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	hartrees
Energy at 0K	-1151.350887
Energy at 298.15K	-1151.355000
HF Energy	-1151.350887
Nuclear repulsion energy	459.467406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3123	10.44
2	A₁	3225	3101	8.42
3	A₁	1620	1558	3.51
4	A₁	1485	1428	61.85
5	A₁	1355	1303	0.01
6	A₁	1206	1160	0.08
7	A₁	1140	1095	31.49
8	A₁	1050	1010	12.34
9	A₁	662	636	16.80
10	A₁	453	435	10.55
11	A₁	188	181	0.00
12	A₂	1028	988	0.00
13	A₂	894	859	0.00
14	A₂	720	692	0.00
15	A₂	523	503	0.00
16	A₂	134	129	0.00
17	B₁	986	948	2.13
18	B₁	786	756	100.52
19	B₁	452	435	9.12
20	B₁	229	220	1.70
21	B₂	3239	3114	5.94
22	B₂	3211	3086	2.00
23	B₂	1618	1555	8.26
24	B₂	1459	1402	19.57
25	B₂	1289	1239	1.69
26	B₂	1151	1107	0.21
27	B₂	1025	985	43.29
28	B₂	726	698	25.40
29	B₂	409	393	1.31
30	B₂	324	311	0.26

Atom	y (Å)	z (Å)
C1	0.702	-0.005
C2	-0.702	-0.005
C3	1.409	1.210
C4	-1.409	1.210
C5	0.704	2.428
C6	-0.704	2.428
Cl7	1.650	-1.551
Cl8	-1.650	-1.551
H9	2.494	1.195
H10	-2.494	1.195
H11	1.254	3.365
H12	-1.254	3.365

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4042	1.4055	2.4355	2.4324	2.8096	1.8133	2.8145	2.1566	3.4139	3.4141	3.8959
C2	1.4042		2.4355	1.4055	2.8096	2.4324	2.8145	1.8133	3.4139	2.1566	3.8959	3.4141
C3	1.4055	2.4355		2.8175	1.4066	2.4386	2.7714	4.1203	1.0853	3.9028	2.1598	3.4251
C4	2.4355	1.4055	2.8175		2.4386	1.4066	4.1203	2.7714	3.9028	1.0853	3.4251	2.1598
C5	2.4324	2.8096	1.4066	2.4386		1.4083	4.0892	4.6226	2.1731	3.4274	1.0863	2.1708
C6	2.8096	2.4324	2.4386	1.4066	1.4083		4.6226	4.0892	3.4274	2.1731	2.1708	1.0863
Cl7	1.8133	2.8145	2.7714	4.1203	4.0892	4.6226		3.2995	2.8729	4.9710	4.9311	5.7089
Cl8	2.8145	1.8133	4.1203	2.7714	4.6226	4.0892	3.2995		4.9710	2.8729	5.7089	4.9311
H9	2.1566	3.4139	1.0853	3.9028	2.1731	3.4274	2.8729	4.9710		4.9880	2.4986	4.3305
H10	3.4139	2.1566	3.9028	1.0853	3.4274	2.1731	4.9710	2.8729	4.9880		4.3305	2.4986
H11	3.4141	3.8959	2.1598	3.4251	1.0863	2.1708	4.9311	5.7089	2.4986	4.3305		2.5081
H12	3.8959	3.4141	3.4251	2.1598	2.1708	1.0863	5.7089	4.9311	4.3305	2.4986	2.5081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.184	C1	C2	Cl8	121.507
C1	C3	C5	119.756	C1	C3	H9	119.396
C2	C1	C3	120.184	C2	C1	Cl7	121.507
C2	C4	C6	119.756	C2	C4	H10	119.396
C3	C1	Cl7	118.309	C3	C5	C6	120.060
C3	C5	H11	119.529	C4	C2	Cl8	118.309
C4	C6	C5	120.060	C4	C6	H12	119.529
C5	C3	H9	120.848	C5	C6	H12	120.412
C6	C4	H10	120.848	C6	C5	H11	120.412

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)

using model chemistry: B3LYP/SDD

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	-0.064
2	C	-0.064
3	C	-0.196
4	C	-0.196
5	C	-0.202
6	C	-0.202
7	Cl	-0.025
8	Cl	-0.025
9	H	0.254
10	H	0.254
11	H	0.232
12	H	0.232

<r²>	375.575
(<r²>)^1/2	19.380

All results from a given calculation for C6H4Cl2 (1,2-dichlorobenzene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,2-dichlorobenzene)