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	hartrees
Energy at 0K	-1145.882516
Energy at 298.15K	-1145.886901
HF Energy	-1145.882516
Nuclear repulsion energy	448.805793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	3101	0.00
2	A_g	1650	1564	0.00
3	A_g	1256	1190	0.00
4	A_g	1134	1075	0.00
5	A_g	781	740	0.00
6	A_g	342	324	0.00
7	A_u	1038	984	0.00
8	A_u	438	415	0.00
9	B_1g	878	832	0.00
10	B_1u	3256	3086	0.08
11	B_1u	1553	1472	102.48
12	B_1u	1143	1084	108.84
13	B_1u	1074	1018	25.84
14	B_1u	556	527	33.18
15	B_2g	1035	981	0.00
16	B_2g	763	724	0.00
17	B_2g	310	294	0.00
18	B_2u	3269	3098	0.09
19	B_2u	1459	1383	11.58
20	B_2u	1301	1233	0.53
21	B_2u	1168	1107	4.84
22	B_2u	226	214	1.04
23	B_3g	3256	3086	0.00
24	B_3g	1633	1548	0.00
25	B_3g	1383	1310	0.00
26	B_3g	677	641	0.00
27	B_3g	367	348	0.00
28	B_3u	886	840	82.39
29	B_3u	516	489	29.76
30	B_3u	102	97	0.46

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.210	0.696
C4	-1.210	0.696
C5	-1.210	-0.696
C6	1.210	-0.696
Cl7	0.000	3.129
Cl8	0.000	-3.129
H9	2.143	1.243
H10	-2.143	1.243
H11	-2.143	-1.243
H12	2.143	-1.243

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7604	1.3898	1.3898	2.4024	2.4024	1.7491	4.5095	2.1471	2.1471	3.3870	3.3870
C2	2.7604		2.4024	2.4024	1.3898	1.3898	4.5095	1.7491	3.3870	3.3870	2.1471	2.1471
C3	1.3898	2.4024		2.4190	2.7905	1.3911	2.7177	4.0115	1.0818	3.3966	3.8723	2.1513
C4	1.3898	2.4024	2.4190		1.3911	2.7905	2.7177	4.0115	3.3966	1.0818	2.1513	3.8723
C5	2.4024	1.3898	2.7905	1.3911		2.4190	4.0115	2.7177	3.8723	2.1513	1.0818	3.3966
C6	2.4024	1.3898	1.3911	2.7905	2.4190		4.0115	2.7177	2.1513	3.8723	3.3966	1.0818
Cl7	1.7491	4.5095	2.7177	2.7177	4.0115	4.0115		6.2586	2.8548	2.8548	4.8689	4.8689
Cl8	4.5095	1.7491	4.0115	4.0115	2.7177	2.7177	6.2586		4.8689	4.8689	2.8548	2.8548
H9	2.1471	3.3870	1.0818	3.3966	3.8723	2.1513	2.8548	4.8689		4.2854	4.9541	2.4856
H10	2.1471	3.3870	3.3966	1.0818	2.1513	3.8723	2.8548	4.8689	4.2854		2.4856	4.9541
H11	3.3870	2.1471	3.8723	2.1513	1.0818	3.3966	4.8689	2.8548	4.9541	2.4856		4.2854
H12	3.3870	2.1471	2.1513	3.8723	3.3966	1.0818	4.8689	2.8548	2.4856	4.9541	4.2854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.513	C1	C3	H9	120.099
C1	C4	C5	119.513	C1	C4	H10	120.099
C2	C5	C4	119.513	C2	C5	H11	120.099
C2	C6	C3	119.513	C2	C6	H12	120.099
C3	C1	C4	120.974	C3	C1	Cl7	119.513
C3	C6	H12	120.388	C4	C1	Cl7	119.513
C4	C5	H11	120.388	C5	C2	C6	120.974
C5	C2	Cl8	119.513	C5	C4	H10	120.388
C6	C2	Cl8	119.513	C6	C3	H9	120.388

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

using model chemistry: wB97X-D/3-21G*

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	-0.182
2	C	-0.182
3	C	-0.192
4	C	-0.192
5	C	-0.192
6	C	-0.192
7	Cl	0.052
8	Cl	0.052
9	H	0.258
10	H	0.258
11	H	0.258
12	H	0.258

<r²>	464.644
(<r²>)^1/2	21.556

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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