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	hartrees
Energy at 0K	-1145.758295
Energy at 298.15K	-1145.762546
HF Energy	-1145.758295
Nuclear repulsion energy	462.265656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3127	2.42
2	A₁	3223	3110	4.86
3	A₁	1610	1554	2.00
4	A₁	1515	1462	55.23
5	A₁	1314	1268	0.51
6	A₁	1232	1189	0.06
7	A₁	1151	1111	33.72
8	A₁	1060	1023	7.23
9	A₁	685	661	16.05
10	A₁	456	440	12.62
11	A₁	187	181	0.00
12	A₂	1041	1004	0.00
13	A₂	907	875	0.00
14	A₂	758	731	0.00
15	A₂	540	521	0.00
16	A₂	142	137	0.00
17	B₁	997	962	3.70
18	B₁	785	758	79.71
19	B₁	463	447	7.69
20	B₁	236	228	1.19
21	B₂	3236	3123	0.18
22	B₂	3210	3097	1.60
23	B₂	1605	1549	5.84
24	B₂	1494	1442	18.59
25	B₂	1317	1271	3.84
26	B₂	1163	1122	1.63
27	B₂	1070	1032	41.30
28	B₂	745	718	26.36
29	B₂	411	396	1.72
30	B₂	326	315	0.40

Atom	y (Å)	z (Å)
C1	0.693	0.007
C2	-0.693	0.007
C3	1.397	1.206
C4	-1.397	1.206
C5	0.699	2.414
C6	-0.699	2.414
Cl7	1.635	-1.547
Cl8	-1.635	-1.547
H9	2.479	1.185
H10	-2.479	1.185
H11	1.246	3.348
H12	-1.246	3.348

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3862	1.3906	2.4099	2.4069	2.7803	1.8168	2.7987	2.1391	3.3836	3.3867	3.8631
C2	1.3862		2.4099	1.3906	2.7803	2.4069	2.7987	1.8168	3.3836	2.1391	3.8631	3.3867
C3	1.3906	2.4099		2.7946	1.3954	2.4190	2.7631	4.0952	1.0818	3.8762	2.1476	3.4021
C4	2.4099	1.3906	2.7946		2.4190	1.3954	4.0952	2.7631	3.8762	1.0818	3.4021	2.1476
C5	2.4069	2.7803	1.3954	2.4190		1.3971	4.0698	4.5968	2.1634	3.4069	1.0828	2.1571
C6	2.7803	2.4069	2.4190	1.3954	1.3971		4.5968	4.0698	3.4069	2.1634	2.1571	1.0828
Cl7	1.8168	2.7987	2.7631	4.0952	4.0698	4.5968		3.2693	2.8590	4.9378	4.9106	5.6796
Cl8	2.7987	1.8168	4.0952	2.7631	4.5968	4.0698	3.2693		4.9378	2.8590	5.6796	4.9106
H9	2.1391	3.3836	1.0818	3.8762	2.1634	3.4069	2.8590	4.9378		4.9577	2.4905	4.3073
H10	3.3836	2.1391	3.8762	1.0818	3.4069	2.1634	4.9378	2.8590	4.9577		4.3073	2.4905
H11	3.3867	3.8631	2.1476	3.4021	1.0828	2.1571	4.9106	5.6796	2.4905	4.3073		2.4912
H12	3.8631	3.3867	3.4021	2.1476	2.1571	1.0828	5.6796	4.9106	4.3073	2.4905	2.4912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.425	C1	C2	Cl8	121.214
C1	C3	C5	119.524	C1	C3	H9	119.292
C2	C1	C3	120.425	C2	C1	Cl7	121.214
C2	C4	C6	119.524	C2	C4	H10	119.292
C3	C1	Cl7	118.361	C3	C5	C6	120.051
C3	C5	H11	119.603	C4	C2	Cl8	118.361
C4	C6	C5	120.051	C4	C6	H12	119.603
C5	C3	H9	121.184	C5	C6	H12	120.345
C6	C4	H10	121.184	C6	C5	H11	120.345

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.260
2	C	-0.260
3	C	-0.141
4	C	-0.141
5	C	-0.179
6	C	-0.179
7	Cl	0.146
8	Cl	0.146
9	H	0.227
10	H	0.227
11	H	0.207
12	H	0.207

<r²>	371.603
(<r²>)^1/2	19.277

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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