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	hartrees
Energy at 0K	-1150.926333
Energy at 298.15K	-1150.930550
HF Energy	-1150.575509
Nuclear repulsion energy	466.840328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3105	4.14
2	A₁	3227	3090	5.80
3	A₁	1626	1557	3.97
4	A₁	1492	1428	62.89
5	A₁	1362	1304	1.62
6	A₁	1177	1127	3.29
7	A₁	1155	1107	41.43
8	A₁	1061	1016	7.41
9	A₁	670	641	15.13
10	A₁	483	462	6.93
11	A₁	200	191	0.01
12	A₂	984	942	0.00
13	A₂	870	833	0.00
14	A₂	684	655	0.00
15	A₂	519	497	0.00
16	A₂	137	131	0.00
17	B₁	956	915	1.13
18	B₁	766	734	50.61
19	B₁	446	427	4.33
20	B₁	235	225	0.90
21	B₂	3238	3101	2.67
22	B₂	3213	3077	1.08
23	B₂	1634	1565	7.33
24	B₂	1462	1400	17.55
25	B₂	1271	1217	3.30
26	B₂	1150	1101	1.39
27	B₂	1043	999	35.69
28	B₂	750	718	18.55
29	B₂	430	412	0.63
30	B₂	338	323	0.17

Atom	y (Å)	z (Å)
C1	0.703	-0.030
C2	-0.703	-0.030
C3	1.398	1.187
C4	-1.398	1.187
C5	0.700	2.397
C6	-0.700	2.397
Cl7	1.611	-1.519
Cl8	-1.611	-1.519
H9	2.488	1.168
H10	-2.488	1.168
H11	1.253	3.337
H12	-1.253	3.337

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4051	1.4009	2.4272	2.4262	2.8023	1.7446	2.7513	2.1498	3.4079	3.4115	3.8935
C2	1.4051		2.4272	1.4009	2.8023	2.4262	2.7513	1.7446	3.4079	2.1498	3.8935	3.4115
C3	1.4009	2.4272		2.7959	1.3970	2.4217	2.7141	4.0463	1.0903	3.8861	2.1555	3.4137
C4	2.4272	1.4009	2.7959		2.4217	1.3970	4.0463	2.7141	3.8861	1.0903	3.4137	2.1555
C5	2.4262	2.8023	1.3970	2.4217		1.3996	4.0203	4.5466	2.1698	3.4165	1.0912	2.1676
C6	2.8023	2.4262	2.4217	1.3970	1.3996		4.5466	4.0203	3.4165	2.1698	2.1676	1.0912
Cl7	1.7446	2.7513	2.7141	4.0463	4.0203	4.5466		3.2213	2.8266	4.9009	4.8695	5.6378
Cl8	2.7513	1.7446	4.0463	2.7141	4.5466	4.0203	3.2213		4.9009	2.8266	5.6378	4.8695
H9	2.1498	3.4079	1.0903	3.8861	2.1698	3.4165	2.8266	4.9009		4.9761	2.4962	4.3246
H10	3.4079	2.1498	3.8861	1.0903	3.4165	2.1698	4.9009	2.8266	4.9761		4.3246	2.4962
H11	3.4115	3.8935	2.1555	3.4137	1.0912	2.1676	4.8695	5.6378	2.4962	4.3246		2.5062
H12	3.8935	3.4115	3.4137	2.1555	2.1676	1.0912	5.6378	4.8695	4.3246	2.4962	2.5062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.761	C1	C2	Cl8	121.367
C1	C3	C5	120.255	C1	C3	H9	118.778
C2	C1	C3	119.761	C2	C1	Cl7	121.367
C2	C4	C6	120.255	C2	C4	H10	118.778
C3	C1	Cl7	118.871	C3	C5	C6	119.984
C3	C5	H11	119.548	C4	C2	Cl8	118.871
C4	C6	C5	119.984	C4	C6	H12	119.548
C5	C3	H9	120.967	C5	C6	H12	120.469
C6	C4	H10	120.967	C6	C5	H11	120.469

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.088
2	C	-0.088
3	C	0.104
4	C	0.104
5	C	0.021
6	C	0.021
7	Cl	-0.049
8	Cl	-0.049
9	H	0.007
10	H	0.007
11	H	0.003
12	H	0.003

<r²>	364.418
(<r²>)^1/2	19.090

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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