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	hartrees
Energy at 0K	-1151.564643
Energy at 298.15K	-1151.568759
HF Energy	-1151.564643
Nuclear repulsion energy	447.878490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3215	3098	0.00
2	A_g	1616	1556	0.00
3	A_g	1202	1158	0.00
4	A_g	1102	1061	0.00
5	A_g	757	729	0.00
6	A_g	329	317	0.00
7	A_u	960	925	0.00
8	A_u	417	402	0.00
9	B_1g	829	798	0.00
10	B_1u	3201	3084	0.89
11	B_1u	1511	1456	108.04
12	B_1u	1101	1061	107.79
13	B_1u	1032	994	57.91
14	B_1u	538	519	39.66
15	B_2g	914	881	0.00
16	B_2g	621	598	0.00
17	B_2g	290	280	0.00
18	B_2u	3214	3096	0.98
19	B_2u	1424	1372	5.43
20	B_2u	1306	1258	0.44
21	B_2u	1130	1088	6.32
22	B_2u	219	211	0.96
23	B_3g	3202	3085	0.00
24	B_3g	1613	1554	0.00
25	B_3g	1324	1276	0.00
26	B_3g	644	620	0.00
27	B_3g	356	343	0.00
28	B_3u	827	797	51.87
29	B_3u	488	470	20.58
30	B_3u	100	97	0.45

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.209	0.695
C4	-1.209	0.695
C5	-1.209	-0.695
C6	1.209	-0.695
Cl7	0.000	3.140
Cl8	0.000	-3.140
H9	2.143	1.240
H10	-2.143	1.240
H11	-2.143	-1.240
H12	2.143	-1.240

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7569	1.3886	1.3886	2.4004	2.4004	1.7619	4.5187	2.1473	2.1473	3.3837	3.3837
C2	2.7569		2.4004	2.4004	1.3886	1.3886	4.5187	1.7619	3.3837	3.3837	2.1473	2.1473
C3	1.3886	2.4004		2.4179	2.7892	1.3905	2.7276	4.0216	1.0813	3.3958	3.8705	2.1491
C4	1.3886	2.4004	2.4179		1.3905	2.7892	2.7276	4.0216	3.3958	1.0813	2.1491	3.8705
C5	2.4004	1.3886	2.7892	1.3905		2.4179	4.0216	2.7276	3.8705	2.1491	1.0813	3.3958
C6	2.4004	1.3886	1.3905	2.7892	2.4179		4.0216	2.7276	2.1491	3.8705	3.3958	1.0813
Cl7	1.7619	4.5187	2.7276	2.7276	4.0216	4.0216		6.2806	2.8639	2.8639	4.8766	4.8766
Cl8	4.5187	1.7619	4.0216	4.0216	2.7276	2.7276	6.2806		4.8766	4.8766	2.8639	2.8639
H9	2.1473	3.3837	1.0813	3.3958	3.8705	2.1491	2.8639	4.8766		4.2858	4.9518	2.4805
H10	2.1473	3.3837	3.3958	1.0813	2.1491	3.8705	2.8639	4.8766	4.2858		2.4805	4.9518
H11	3.3837	2.1473	3.8705	2.1491	1.0813	3.3958	4.8766	2.8639	4.9518	2.4805		4.2858
H12	3.3837	2.1473	2.1491	3.8705	3.3958	1.0813	4.8766	2.8639	2.4805	4.9518	4.2858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.471	C1	C3	H9	120.265
C1	C4	C5	119.471	C1	C4	H10	120.265
C2	C5	C4	119.471	C2	C5	H11	120.265
C2	C6	C3	119.471	C2	C6	H12	120.265
C3	C1	C4	121.059	C3	C1	Cl7	119.471
C3	C6	H12	120.264	C4	C1	Cl7	119.471
C4	C5	H11	120.264	C5	C2	C6	121.059
C5	C2	Cl8	119.471	C5	C4	H10	120.264
C6	C2	Cl8	119.471	C6	C3	H9	120.264

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.111
2	C	-0.111
3	C	-0.045
4	C	-0.045
5	C	-0.045
6	C	-0.045
7	Cl	-0.081
8	Cl	-0.081
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142

<r²>	467.270
(<r²>)^1/2	21.616

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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