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	hartrees
Energy at 0K	-1151.404786
Energy at 298.15K	-1151.409054
HF Energy	-1151.404786
Nuclear repulsion energy	469.869564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3098	3.58
2	A₁	3241	3084	6.04
3	A₁	1651	1571	4.18
4	A₁	1514	1441	67.15
5	A₁	1359	1293	1.13
6	A₁	1194	1136	2.92
7	A₁	1172	1115	44.34
8	A₁	1077	1024	7.48
9	A₁	678	645	16.92
10	A₁	491	467	7.00
11	A₁	205	195	0.01
12	A₂	999	950	0.00
13	A₂	874	832	0.00
14	A₂	713	678	0.00
15	A₂	526	501	0.00
16	A₂	139	132	0.00
17	B₁	961	914	1.98
18	B₁	770	733	60.78
19	B₁	451	430	4.46
20	B₁	239	228	0.79
21	B₂	3252	3094	2.49
22	B₂	3228	3072	1.12
23	B₂	1661	1580	7.83
24	B₂	1482	1410	20.06
25	B₂	1287	1224	2.98
26	B₂	1167	1110	1.75
27	B₂	1051	1000	40.00
28	B₂	760	723	18.81
29	B₂	437	416	0.51
30	B₂	343	326	0.21

Atom	y (Å)	z (Å)
C1	0.699	-0.030
C2	-0.699	-0.030
C3	1.390	1.179
C4	-1.390	1.179
C5	0.696	2.381
C6	-0.696	2.381
Cl7	1.599	-1.509
Cl8	-1.599	-1.509
H9	2.473	1.161
H10	-2.473	1.161
H11	1.245	3.316
H12	-1.245	3.316

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3977	1.3930	2.4137	2.4119	2.7861	1.7314	2.7329	2.1372	3.3883	3.3906	3.8700
C2	1.3977		2.4137	1.3930	2.7861	2.4119	2.7329	1.7314	3.3883	2.1372	3.8700	3.3906
C3	1.3930	2.4137		2.7799	1.3886	2.4074	2.6963	4.0203	1.0832	3.8630	2.1418	3.3926
C4	2.4137	1.3930	2.7799		2.4074	1.3886	4.0203	2.6963	3.8630	1.0832	3.3926	2.1418
C5	2.4119	2.7861	1.3886	2.4074		1.3913	3.9943	4.5172	2.1559	3.3954	1.0839	2.1539
C6	2.7861	2.4119	2.4074	1.3886	1.3913		4.5172	3.9943	3.3954	2.1559	2.1539	1.0839
Cl7	1.7314	2.7329	2.6963	4.0203	3.9943	4.5172		3.1988	2.8097	4.8699	4.8381	5.6011
Cl8	2.7329	1.7314	4.0203	2.6963	4.5172	3.9943	3.1988		4.8699	2.8097	5.6011	4.8381
H9	2.1372	3.3883	1.0832	3.8630	2.1559	3.3954	2.8097	4.8699		4.9459	2.4800	4.2972
H10	3.3883	2.1372	3.8630	1.0832	3.3954	2.1559	4.8699	2.8097	4.9459		4.2972	2.4800
H11	3.3906	3.8700	2.1418	3.3926	1.0839	2.1539	4.8381	5.6011	2.4800	4.2972		2.4900
H12	3.8700	3.3906	3.3926	2.1418	2.1539	1.0839	5.6011	4.8381	4.2972	2.4800	2.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.745	C1	C2	Cl8	121.340
C1	C3	C5	120.254	C1	C3	H9	118.808
C2	C1	C3	119.745	C2	C1	Cl7	121.340
C2	C4	C6	120.254	C2	C4	H10	118.808
C3	C1	Cl7	118.915	C3	C5	C6	120.002
C3	C5	H11	119.546	C4	C2	Cl8	118.915
C4	C6	C5	120.002	C4	C6	H12	119.546
C5	C3	H9	120.939	C5	C6	H12	120.452
C6	C4	H10	120.939	C6	C5	H11	120.452

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

using model chemistry: mPW1PW91/6-31G**

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	-0.125
2	C	-0.125
3	C	-0.097
4	C	-0.097
5	C	-0.122
6	C	-0.122
7	Cl	0.043
8	Cl	0.043
9	H	0.158
10	H	0.158
11	H	0.144
12	H	0.144

<r²>	359.523
(<r²>)^1/2	18.961

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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