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	hartrees
Energy at 0K	-1145.064676
Energy at 298.15K
HF Energy	-1144.847446
Nuclear repulsion energy	461.565405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3255	3.06
2	A₁	3237	3237	4.02
3	A₁	1607	1607	1.69
4	A₁	1521	1521	50.83
5	A₁	1316	1316	0.49
6	A₁	1241	1241	0.01
7	A₁	1157	1157	29.10
8	A₁	1058	1058	6.22
9	A₁	687	687	14.51
10	A₁	455	455	11.03
11	A₁	188	188	0.00
12	A₂	1018	1018	0.00
13	A₂	906	906	0.00
14	A₂	755	755	0.00
15	A₂	542	542	0.00
16	A₂	142	142	0.00
17	B₁	990	990	3.89
18	B₁	788	788	81.16
19	B₁	466	466	7.88
20	B₁	238	238	1.25
21	B₂	3250	3250	0.16
22	B₂	3224	3224	1.51
23	B₂	1604	1604	5.49
24	B₂	1498	1498	17.84
25	B₂	1325	1325	4.14
26	B₂	1165	1165	2.22
27	B₂	1077	1077	39.59
28	B₂	748	748	23.60
29	B₂	413	413	1.45
30	B₂	327	327	0.32

Atom	y (Å)	z (Å)
C1	0.693	0.007
C2	-0.693	0.007
C3	1.398	1.208
C4	-1.398	1.208
C5	0.700	2.418
C6	-0.700	2.418
Cl7	1.638	-1.549
Cl8	-1.638	-1.549
H9	2.479	1.186
H10	-2.479	1.186
H11	1.247	3.351
H12	-1.247	3.351

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3869	1.3922	2.4117	2.4108	2.7843	1.8209	2.8036	2.1395	3.3843	3.3897	3.8663
C2	1.3869		2.4117	1.3922	2.7843	2.4108	2.8036	1.8209	3.3843	2.1395	3.8663	3.3897
C3	1.3922	2.4117		2.7963	1.3972	2.4217	2.7676	4.1016	1.0811	3.8772	2.1489	3.4045
C4	2.4117	1.3922	2.7963		2.4217	1.3972	4.1016	2.7676	3.8772	1.0811	3.4045	2.1489
C5	2.4108	2.7843	1.3972	2.4217		1.3992	4.0768	4.6049	2.1644	3.4091	1.0820	2.1586
C6	2.7843	2.4108	2.4217	1.3972	1.3992		4.6049	4.0768	3.4091	2.1644	2.1586	1.0820
Cl7	1.8209	2.8036	2.7676	4.1016	4.0768	4.6049		3.2770	2.8613	4.9431	4.9163	5.6869
Cl8	2.8036	1.8209	4.1016	2.7676	4.6049	4.0768	3.2770		4.9431	2.8613	5.6869	4.9163
H9	2.1395	3.3843	1.0811	3.8772	2.1644	3.4091	2.8613	4.9431		4.9580	2.4917	4.3094
H10	3.3843	2.1395	3.8772	1.0811	3.4091	2.1644	4.9431	2.8613	4.9580		4.3094	2.4917
H11	3.3897	3.8663	2.1489	3.4045	1.0820	2.1586	4.9163	5.6869	2.4917	4.3094		2.4935
H12	3.8663	3.3897	3.4045	2.1489	2.1586	1.0820	5.6869	4.9163	4.3094	2.4917	2.4935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.410	C1	C2	Cl8	121.266
C1	C3	C5	119.594	C1	C3	H9	119.239
C2	C1	C3	120.410	C2	C1	Cl7	121.266
C2	C4	C6	119.594	C2	C4	H10	119.239
C3	C1	Cl7	118.324	C3	C5	C6	119.997
C3	C5	H11	119.625	C4	C2	Cl8	118.324
C4	C6	C5	119.997	C4	C6	H12	119.625
C5	C3	H9	121.167	C5	C6	H12	120.378
C6	C4	H10	121.167	C6	C5	H11	120.378

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

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