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	hartrees
Energy at 0K	-1151.393446
Energy at 298.15K	-1151.397723
HF Energy	-1151.393446
Nuclear repulsion energy	470.910297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3091	3.15
2	A₁	3200	3077	5.82
3	A₁	1622	1560	3.62
4	A₁	1495	1438	65.11
5	A₁	1333	1282	1.25
6	A₁	1183	1137	2.06
7	A₁	1154	1109	45.24
8	A₁	1064	1023	8.66
9	A₁	673	648	15.17
10	A₁	485	466	6.60
11	A₁	199	191	0.01
12	A₂	1002	964	0.00
13	A₂	880	846	0.00
14	A₂	726	698	0.00
15	A₂	529	509	0.00
16	A₂	137	132	0.00
17	B₁	969	932	1.98
18	B₁	767	738	63.26
19	B₁	451	433	4.79
20	B₁	236	227	1.00
21	B₂	3211	3087	2.28
22	B₂	3187	3064	1.09
23	B₂	1631	1568	7.19
24	B₂	1467	1410	18.74
25	B₂	1277	1228	3.56
26	B₂	1154	1109	1.12
27	B₂	1049	1009	35.52
28	B₂	754	725	19.03
29	B₂	432	416	0.64
30	B₂	338	325	0.22

Atom	y (Å)	z (Å)
C1	0.697	-0.029
C2	-0.697	-0.029
C3	1.386	1.177
C4	-1.386	1.177
C5	0.694	2.377
C6	-0.694	2.377
Cl7	1.595	-1.507
Cl8	-1.595	-1.507
H9	2.468	1.159
H10	-2.468	1.159
H11	1.243	3.310
H12	-1.243	3.310

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3938	1.3892	2.4071	2.4056	2.7788	1.7291	2.7266	2.1325	3.3803	3.3831	3.8612
C2	1.3938		2.4071	1.3892	2.7788	2.4056	2.7266	1.7291	3.3803	2.1325	3.8612	3.3831
C3	1.3892	2.4071		2.7726	1.3850	2.4014	2.6920	4.0111	1.0816	3.8541	2.1376	3.3852
C4	2.4071	1.3892	2.7726		2.4014	1.3850	4.0111	2.6920	3.8541	1.0816	3.3852	2.1376
C5	2.4056	2.7788	1.3850	2.4014		1.3880	3.9865	4.5076	2.1515	3.3881	1.0825	2.1497
C6	2.7788	2.4056	2.4014	1.3850	1.3880		4.5076	3.9865	3.3881	2.1515	2.1497	1.0825
Cl7	1.7291	2.7266	2.6920	4.0111	3.9865	4.5076		3.1891	2.8052	4.8590	4.8295	5.5901
Cl8	2.7266	1.7291	4.0111	2.6920	4.5076	3.9865	3.1891		4.8590	2.8052	5.5901	4.8295
H9	2.1325	3.3803	1.0816	3.8541	2.1515	3.3881	2.8052	4.8590		4.9356	2.4753	4.2886
H10	3.3803	2.1325	3.8541	1.0816	3.3881	2.1515	4.8590	2.8052	4.9356		4.2886	2.4753
H11	3.3831	3.8612	2.1376	3.3852	1.0825	2.1497	4.8295	5.5901	2.4753	4.2886		2.4851
H12	3.8612	3.3831	3.3852	2.1376	2.1497	1.0825	5.5901	4.8295	4.2886	2.4753	2.4851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.754	C1	C2	Cl8	121.276
C1	C3	C5	120.256	C1	C3	H9	118.800
C2	C1	C3	119.754	C2	C1	Cl7	121.276
C2	C4	C6	120.256	C2	C4	H10	118.800
C3	C1	Cl7	118.971	C3	C5	C6	119.990
C3	C5	H11	119.562	C4	C2	Cl8	118.971
C4	C6	C5	119.990	C4	C6	H12	119.562
C5	C3	H9	120.944	C5	C6	H12	120.448
C6	C4	H10	120.944	C6	C5	H11	120.448

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

using model chemistry: B3PW91/cc-pVTZ

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	0.036
2	C	0.036
3	C	-0.086
4	C	-0.086
5	C	-0.104
6	C	-0.104
7	Cl	-0.088
8	Cl	-0.088
9	H	0.126
10	H	0.126
11	H	0.116
12	H	0.116

<r²>	358.454
(<r²>)^1/2	18.933

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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