1247	2.54
26	B₂	1194	1147	0.27
27	B₂	1105	1062	25.52
28	B₂	787	756	92.22
29	B₂	432	415	5.49
30	B₂	369	355	0.42

Atom	y (Å)	z (Å)
C1	0.000	2.080
C2	1.214	1.393
C3	-1.214	1.393
C4	1.196	-0.001
C5	-1.196	-0.001
C6	0.000	-0.718
Cl7	2.714	-0.885
Cl8	-2.714	-0.885
H9	0.000	3.165
H10	2.158	1.925
H11	-2.158	1.925
H12	0.000	-1.801

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3949	1.3949	2.4001	2.4001	2.7978	4.0196	4.0196	1.0855	2.1637	2.1637	3.8805
C2	1.3949		2.4281	1.3942	2.7840	2.4351	2.7276	4.5408	2.1483	1.0837	3.4139	3.4166
C3	1.3949	2.4281		2.7840	1.3942	2.4351	4.5408	2.7276	2.1483	3.4139	1.0837	3.4166
C4	2.4001	1.3942	2.7840		2.3917	1.3943	1.7568	4.0085	3.3848	2.1529	3.8676	2.1607
C5	2.4001	2.7840	1.3942	2.3917		1.3943	4.0085	1.7568	3.3848	3.8676	2.1529	2.1607
C6	2.7978	2.4351	2.4351	1.3943	1.3943		2.7191	2.7191	3.8834	3.4120	3.4120	1.0827
Cl7	4.0196	2.7276	4.5408	1.7568	4.0085	2.7191		5.4280	4.8757	2.8644	5.6244	2.8642
Cl8	4.0196	4.5408	2.7276	4.0085	1.7568	2.7191	5.4280		4.8757	5.6244	2.8644	2.8642
H9	1.0855	2.1483	2.1483	3.3848	3.3848	3.8834	4.8757	4.8757		2.4893	2.4893	4.9661
H10	2.1637	1.0837	3.4139	2.1529	3.8676	3.4120	2.8644	5.6244	2.4893		4.3164	4.3055
H11	2.1637	3.4139	1.0837	3.8676	2.1529	3.4120	5.6244	2.8644	2.4893	4.3164		4.3055
H12	3.8805	3.4166	3.4166	2.1607	2.1607	1.0827	2.8642	2.8642	4.9661	4.3055	4.3055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.754	C1	C2	H10	121.106
C1	C3	C5	118.754	C1	C3	H11	121.106
C2	C1	C3	120.998	C2	C1	H9	119.501
C2	C4	C6	121.688	C2	C4	Cl7	119.467
C3	C1	H9	119.501	C3	C5	C6	121.688
C3	C5	Cl8	119.467	C4	C2	H10	120.140
C4	C6	C5	118.117	C4	C6	H12	120.941
C5	C3	H11	120.140	C5	C6	H12	120.941
C6	C4	Cl7	118.844	C6	C5	Cl8	118.844

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

using model chemistry: B3LYPultrafine/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	-0.082
2	C	-0.066
3	C	-0.066
4	C	-0.094
5	C	-0.094
6	C	-0.052
7	Cl	-0.009
8	Cl	-0.009
9	H	0.108
10	H	0.116
11	H	0.116
12	H	0.133

<r²>	431.071
(<r²>)^1/2	20.762

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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