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	hartrees
Energy at 0K	-1150.891429
Energy at 298.15K	-1150.895510
HF Energy	-1150.891429
Nuclear repulsion energy	468.181265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3115	3.70
2	A₁	3122	3101	6.36
3	A₁	1567	1557	3.66
4	A₁	1445	1435	62.40
5	A₁	1325	1316	1.64
6	A₁	1149	1141	1.95
7	A₁	1116	1108	49.33
8	A₁	1034	1027	9.00
9	A₁	653	649	14.88
10	A₁	471	468	6.77
11	A₁	192	191	0.02
12	A₂	955	948	0.00
13	A₂	840	835	0.00
14	A₂	698	693	0.00
15	A₂	512	508	0.00
16	A₂	132	131	0.00
17	B₁	923	917	1.58
18	B₁	737	732	58.61
19	B₁	434	431	4.54
20	B₁	227	225	1.01
21	B₂	3132	3111	3.00
22	B₂	3110	3088	1.14
23	B₂	1572	1561	7.71
24	B₂	1420	1410	17.50
25	B₂	1237	1228	3.50
26	B₂	1120	1112	0.79
27	B₂	1015	1008	35.29
28	B₂	731	726	19.68
29	B₂	419	417	0.65
30	B₂	329	326	0.25

Atom	y (Å)	z (Å)
C1	0.702	-0.029
C2	-0.702	-0.029
C3	1.395	1.185
C4	-1.395	1.185
C5	0.698	2.391
C6	-0.698	2.391
Cl7	1.601	-1.516
Cl8	-1.601	-1.516
H9	2.484	1.165
H10	-2.484	1.165
H11	1.251	3.331
H12	-1.251	3.331

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4034	1.3976	2.4226	2.4201	2.7958	1.7385	2.7417	2.1456	3.4023	3.4042	3.8858
C2	1.4034		2.4226	1.3976	2.7958	2.4201	2.7417	1.7385	3.4023	2.1456	3.8858	3.4042
C3	1.3976	2.4226		2.7902	1.3935	2.4161	2.7088	4.0341	1.0893	3.8793	2.1510	3.4069
C4	2.4226	1.3976	2.7902		2.4161	1.3935	4.0341	2.7088	3.8793	1.0893	3.4069	2.1510
C5	2.4201	2.7958	1.3935	2.4161		1.3962	4.0107	4.5340	2.1663	3.4102	1.0900	2.1635
C6	2.7958	2.4201	2.4161	1.3935	1.3962		4.5340	4.0107	3.4102	2.1663	2.1635	1.0900
Cl7	1.7385	2.7417	2.7088	4.0341	4.0107	4.5340		3.2029	2.8233	4.8871	4.8598	5.6240
Cl8	2.7417	1.7385	4.0341	2.7088	4.5340	4.0107	3.2029		4.8871	2.8233	5.6240	4.8598
H9	2.1456	3.4023	1.0893	3.8793	2.1663	3.4102	2.8233	4.8871		4.9683	2.4920	4.3173
H10	3.4023	2.1456	3.8793	1.0893	3.4102	2.1663	4.8871	2.8233	4.9683		4.3173	2.4920
H11	3.4042	3.8858	2.1510	3.4069	1.0900	2.1635	4.8598	5.6240	2.4920	4.3173		2.5016
H12	3.8858	3.4042	3.4069	2.1510	2.1635	1.0900	5.6240	4.8598	4.3173	2.4920	2.5016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.745	C1	C2	Cl8	121.169
C1	C3	C5	120.244	C1	C3	H9	118.736
C2	C1	C3	119.745	C2	C1	Cl7	121.169
C2	C4	C6	120.244	C2	C4	H10	118.736
C3	C1	Cl7	119.086	C3	C5	C6	120.011
C3	C5	H11	119.521	C4	C2	Cl8	119.086
C4	C6	C5	120.011	C4	C6	H12	119.521
C5	C3	H9	121.020	C5	C6	H12	120.468
C6	C4	H10	121.020	C6	C5	H11	120.468

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

using model chemistry: PBEPBEultrafine/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	0.038
2	C	0.038
3	C	-0.083
4	C	-0.083
5	C	-0.096
6	C	-0.096
7	Cl	-0.082
8	Cl	-0.082
9	H	0.114
10	H	0.114
11	H	0.108
12	H	0.108

<r²>	362.393
(<r²>)^1/2	19.037

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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