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	hartrees
Energy at 0K	-1150.758436
Energy at 298.15K	-1150.762431
HF Energy	-1150.758436
Nuclear repulsion energy	449.382844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3129	0.52
2	A₁	3160	3124	1.31
3	A₁	3132	3096	4.90
4	A₁	1577	1559	27.29
5	A₁	1403	1387	12.39
6	A₁	1106	1093	20.89
7	A₁	1071	1058	21.57
8	A₁	977	966	5.41
9	A₁	654	646	2.04
10	A₁	391	387	3.46
11	A₁	194	192	0.27
12	A₂	862	852	0.00
13	A₂	528	522	0.00
14	A₂	194	192	0.00
15	B₁	940	929	0.16
16	B₁	839	829	14.17
17	B₁	750	741	46.68
18	B₁	659	652	14.33
19	B₁	428	423	5.27
20	B₁	162	160	0.23
21	B₂	3156	3120	0.85
22	B₂	1578	1560	90.31
23	B₂	1447	1431	78.67
24	B₂	1351	1336	0.03
25	B₂	1253	1239	3.35
26	B₂	1155	1142	0.37
27	B₂	1071	1059	24.77
28	B₂	771	762	96.05
29	B₂	420	415	5.27
30	B₂	361	357	0.52

Atom	y (Å)	z (Å)
C1	0.000	2.088
C2	1.221	1.399
C3	-1.221	1.399
C4	1.203	-0.003
C5	-1.203	-0.003
C6	0.000	-0.724
Cl7	2.718	-0.887
Cl8	-2.718	-0.887
H9	0.000	3.182
H10	2.173	1.936
H11	-2.173	1.936
H12	0.000	-1.815

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4025	1.4025	2.4129	2.4129	2.8119	4.0301	4.0301	1.0940	2.1781	2.1781	3.9035
C2	1.4025		2.4430	1.4024	2.8011	2.4490	2.7326	4.5550	2.1614	1.0922	3.4364	3.4386
C3	1.4025	2.4430		2.8011	1.4024	2.4490	4.5550	2.7326	2.1614	3.4364	1.0922	3.4386
C4	2.4129	1.4024	2.8011		2.4066	1.4025	1.7539	4.0199	3.4051	2.1678	3.8932	2.1752
C5	2.4129	2.8011	1.4024	2.4066		1.4025	4.0199	1.7539	3.4051	3.8932	2.1678	2.1752
C6	2.8119	2.4490	2.4490	1.4025	1.4025		2.7231	2.7231	3.9058	3.4341	3.4341	1.0916
Cl7	4.0301	2.7326	4.5550	1.7539	4.0199	2.7231		5.4364	4.8937	2.8751	5.6471	2.8723
Cl8	4.0301	4.5550	2.7326	4.0199	1.7539	2.7231	5.4364		4.8937	5.6471	2.8751	2.8723
H9	1.0940	2.1614	2.1614	3.4051	3.4051	3.9058	4.8937	4.8937		2.5049	2.5049	4.9975
H10	2.1781	1.0922	3.4364	2.1678	3.8932	3.4341	2.8751	5.6471	2.5049		4.3454	4.3348
H11	2.1781	3.4364	1.0922	3.8932	2.1678	3.4341	5.6471	2.8751	2.5049	4.3454		4.3348
H12	3.9035	3.4386	3.4386	2.1752	2.1752	1.0916	2.8723	2.8723	4.9975	4.3348	4.3348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.690	C1	C2	H10	121.135
C1	C3	C5	118.690	C1	C3	H11	121.135
C2	C1	C3	121.134	C2	C1	H9	119.433
C2	C4	C6	121.651	C2	C4	Cl7	119.520
C3	C1	H9	119.433	C3	C5	C6	121.651
C3	C5	Cl8	119.520	C4	C2	H10	120.175
C4	C6	C5	118.184	C4	C6	H12	120.908
C5	C3	H11	120.175	C5	C6	H12	120.908
C6	C4	Cl7	118.829	C6	C5	Cl8	118.829

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.357
2	C	-0.193
3	C	-0.193
4	C	-0.383
5	C	-0.383
6	C	0.264
7	Cl	0.293
8	Cl	0.293
9	H	0.157
10	H	0.163
11	H	0.163
12	H	0.176

<r²>	433.818
(<r²>)^1/2	20.828

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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