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	hartrees
Energy at 0K	-1151.543720
Energy at 298.15K	-1151.547868
HF Energy	-1151.543720
Nuclear repulsion energy	447.836560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3212	3104	0.00
2	A_g	1622	1567	0.00
3	A_g	1203	1162	0.00
4	A_g	1103	1066	0.00
5	A_g	754	729	0.00
6	A_g	329	318	0.00
7	A_u	957	925	0.00
8	A_u	422	407	0.00
9	B_1g	820	793	0.00
10	B_1u	3197	3089	2.73
11	B_1u	1514	1463	108.52
12	B_1u	1102	1065	112.37
13	B_1u	1028	993	68.89
14	B_1u	539	521	41.14
15	B_2g	950	918	0.00
16	B_2g	702	678	0.00
17	B_2g	293	283	0.00
18	B_2u	3211	3102	5.84
19	B_2u	1428	1380	6.85
20	B_2u	1308	1264	0.25
21	B_2u	1130	1092	4.07
22	B_2u	220	213	0.62
23	B_3g	3198	3090	0.00
24	B_3g	1618	1563	0.00
25	B_3g	1325	1281	0.00
26	B_3g	642	621	0.00
27	B_3g	357	345	0.00
28	B_3u	823	795	56.66
29	B_3u	494	477	26.19
30	B_3u	101	97	0.48

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
C3	1.211	0.696
C4	-1.211	0.696
C5	-1.211	-0.696
C6	1.211	-0.696
Cl7	0.000	3.138
Cl8	0.000	-3.138
H9	2.146	1.242
H10	-2.146	1.242
H11	-2.146	-1.242
H12	2.146	-1.242

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7616	1.3910	1.3910	2.4040	2.4040	1.7573	4.5189	2.1506	2.1506	3.3891	3.3891
C2	2.7616		2.4040	2.4040	1.3910	1.3910	4.5189	1.7573	3.3891	3.3891	2.1506	2.1506
C3	1.3910	2.4040		2.4215	2.7932	1.3921	2.7257	4.0208	1.0831	3.4010	3.8763	2.1522
C4	1.3910	2.4040	2.4215		1.3921	2.7932	2.7257	4.0208	3.4010	1.0831	2.1522	3.8763
C5	2.4040	1.3910	2.7932	1.3921		2.4215	4.0208	2.7257	3.8763	2.1522	1.0831	3.4010
C6	2.4040	1.3910	1.3921	2.7932	2.4215		4.0208	2.7257	2.1522	3.8763	3.4010	1.0831
Cl7	1.7573	4.5189	2.7257	2.7257	4.0208	4.0208		6.2762	2.8636	2.8636	4.8778	4.8778
Cl8	4.5189	1.7573	4.0208	4.0208	2.7257	2.7257	6.2762		4.8778	4.8778	2.8636	2.8636
H9	2.1506	3.3891	1.0831	3.4010	3.8763	2.1522	2.8636	4.8778		4.2922	4.9594	2.4844
H10	2.1506	3.3891	3.4010	1.0831	2.1522	3.8763	2.8636	4.8778	4.2922		2.4844	4.9594
H11	3.3891	2.1506	3.8763	2.1522	1.0831	3.4010	4.8778	2.8636	4.9594	2.4844		4.2922
H12	3.3891	2.1506	2.1522	3.8763	3.4010	1.0831	4.8778	2.8636	2.4844	4.9594	4.2922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.490	C1	C3	H9	120.231
C1	C4	C5	119.490	C1	C4	H10	120.231
C2	C5	C4	119.490	C2	C5	H11	120.231
C2	C6	C3	119.490	C2	C6	H12	120.231
C3	C1	C4	121.021	C3	C1	Cl7	119.490
C3	C6	H12	120.279	C4	C1	Cl7	119.490
C4	C5	H11	120.279	C5	C2	C6	121.021
C5	C2	Cl8	119.490	C5	C4	H10	120.279
C6	C2	Cl8	119.490	C6	C3	H9	120.279

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.166
2	C	-0.166
3	C	-0.115
4	C	-0.115
5	C	-0.115
6	C	-0.115
7	Cl	-0.067
8	Cl	-0.067
9	H	0.232
10	H	0.232
11	H	0.232
12	H	0.232

<r²>	467.298
(<r²>)^1/2	21.617

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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