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	hartrees
Energy at 0K	-1151.520623
Energy at 298.15K	-1151.524811
HF Energy	-1151.520623
Nuclear repulsion energy	467.331481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3128	5.19
2	A₁	3200	3112	8.62
3	A₁	1618	1573	4.38
4	A₁	1483	1442	61.89
5	A₁	1350	1313	1.03
6	A₁	1174	1141	3.46
7	A₁	1144	1112	49.50
8	A₁	1056	1027	8.67
9	A₁	662	644	17.03
10	A₁	478	465	7.94
11	A₁	197	191	0.01
12	A₂	994	967	0.00
13	A₂	870	846	0.00
14	A₂	705	685	0.00
15	A₂	519	505	0.00
16	A₂	136	132	0.00
17	B₁	959	932	1.15
18	B₁	764	743	49.86
19	B₁	443	431	4.80
20	B₁	233	227	0.94
21	B₂	3213	3124	5.11
22	B₂	3186	3098	1.37
23	B₂	1623	1578	8.17
24	B₂	1457	1417	16.57
25	B₂	1265	1230	3.38
26	B₂	1146	1114	1.21
27	B₂	1032	1003	38.08
28	B₂	740	720	21.59
29	B₂	426	414	0.79
30	B₂	332	323	0.22

Atom	y (Å)	z (Å)
C1	0.702	-0.027
C2	-0.702	-0.027
C3	1.398	1.187
C4	-1.398	1.187
C5	0.699	2.395
C6	-0.699	2.395
Cl7	1.604	-1.519
Cl8	-1.604	-1.519
H9	2.488	1.167
H10	-2.488	1.167
H11	1.253	3.336
H12	-1.253	3.336

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4043	1.3995	2.4261	2.4225	2.7986	1.7436	2.7469	2.1488	3.4067	3.4080	3.8900
C2	1.4043		2.4261	1.3995	2.7986	2.4225	2.7469	1.7436	3.4067	2.1488	3.8900	3.4080
C3	1.3995	2.4261		2.7965	1.3959	2.4207	2.7140	4.0421	1.0903	3.8866	2.1540	3.4126
C4	2.4261	1.3995	2.7965		2.4207	1.3959	4.0421	2.7140	3.8866	1.0903	3.4126	2.1540
C5	2.4225	2.7986	1.3959	2.4207		1.3985	4.0178	4.5420	2.1700	3.4160	1.0914	2.1667
C6	2.7986	2.4225	2.4207	1.3959	1.3985		4.5420	4.0178	3.4160	2.1700	2.1667	1.0914
Cl7	1.7436	2.7469	2.7140	4.0421	4.0178	4.5420		3.2085	2.8282	4.8956	4.8680	5.6334
Cl8	2.7469	1.7436	4.0421	2.7140	4.5420	4.0178	3.2085		4.8956	2.8282	5.6334	4.8680
H9	2.1488	3.4067	1.0903	3.8866	2.1700	3.4160	2.8282	4.8956		4.9767	2.4962	4.3241
H10	3.4067	2.1488	3.8866	1.0903	3.4160	2.1700	4.8956	2.8282	4.9767		4.3241	2.4962
H11	3.4080	3.8900	2.1540	3.4126	1.0914	2.1667	4.8680	5.6334	2.4962	4.3241		2.5052
H12	3.8900	3.4080	3.4126	2.1540	2.1667	1.0914	5.6334	4.8680	4.3241	2.4962	2.5052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.828	C1	C2	Cl8	121.158
C1	C3	C5	120.124	C1	C3	H9	118.791
C2	C1	C3	119.828	C2	C1	Cl7	121.158
C2	C4	C6	120.124	C2	C4	H10	118.791
C3	C1	Cl7	119.014	C3	C5	C6	120.049
C3	C5	H11	119.489	C4	C2	Cl8	119.014
C4	C6	C5	120.049	C4	C6	H12	119.489
C5	C3	H9	121.085	C5	C6	H12	120.462
C6	C4	H10	121.085	C6	C5	H11	120.462

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

using model chemistry: TPSSh/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	-0.086
2	C	-0.086
3	C	0.109
4	C	0.109
5	C	0.016
6	C	0.016
7	Cl	-0.060
8	Cl	-0.060
9	H	0.013
10	H	0.013
11	H	0.008
12	H	0.008

<r²>	363.247
(<r²>)^1/2	19.059

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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