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	hartrees
Energy at 0K	-1151.217454
Energy at 298.15K	-1151.221392
HF Energy	-1151.217454
Nuclear repulsion energy	440.815392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3163	0.66
2	A₁	3171	3147	4.21
3	A₁	3135	3112	7.34
4	A₁	1570	1558	29.10
5	A₁	1418	1408	10.88
6	A₁	1101	1093	4.21
7	A₁	1060	1052	33.14
8	A₁	994	986	8.93
9	A₁	657	652	2.66
10	A₁	364	361	5.78
11	A₁	180	179	0.83
12	A₂	894	887	0.00
13	A₂	523	519	0.00
14	A₂	197	196	0.00
15	B₁	968	960	0.75
16	B₁	874	868	18.00
17	B₁	775	769	43.09
18	B₁	671	666	14.87
19	B₁	438	434	3.72
20	B₁	159	158	0.01
21	B₂	3165	3141	1.54
22	B₂	1558	1546	77.84
23	B₂	1466	1455	68.95
24	B₂	1326	1316	0.70
25	B₂	1297	1287	3.33
26	B₂	1191	1182	0.13
27	B₂	1072	1064	24.24
28	B₂	729	724	101.16
29	B₂	405	402	12.44
30	B₂	340	338	0.67

Atom	y (Å)	z (Å)
C1	0.000	2.118
C2	1.227	1.421
C3	-1.227	1.421
C4	1.199	0.018
C5	-1.199	0.018
C6	0.000	-0.715
Cl7	2.795	-0.912
Cl8	-2.795	-0.912
H9	0.000	3.209
H10	2.177	1.955
H11	-2.177	1.955
H12	0.000	-1.803

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4110	1.4110	2.4179	2.4179	2.8327	4.1220	4.1220	1.0920	2.1833	2.1833	3.9209
C2	1.4110		2.4547	1.4039	2.8029	2.4640	2.8111	4.6503	2.1688	1.0897	3.4462	3.4504
C3	1.4110	2.4547		2.8029	1.4039	2.4640	4.6503	2.8111	2.1688	3.4462	1.0897	3.4504
C4	2.4179	1.4039	2.8029		2.3978	1.4052	1.8474	4.1010	3.4094	2.1705	3.8926	2.1804
C5	2.4179	2.8029	1.4039	2.3978		1.4052	4.1010	1.8474	3.4094	3.8926	2.1705	2.1804
C6	2.8327	2.4640	2.4640	1.4052	1.4052		2.8023	2.8023	3.9246	3.4456	3.4456	1.0882
Cl7	4.1220	2.8111	4.6503	1.8474	4.1010	2.8023		5.5907	4.9798	2.9330	5.7400	2.9341
Cl8	4.1220	4.6503	2.8111	4.1010	1.8474	2.8023	5.5907		4.9798	5.7400	2.9330	2.9341
H9	1.0920	2.1688	2.1688	3.4094	3.4094	3.9246	4.9798	4.9798		2.5126	2.5126	5.0128
H10	2.1833	1.0897	3.4462	2.1705	3.8926	3.4456	2.9330	5.7400	2.5126		4.3545	4.3438
H11	2.1833	3.4462	1.0897	3.8926	2.1705	3.4456	5.7400	2.9330	2.5126	4.3545		4.3438
H12	3.9209	3.4504	3.4504	2.1804	2.1804	1.0882	2.9341	2.9341	5.0128	4.3438	4.3438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.400	C1	C2	H10	121.096
C1	C3	C5	118.400	C1	C3	H11	121.096
C2	C1	C3	120.877	C2	C1	H9	119.561
C2	C4	C6	122.603	C2	C4	Cl7	119.050
C3	C1	H9	119.561	C3	C5	C6	122.603
C3	C5	Cl8	119.050	C4	C2	H10	120.504
C4	C6	C5	117.117	C4	C6	H12	121.441
C5	C3	H11	120.504	C5	C6	H12	121.441
C6	C4	Cl7	118.347	C6	C5	Cl8	118.347

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

using model chemistry: BLYP/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	-0.096
2	C	-0.064
3	C	-0.064
4	C	-0.201
5	C	-0.201
6	C	-0.049
7	Cl	0.061
8	Cl	0.061
9	H	0.122
10	H	0.136
11	H	0.136
12	H	0.158

<r²>	451.795
(<r²>)^1/2	21.255

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

using model chemistry: BLYP/6-31G

States and conformations

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