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	hartrees
Energy at 0K	-1151.472064
Energy at 298.15K	-1151.476342
HF Energy	-1151.472064
Nuclear repulsion energy	469.329902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3109	2.90
2	A₁	3229	3094	5.20
3	A₁	1640	1572	5.66
4	A₁	1494	1432	65.97
5	A₁	1358	1302	1.24
6	A₁	1179	1130	7.01
7	A₁	1163	1115	38.06
8	A₁	1068	1024	8.27
9	A₁	675	646	15.20
10	A₁	489	468	6.24
11	A₁	201	193	0.01
12	A₂	993	952	0.00
13	A₂	870	834	0.00
14	A₂	712	682	0.00
15	A₂	528	506	0.00
16	A₂	137	131	0.00
17	B₁	962	922	1.48
18	B₁	763	731	65.45
19	B₁	449	431	5.29
20	B₁	238	228	1.16
21	B₂	3240	3105	1.61
22	B₂	3217	3083	1.08
23	B₂	1645	1576	8.81
24	B₂	1459	1398	18.75
25	B₂	1269	1216	2.59
26	B₂	1153	1105	0.78
27	B₂	1037	994	37.13
28	B₂	755	723	17.06
29	B₂	432	414	0.50
30	B₂	339	325	0.24

Atom	y (Å)	z (Å)
C1	0.699	-0.028
C2	-0.699	-0.028
C3	1.393	1.181
C4	-1.393	1.181
C5	0.697	2.385
C6	-0.697	2.385
Cl7	1.597	-1.513
Cl8	-1.597	-1.513
H9	2.481	1.163
H10	-2.481	1.163
H11	1.248	3.324
H12	-1.248	3.324

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3984	1.3941	2.4166	2.4130	2.7878	1.7346	2.7340	2.1430	3.3957	3.3964	3.8763
C2	1.3984		2.4166	1.3941	2.7878	2.4130	2.7340	1.7346	3.3957	2.1430	3.8763	3.3964
C3	1.3941	2.4166		2.7864	1.3909	2.4120	2.7011	4.0242	1.0877	3.8740	2.1476	3.4011
C4	2.4166	1.3941	2.7864		2.4120	1.3909	4.0242	2.7011	3.8740	1.0877	3.4011	2.1476
C5	2.4130	2.7878	1.3909	2.4120		1.3936	4.0000	4.5222	2.1623	3.4044	1.0886	2.1596
C6	2.7878	2.4130	2.4120	1.3909	1.3936		4.5222	4.0000	3.4044	2.1623	2.1596	1.0886
Cl7	1.7346	2.7340	2.7011	4.0242	4.0000	4.5222		3.1934	2.8177	4.8768	4.8487	5.6108
Cl8	2.7340	1.7346	4.0242	2.7011	4.5222	4.0000	3.1934		4.8768	2.8177	5.6108	4.8487
H9	2.1430	3.3957	1.0877	3.8740	2.1623	3.4044	2.8177	4.8768		4.9615	2.4876	4.3096
H10	3.3957	2.1430	3.8740	1.0877	3.4044	2.1623	4.8768	2.8177	4.9615		4.3096	2.4876
H11	3.3964	3.8763	2.1476	3.4011	1.0886	2.1596	4.8487	5.6108	2.4876	4.3096		2.4962
H12	3.8763	3.3964	3.4011	2.1476	2.1596	1.0886	5.6108	4.8487	4.3096	2.4876	2.4962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.857	C1	C2	Cl8	121.158
C1	C3	C5	120.097	C1	C3	H9	118.907
C2	C1	C3	119.857	C2	C1	Cl7	121.158
C2	C4	C6	120.097	C2	C4	H10	118.907
C3	C1	Cl7	118.985	C3	C5	C6	120.046
C3	C5	H11	119.529	C4	C2	Cl8	118.985
C4	C6	C5	120.046	C4	C6	H12	119.529
C5	C3	H9	120.996	C5	C6	H12	120.425
C6	C4	H10	120.996	C6	C5	H11	120.425

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

using model chemistry: mPW1PW91/aug-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	0.292
2	C	0.292
3	C	0.542
4	C	0.542
5	C	0.514
6	C	0.514
7	Cl	-0.249
8	Cl	-0.249
9	H	-0.542
10	H	-0.542
11	H	-0.557
12	H	-0.557

<r²>	360.785
(<r²>)^1/2	18.994

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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