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	hartrees
Energy at 0K	-1151.412232
Energy at 298.15K	-1151.416502
HF Energy	-1151.412232
Nuclear repulsion energy	469.722540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3098	3.41
2	A₁	3240	3084	5.53
3	A₁	1644	1565	5.42
4	A₁	1509	1436	67.07
5	A₁	1357	1292	1.38
6	A₁	1191	1134	2.21
7	A₁	1168	1112	46.71
8	A₁	1073	1021	10.25
9	A₁	677	644	16.66
10	A₁	490	467	6.89
11	A₁	204	194	0.02
12	A₂	1001	953	0.00
13	A₂	874	832	0.00
14	A₂	720	686	0.00
15	A₂	528	502	0.00
16	A₂	137	130	0.00
17	B₁	965	918	1.94
18	B₁	767	730	77.12
19	B₁	450	429	5.83
20	B₁	238	227	1.45
21	B₂	3250	3094	2.37
22	B₂	3228	3072	1.06
23	B₂	1654	1574	10.30
24	B₂	1476	1405	19.97
25	B₂	1284	1222	3.06
26	B₂	1164	1107	1.27
27	B₂	1051	1000	41.08
28	B₂	759	723	18.81
29	B₂	437	416	0.43
30	B₂	343	326	0.34

Atom	y (Å)	z (Å)
C1	0.699	-0.031
C2	-0.699	-0.031
C3	1.391	1.179
C4	-1.391	1.179
C5	0.696	2.383
C6	-0.696	2.383
Cl7	1.599	-1.510
Cl8	-1.599	-1.510
H9	2.474	1.162
H10	-2.474	1.162
H11	1.246	3.318
H12	-1.246	3.318

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3983	1.3940	2.4151	2.4140	2.7883	1.7310	2.7328	2.1387	3.3902	3.3929	3.8724
C2	1.3983		2.4151	1.3940	2.7883	2.4140	2.7328	1.7310	3.3902	2.1387	3.8724	3.3929
C3	1.3940	2.4151		2.7816	1.3897	2.4094	2.6971	4.0211	1.0834	3.8649	2.1432	3.3947
C4	2.4151	1.3940	2.7816		2.4094	1.3897	4.0211	2.6971	3.8649	1.0834	3.3947	2.1432
C5	2.4140	2.7883	1.3897	2.4094		1.3927	3.9960	4.5191	2.1565	3.3974	1.0841	2.1553
C6	2.7883	2.4140	2.4094	1.3897	1.3927		4.5191	3.9960	3.3974	2.1565	2.1553	1.0841
Cl7	1.7310	2.7328	2.6971	4.0211	3.9960	4.5191		3.1980	2.8116	4.8713	4.8402	5.6032
Cl8	2.7328	1.7310	4.0211	2.6971	4.5191	3.9960	3.1980		4.8713	2.8116	5.6032	4.8402
H9	2.1387	3.3902	1.0834	3.8649	2.1565	3.3974	2.8116	4.8713		4.9482	2.4808	4.2992
H10	3.3902	2.1387	3.8649	1.0834	3.3974	2.1565	4.8713	2.8116	4.9482		4.2992	2.4808
H11	3.3929	3.8724	2.1432	3.3947	1.0841	2.1553	4.8402	5.6032	2.4808	4.2992		2.4916
H12	3.8724	3.3929	3.3947	2.1432	2.1553	1.0841	5.6032	4.8402	4.2992	2.4808	2.4916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.747	C1	C2	Cl8	121.321
C1	C3	C5	120.273	C1	C3	H9	118.845
C2	C1	C3	119.747	C2	C1	Cl7	121.321
C2	C4	C6	120.273	C2	C4	H10	118.845
C3	C1	Cl7	118.932	C3	C5	C6	119.980
C3	C5	H11	119.568	C4	C2	Cl8	118.932
C4	C6	C5	119.980	C4	C6	H12	119.568
C5	C3	H9	120.883	C5	C6	H12	120.451
C6	C4	H10	120.883	C6	C5	H11	120.451

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

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

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	-0.189
2	C	-0.189
3	C	-0.330
4	C	-0.330
5	C	-0.155
6	C	-0.155
7	Cl	0.318
8	Cl	0.318
9	H	0.185
10	H	0.185
11	H	0.171
12	H	0.171

<r²>	360.355
(<r²>)^1/2	18.983

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

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

States and conformations

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