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	hartrees
Energy at 0K	-1150.984370
Energy at 298.15K	-1150.988681
HF Energy	-1150.984370
Nuclear repulsion energy	471.769301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3100	3.02
2	A₁	3211	3086	5.00
3	A₁	1637	1573	4.07
4	A₁	1503	1445	67.96
5	A₁	1343	1291	1.38
6	A₁	1183	1137	6.01
7	A₁	1165	1119	40.13
8	A₁	1070	1028	7.65
9	A₁	677	651	15.10
10	A₁	490	471	5.90
11	A₁	200	193	0.01
12	A₂	1005	966	0.00
13	A₂	884	849	0.00
14	A₂	730	702	0.00
15	A₂	532	511	0.00
16	A₂	139	133	0.00
17	B₁	972	934	1.92
18	B₁	770	740	63.71
19	B₁	452	435	4.83
20	B₁	238	229	1.05
21	B₂	3222	3096	1.82
22	B₂	3198	3073	0.97
23	B₂	1646	1582	7.29
24	B₂	1473	1415	19.59
25	B₂	1280	1230	3.36
26	B₂	1158	1113	1.22
27	B₂	1056	1015	34.84
28	B₂	760	730	17.79
29	B₂	436	419	0.53
30	B₂	340	326	0.17

Atom	y (Å)	z (Å)
C1	0.696	-0.030
C2	-0.696	-0.030
C3	1.385	1.175
C4	-1.385	1.175
C5	0.693	2.373
C6	-0.693	2.373
Cl7	1.589	-1.504
Cl8	-1.589	-1.504
H9	2.467	1.156
H10	-2.467	1.156
H11	1.242	3.307
H12	-1.242	3.307

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3924	1.3879	2.4049	2.4034	2.7762	1.7235	2.7195	2.1311	3.3781	3.3812	3.8589
C2	1.3924		2.4049	1.3879	2.7762	2.4034	2.7195	1.7235	3.3781	2.1311	3.8589	3.3812
C3	1.3879	2.4049		2.7703	1.3838	2.3994	2.6868	4.0029	1.0820	3.8522	2.1368	3.3834
C4	2.4049	1.3879	2.7703		2.3994	1.3838	4.0029	2.6868	3.8522	1.0820	3.3834	2.1368
C5	2.4034	2.7762	1.3838	2.3994		1.3869	3.9797	4.4995	2.1512	3.3869	1.0827	2.1488
C6	2.7762	2.4034	2.3994	1.3838	1.3869		4.4995	3.9797	3.3869	2.1512	2.1488	1.0827
Cl7	1.7235	2.7195	2.6868	4.0029	3.9797	4.4995		3.1781	2.8012	4.8505	4.8236	5.5822
Cl8	2.7195	1.7235	4.0029	2.6868	4.4995	3.9797	3.1781		4.8505	2.8012	5.5822	4.8236
H9	2.1311	3.3781	1.0820	3.8522	2.1512	3.3869	2.8012	4.8505		4.9339	2.4754	4.2876
H10	3.3781	2.1311	3.8522	1.0820	3.3869	2.1512	4.8505	2.8012	4.9339		4.2876	2.4754
H11	3.3812	3.8589	2.1368	3.3834	1.0827	2.1488	4.8236	5.5822	2.4754	4.2876		2.4840
H12	3.8589	3.3812	3.3834	2.1368	2.1488	1.0827	5.5822	4.8236	4.2876	2.4754	2.4840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.762	C1	C2	Cl8	121.200
C1	C3	C5	120.248	C1	C3	H9	118.753
C2	C1	C3	119.762	C2	C1	Cl7	121.200
C2	C4	C6	120.248	C2	C4	H10	118.753
C3	C1	Cl7	119.038	C3	C5	C6	119.990
C3	C5	H11	119.571	C4	C2	Cl8	119.038
C4	C6	C5	119.990	C4	C6	H12	119.571
C5	C3	H9	120.999	C5	C6	H12	120.439
C6	C4	H10	120.999	C6	C5	H11	120.439

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

using model chemistry: PBE1PBE/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	0.042
2	C	0.042
3	C	-0.101
4	C	-0.101
5	C	-0.114
6	C	-0.114
7	Cl	-0.089
8	Cl	-0.089
9	H	0.134
10	H	0.134
11	H	0.128
12	H	0.128

<r²>	357.262
(<r²>)^1/2	18.901

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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