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	hartrees
Energy at 0K	-1150.840565
Energy at 298.15K	-1150.844577
HF Energy	-1150.840565
Nuclear repulsion energy	466.840276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3107	6.44
2	A₁	3124	3092	9.81
3	A₁	1575	1558	4.23
4	A₁	1450	1435	66.04
5	A₁	1330	1316	1.53
6	A₁	1155	1143	0.79
7	A₁	1118	1106	54.70
8	A₁	1037	1026	9.92
9	A₁	653	646	17.22
10	A₁	470	465	7.80
11	A₁	198	196	0.06
12	A₂	935	925	0.00
13	A₂	819	811	0.00
14	A₂	678	671	0.00
15	A₂	503	498	0.00
16	A₂	130	129	0.00
17	B₁	896	887	1.24
18	B₁	726	718	68.48
19	B₁	431	427	7.86
20	B₁	225	223	2.13
21	B₂	3135	3102	7.19
22	B₂	3111	3079	1.49
23	B₂	1580	1564	9.53
24	B₂	1423	1409	20.96
25	B₂	1241	1229	3.20
26	B₂	1123	1111	1.40
27	B₂	1008	998	42.78
28	B₂	730	722	22.98
29	B₂	419	415	0.36
30	B₂	331	328	0.60

Atom	y (Å)	z (Å)
C1	0.703	-0.029
C2	-0.703	-0.029
C3	1.397	1.187
C4	-1.397	1.187
C5	0.699	2.396
C6	-0.699	2.396
Cl7	1.610	-1.520
Cl8	-1.610	-1.520
H9	2.489	1.170
H10	-2.489	1.170
H11	1.254	3.338
H12	-1.254	3.338

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.4060	1.4002	2.4270	2.4251	2.8014	1.7451	2.7519	2.1509	3.4096	3.4114	3.8940
C2	1.4060		2.4270	1.4002	2.8014	2.4251	2.7519	1.7451	3.4096	2.1509	3.8940	3.4114
C3	1.4002	2.4270		2.7948	1.3962	2.4205	2.7151	4.0462	1.0918	3.8865	2.1555	3.4140
C4	2.4270	1.4002	2.7948		2.4205	1.3962	4.0462	2.7151	3.8865	1.0918	3.4140	2.1555
C5	2.4251	2.8014	1.3962	2.4205		1.3988	4.0204	4.5462	2.1697	3.4163	1.0927	2.1684
C6	2.8014	2.4251	2.4205	1.3962	1.3988		4.5462	4.0204	3.4163	2.1697	2.1684	1.0927
Cl7	1.7451	2.7519	2.7151	4.0462	4.0204	4.5462		3.2201	2.8293	4.9026	4.8705	5.6389
Cl8	2.7519	1.7451	4.0462	2.7151	4.5462	4.0204	3.2201		4.9026	2.8293	5.6389	4.8705
H9	2.1509	3.4096	1.0918	3.8865	2.1697	3.4163	2.8293	4.9026		4.9782	2.4953	4.3257
H10	3.4096	2.1509	3.8865	1.0918	3.4163	2.1697	4.9026	2.8293	4.9782		4.3257	2.4953
H11	3.4114	3.8940	2.1555	3.4140	1.0927	2.1684	4.8705	5.6389	2.4953	4.3257		2.5079
H12	3.8940	3.4114	3.4140	2.1555	2.1684	1.0927	5.6389	4.8705	4.3257	2.4953	2.5079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	119.731	C1	C2	Cl8	121.318
C1	C3	C5	120.272	C1	C3	H9	118.811
C2	C1	C3	119.731	C2	C1	Cl7	121.318
C2	C4	C6	120.272	C2	C4	H10	118.811
C3	C1	Cl7	118.951	C3	C5	C6	119.997
C3	C5	H11	119.506	C4	C2	Cl8	118.951
C4	C6	C5	119.997	C4	C6	H12	119.506
C5	C3	H9	120.917	C5	C6	H12	120.497
C6	C4	H10	120.917	C6	C5	H11	120.497

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.110
2	C	-0.110
3	C	-0.111
4	C	-0.111
5	C	-0.182
6	C	-0.182
7	Cl	-0.019
8	Cl	-0.019
9	H	0.222
10	H	0.222
11	H	0.201
12	H	0.201

<r²>	364.564
(<r²>)^1/2	19.094

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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