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	hartrees
Energy at 0K	-1151.347877
Energy at 298.15K	-1151.352059
HF Energy	-1151.347877
Nuclear repulsion energy	444.880540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3141	1.32
2	A₁	3252	3128	2.82
3	A₁	3219	3097	5.74
4	A₁	1637	1575	28.06
5	A₁	1467	1411	13.56
6	A₁	1143	1100	7.53
7	A₁	1103	1061	28.12
8	A₁	1027	988	8.62
9	A₁	681	655	2.56
10	A₁	382	367	5.12
11	A₁	187	180	0.88
12	A₂	943	907	0.00
13	A₂	549	528	0.00
14	A₂	206	198	0.00
15	B₁	1019	980	0.84
16	B₁	926	891	18.97
17	B₁	814	783	44.51
18	B₁	701	674	21.35
19	B₁	455	438	4.32
20	B₁	167	160	0.01
21	B₂	3246	3123	0.66
22	B₂	1628	1567	77.57
23	B₂	1518	1460	67.27
24	B₂	1363	1311	1.17
25	B₂	1334	1284	2.59
26	B₂	1224	1178	0.04
27	B₂	1113	1071	20.27
28	B₂	763	734	96.49
29	B₂	424	407	9.50
30	B₂	354	341	0.50

Atom	y (Å)	z (Å)
C1	0.000	2.100
C2	1.217	1.408
C3	-1.217	1.408
C4	1.191	0.015
C5	-1.191	0.015
C6	0.000	-0.709
Cl7	2.768	-0.903
Cl8	-2.768	-0.903
H9	0.000	3.184
H10	2.161	1.938
H11	-2.161	1.938
H12	0.000	-1.791

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4001	1.4001	2.4013	2.4013	2.8093	4.0836	4.0836	1.0845	2.1671	2.1671	3.8907
C2	1.4001		2.4346	1.3934	2.7825	2.4425	2.7827	4.6067	2.1534	1.0826	3.4198	3.4227
C3	1.4001	2.4346		2.7825	1.3934	2.4425	4.6067	2.7827	2.1534	3.4198	1.0826	3.4227
C4	2.4013	1.3934	2.7825		2.3827	1.3943	1.8241	4.0642	3.3859	2.1540	3.8650	2.1634
C5	2.4013	2.7825	1.3934	2.3827		1.3943	4.0642	1.8241	3.3859	3.8650	2.1540	2.1634
C6	2.8093	2.4425	2.4425	1.3943	1.3943		2.7747	2.7747	3.8938	3.4178	3.4178	1.0814
Cl7	4.0836	2.7827	4.6067	1.8241	4.0642	2.7747		5.5359	4.9360	2.9050	5.6891	2.9070
Cl8	4.0836	4.6067	2.7827	4.0642	1.8241	2.7747	5.5359		4.9360	5.6891	2.9050	2.9070
H9	1.0845	2.1534	2.1534	3.3859	3.3859	3.8938	4.9360	4.9360		2.4946	2.4946	4.9752
H10	2.1671	1.0826	3.4198	2.1540	3.8650	3.4178	2.9050	5.6891	2.4946		4.3222	4.3101
H11	2.1671	3.4198	1.0826	3.8650	2.1540	3.4178	5.6891	2.9050	2.4946	4.3222		4.3101
H12	3.8907	3.4227	3.4227	2.1634	2.1634	1.0814	2.9070	2.9070	4.9752	4.3101	4.3101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.542	C1	C2	H10	121.060
C1	C3	C5	118.542	C1	C3	H11	121.060
C2	C1	C3	120.783	C2	C1	H9	119.609
C2	C4	C6	122.368	C2	C4	Cl7	119.131
C3	C1	H9	119.609	C3	C5	C6	122.368
C3	C5	Cl8	119.131	C4	C2	H10	120.398
C4	C6	C5	117.398	C4	C6	H12	121.301
C5	C3	H11	120.398	C5	C6	H12	121.301
C6	C4	Cl7	118.501	C6	C5	Cl8	118.501

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

using model chemistry: B3LYP/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	-0.123
2	C	-0.087
3	C	-0.087
4	C	-0.239
5	C	-0.239
6	C	-0.063
7	Cl	0.082
8	Cl	0.082
9	H	0.151
10	H	0.167
11	H	0.167
12	H	0.188

<r²>	444.092
(<r²>)^1/2	21.073

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

using model chemistry: B3LYP/6-31G

States and conformations

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