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	hartrees
Energy at 0K	-1151.104604
Energy at 298.15K	-1151.108850
HF Energy	-1150.671015
Nuclear repulsion energy	453.065899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3109	0.86
2	A₁	3234	3103	1.53
3	A₁	3206	3076	4.31
4	A₁	1619	1553	25.20
5	A₁	1446	1387	13.07
6	A₁	1142	1095	19.58
7	A₁	1100	1055	16.50
8	A₁	1017	976	2.91
9	A₁	676	649	1.83
10	A₁	402	385	2.99
11	A₁	196	188	0.36
12	A₂	916	879	0.00
13	A₂	549	527	0.00
14	A₂	204	196	0.00
15	B₁	990	950	0.09
16	B₁	898	861	13.66
17	B₁	796	763	39.92
18	B₁	694	666	14.85
19	B₁	447	429	3.87
20	B₁	168	162	0.07
21	B₂	3230	3099	0.43
22	B₂	1619	1553	72.07
23	B₂	1500	1439	67.56
24	B₂	1353	1298	0.38
25	B₂	1301	1249	3.29
26	B₂	1192	1144	0.55
27	B₂	1105	1060	23.87
28	B₂	794	762	79.68
29	B₂	432	415	4.05
30	B₂	367	352	0.31

Atom	y (Å)	z (Å)
C1	0.000	2.072
C2	1.210	1.386
C3	-1.210	1.386
C4	1.192	-0.003
C5	-1.192	-0.003
C6	0.000	-0.716
Cl7	2.699	-0.880
Cl8	-2.699	-0.880
H9	0.000	3.152
H10	2.150	1.915
H11	-2.150	1.915
H12	0.000	-1.794

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		1.3904	1.3904	2.3925	2.3925	2.7871	3.9997	3.9997	1.0802	2.1557	2.1557	3.8651
C2	1.3904		2.4197	1.3892	2.7750	2.4253	2.7121	4.5185	2.1402	1.0786	3.4012	3.4024
C3	1.3904	2.4197		2.7750	1.3892	2.4253	4.5185	2.7121	2.1402	3.4012	1.0786	3.4024
C4	2.3925	1.3892	2.7750		2.3848	1.3893	1.7435	3.9891	3.3723	2.1436	3.8536	2.1515
C5	2.3925	2.7750	1.3892	2.3848		1.3893	3.9891	1.7435	3.3723	3.8536	2.1436	2.1515
C6	2.7871	2.4253	2.4253	1.3893	1.3893		2.7039	2.7039	3.8674	3.3976	3.3976	1.0780
Cl7	3.9997	2.7121	4.5185	1.7435	3.9891	2.7039		5.3978	4.8520	2.8489	5.5970	2.8492
Cl8	3.9997	4.5185	2.7121	3.9891	1.7435	2.7039	5.3978		4.8520	5.5970	2.8489	2.8492
H9	1.0802	2.1402	2.1402	3.3723	3.3723	3.8674	4.8520	4.8520		2.4802	2.4802	4.9453
H10	2.1557	1.0786	3.4012	2.1436	3.8536	3.3976	2.8489	5.5970	2.4802		4.3000	4.2869
H11	2.1557	3.4012	1.0786	3.8536	2.1436	3.3976	5.5970	2.8489	2.4802	4.3000		4.2869
H12	3.8651	3.4024	3.4024	2.1515	2.1515	1.0780	2.8492	2.8492	4.9453	4.2869	4.2869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	118.803	C1	C2	H10	121.122
C1	C3	C5	118.803	C1	C3	H11	121.122
C2	C1	C3	120.956	C2	C1	H9	119.522
C2	C4	C6	121.593	C2	C4	Cl7	119.505
C3	C1	H9	119.522	C3	C5	C6	121.593
C3	C5	Cl8	119.505	C4	C2	H10	120.075
C4	C6	C5	118.252	C4	C6	H12	120.874
C5	C3	H11	120.075	C5	C6	H12	120.874
C6	C4	Cl7	118.902	C6	C5	Cl8	118.902

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)

using model chemistry: B2PLYP/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	-0.096
2	C	-0.149
3	C	-0.149
4	C	0.094
5	C	0.094
6	C	-0.159
7	Cl	-0.112
8	Cl	-0.112
9	H	0.138
10	H	0.146
11	H	0.146
12	H	0.158

<r²>	427.538
(<r²>)^1/2	20.677

All results from a given calculation for C6H4Cl2 (1,3-dichlorobenzene)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,3-dichlorobenzene)