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	hartrees
Energy at 0K	-1151.385097
Energy at 298.15K	-1151.389359
HF Energy	-1151.385097
Nuclear repulsion energy	448.380312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3101	0.00
2	A_g	1665	1586	0.00
3	A_g	1196	1139	0.00
4	A_g	1135	1081	0.00
5	A_g	768	731	0.00
6	A_g	335	319	0.00
7	A_u	994	947	0.00
8	A_u	422	402	0.00
9	B_1g	844	804	0.00
10	B_1u	3239	3086	0.92
11	B_1u	1520	1448	114.17
12	B_1u	1121	1068	91.85
13	B_1u	1028	979	48.67
14	B_1u	558	531	34.19
15	B_2g	977	931	0.00
16	B_2g	718	684	0.00
17	B_2g	301	287	0.00
18	B_2u	3254	3099	0.56
19	B_2u	1439	1371	5.66
20	B_2u	1329	1266	0.09
21	B_2u	1129	1075	7.36
22	B_2u	224	213	1.07
23	B_3g	3241	3087	0.00
24	B_3g	1657	1579	0.00
25	B_3g	1308	1246	0.00
26	B_3g	641	611	0.00
27	B_3g	360	343	0.00
28	B_3u	849	809	45.83
29	B_3u	502	478	17.40
30	B_3u	101	96	0.56

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.382
C3	1.212	0.696
C4	-1.212	0.696
C5	-1.212	-0.696
C6	1.212	-0.696
Cl7	0.000	3.129
Cl8	0.000	-3.129
H9	2.153	1.247
H10	-2.153	1.247
H11	-2.153	-1.247
H12	2.153	-1.247

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7635	1.3924	1.3924	2.4056	2.4056	1.7475	4.5110	2.1570	2.1570	3.3974	3.3974
C2	2.7635		2.4056	2.4056	1.3924	1.3924	4.5110	1.7475	3.3974	3.3974	2.1570	2.1570
C3	1.3924	2.4056		2.4240	2.7955	1.3926	2.7181	4.0129	1.0898	3.4094	3.8853	2.1586
C4	1.3924	2.4056	2.4240		1.3926	2.7955	2.7181	4.0129	3.4094	1.0898	2.1586	3.8853
C5	2.4056	1.3924	2.7955	1.3926		2.4240	4.0129	2.7181	3.8853	2.1586	1.0898	3.4094
C6	2.4056	1.3924	1.3926	2.7955	2.4240		4.0129	2.7181	2.1586	3.8853	3.4094	1.0898
Cl7	1.7475	4.5110	2.7181	2.7181	4.0129	4.0129		6.2585	2.8599	2.8599	4.8767	4.8767
Cl8	4.5110	1.7475	4.0129	4.0129	2.7181	2.7181	6.2585		4.8767	4.8767	2.8599	2.8599
H9	2.1570	3.3974	1.0898	3.4094	3.8853	2.1586	2.8599	4.8767		4.3055	4.9752	2.4931
H10	2.1570	3.3974	3.4094	1.0898	2.1586	3.8853	2.8599	4.8767	4.3055		2.4931	4.9752
H11	3.3974	2.1570	3.8853	2.1586	1.0898	3.4094	4.8767	2.8599	4.9752	2.4931		4.3055
H12	3.3974	2.1570	2.1586	3.8853	3.4094	1.0898	4.8767	2.8599	2.4931	4.9752	4.3055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.491	C1	C3	H9	120.186
C1	C4	C5	119.491	C1	C4	H10	120.186
C2	C5	C4	119.491	C2	C5	H11	120.186
C2	C6	C3	119.491	C2	C6	H12	120.186
C3	C1	C4	121.019	C3	C1	Cl7	119.491
C3	C6	H12	120.323	C4	C1	Cl7	119.491
C4	C5	H11	120.323	C5	C2	C6	121.019
C5	C2	Cl8	119.491	C5	C4	H10	120.323
C6	C2	Cl8	119.491	C6	C3	H9	120.323

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.158
2	C	-0.158
3	C	0.088
4	C	0.088
5	C	0.088
6	C	0.088
7	Cl	-0.072
8	Cl	-0.072
9	H	0.027
10	H	0.027
11	H	0.027
12	H	0.027

<r²>	464.820
(<r²>)^1/2	21.560