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	hartrees
Energy at 0K	-260.886987
Energy at 298.15K	-260.891061
HF Energy	-260.886987
Nuclear repulsion energy	283.585150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3252	3126	0.00
2	A_g	1617	1554	0.00
3	A_g	1212	1165	0.00
4	A_g	1093	1051	0.00
5	A_g	732	704	0.00
6	A_g	316	304	0.00
7	A_u	1000	961	0.00
8	A_u	425	409	0.00
9	B_1g	850	817	0.00
10	B_1u	3232	3106	1.02
11	B_1u	1500	1442	112.86
12	B_1u	1096	1053	65.39
13	B_1u	1018	979	97.17
14	B_1u	507	487	40.38
15	B_2g	985	946	0.00
16	B_2g	713	685	0.00
17	B_2g	291	279	0.00
18	B_2u	3249	3123	3.60
19	B_2u	1415	1360	4.37
20	B_2u	1355	1303	1.43
21	B_2u	1133	1089	7.36
22	B_2u	208	200	2.02
23	B_3g	3232	3107	0.00
24	B_3g	1627	1564	0.00
25	B_3g	1329	1277	0.00
26	B_3g	639	614	0.00
27	B_3g	339	326	0.00
28	B_3u	854	821	83.99
29	B_3u	496	477	32.41
30	B_3u	100	96	0.85

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.226	0.704
C4	-1.226	0.704
C5	-1.226	-0.704
C6	1.226	-0.704
Cl7	0.000	3.204
Cl8	0.000	-3.204
H9	2.163	1.252
H10	-2.163	1.252
H11	-2.163	-1.252
H12	2.163	-1.252

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7700	1.4023	1.4023	2.4224	2.4224	1.8192	4.5892	2.1669	2.1669	3.4102	3.4102
C2	2.7700		2.4224	2.4224	1.4023	1.4023	4.5892	1.8192	3.4102	3.4102	2.1669	2.1669
C3	1.4023	2.4224		2.4519	2.8277	1.4086	2.7843	4.0962	1.0850	3.4327	3.9127	2.1687
C4	1.4023	2.4224	2.4519		1.4086	2.8277	2.7843	4.0962	3.4327	1.0850	2.1687	3.9127
C5	2.4224	1.4023	2.8277	1.4086		2.4519	4.0962	2.7843	3.9127	2.1687	1.0850	3.4327
C6	2.4224	1.4023	1.4086	2.8277	2.4519		4.0962	2.7843	2.1687	3.9127	3.4327	1.0850
Cl7	1.8192	4.5892	2.7843	2.7843	4.0962	4.0962		6.4084	2.9138	2.9138	4.9530	4.9530
Cl8	4.5892	1.8192	4.0962	4.0962	2.7843	2.7843	6.4084		4.9530	4.9530	2.9138	2.9138
H9	2.1669	3.4102	1.0850	3.4327	3.9127	2.1687	2.9138	4.9530		4.3256	4.9977	2.5033
H10	2.1669	3.4102	3.4327	1.0850	2.1687	3.9127	2.9138	4.9530	4.3256		2.5033	4.9977
H11	3.4102	2.1669	3.9127	2.1687	1.0850	3.4327	4.9530	2.9138	4.9977	2.5033		4.3256
H12	3.4102	2.1669	2.1687	3.9127	3.4327	1.0850	4.9530	2.9138	2.5033	4.9977	4.3256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.042	C1	C3	H9	120.663
C1	C4	C5	119.042	C1	C4	H10	120.663
C2	C5	C4	119.042	C2	C5	H11	120.663
C2	C6	C3	119.042	C2	C6	H12	120.663
C3	C1	C4	121.916	C3	C1	Cl7	119.042
C3	C6	H12	120.295	C4	C1	Cl7	119.042
C4	C5	H11	120.295	C5	C2	C6	121.916
C5	C2	Cl8	119.042	C5	C4	H10	120.295
C6	C2	Cl8	119.042	C6	C3	H9	120.295

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: B3LYP/LANL2DZ

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	-0.068
2	C	-0.068
3	C	-0.189
4	C	-0.189
5	C	-0.189
6	C	-0.189
7	Cl	-0.067
8	Cl	-0.067
9	H	0.257
10	H	0.257
11	H	0.257
12	H	0.257

<r²>	277.115
(<r²>)^1/2	16.647

All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₄Cl₂ (1,4-dichlorobenzene)