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	hartrees
Energy at 0K	-1145.949390
Energy at 298.15K	-1145.953796
HF Energy	-1145.949390
Nuclear repulsion energy	469.853403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3099	2.54
2	A₁	3246	3082	3.29
3	A₁	1622	1541	1.55
4	A₁	1523	1447	67.23
5	A₁	1329	1262	0.16
6	A₁	1239	1176	0.10
7	A₁	1174	1114	39.77
8	A₁	1076	1022	7.59
9	A₁	697	662	14.06
10	A₁	493	468	8.18
11	A₁	206	196	0.02
12	A₂	1047	994	0.00
13	A₂	912	866	0.00
14	A₂	766	728	0.00
15	A₂	546	518	0.00
16	A₂	144	137	0.00
17	B₁	1002	952	3.54
18	B₁	790	750	90.32
19	B₁	464	441	9.00
20	B₁	244	232	2.18
21	B₂	3256	3092	0.58
22	B₂	3234	3071	0.89
23	B₂	1634	1552	4.77
24	B₂	1499	1423	22.04
25	B₂	1324	1257	5.54
26	B₂	1181	1121	2.69
27	B₂	1092	1037	31.90
28	B₂	775	736	19.78
29	B₂	447	424	0.46
30	B₂	350	332	0.46

Atom	y (Å)	z (Å)
C1	0.698	-0.027
C2	-0.698	-0.027
C3	1.391	1.181
C4	-1.391	1.181
C5	0.697	2.386
C6	-0.697	2.386
Cl7	1.592	-1.513
Cl8	-1.592	-1.513
H9	2.473	1.162
H10	-2.473	1.162
H11	1.244	3.319
H12	-1.244	3.319

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3958	1.3928	2.4133	2.4126	2.7867	1.7340	2.7296	2.1366	3.3865	3.3905	3.8691
C2	1.3958		2.4133	1.3928	2.7867	2.4126	2.7296	1.7340	3.3865	2.1366	3.8691	3.3905
C3	1.3928	2.4133		2.7824	1.3904	2.4105	2.7014	4.0194	1.0819	3.8642	2.1432	3.3939
C4	2.4133	1.3928	2.7824		2.4105	1.3904	4.0194	2.7014	3.8642	1.0819	3.3939	2.1432
C5	2.4126	2.7867	1.3904	2.4105		1.3934	3.9999	4.5205	2.1567	3.3975	1.0824	2.1540
C6	2.7867	2.4126	2.4105	1.3904	1.3934		4.5205	3.9999	3.3975	2.1567	2.1540	1.0824
Cl7	1.7340	2.7296	2.7014	4.0194	3.9999	4.5205		3.1835	2.8166	4.8660	4.8446	5.6030
Cl8	2.7296	1.7340	4.0194	2.7014	4.5205	3.9999	3.1835		4.8660	2.8166	5.6030	4.8446
H9	2.1366	3.3865	1.0819	3.8642	2.1567	3.3975	2.8166	4.8660		4.9459	2.4822	4.2978
H10	3.3865	2.1366	3.8642	1.0819	3.3975	2.1567	4.8660	2.8166	4.9459		4.2978	2.4822
H11	3.3905	3.8691	2.1432	3.3939	1.0824	2.1540	4.8446	5.6030	2.4822	4.2978		2.4889
H12	3.8691	3.3905	3.3939	2.1432	2.1540	1.0824	5.6030	4.8446	4.2978	2.4822	2.4889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.851	C1	C2	Cl8	121.028
C1	C3	C5	120.183	C1	C3	H9	118.858
C2	C1	C3	119.851	C2	C1	Cl7	121.028
C2	C4	C6	120.183	C2	C4	H10	118.858
C3	C1	Cl7	119.121	C3	C5	C6	119.966
C3	C5	H11	119.633	C4	C2	Cl8	119.121
C4	C6	C5	119.966	C4	C6	H12	119.633
C5	C3	H9	120.960	C5	C6	H12	120.400
C6	C4	H10	120.960	C6	C5	H11	120.400

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

using model chemistry: mPW1PW91/3-21G*

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	-0.188
2	C	-0.188
3	C	-0.188
4	C	-0.188
5	C	-0.216
6	C	-0.216
7	Cl	0.097
8	Cl	0.097
9	H	0.256
10	H	0.256
11	H	0.239
12	H	0.239

<r²>	359.777
(<r²>)^1/2	18.968

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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