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	hartrees
Energy at 0K	-1142.403970
Energy at 298.15K	-1142.408160
HF Energy	-1142.403970
Nuclear repulsion energy	450.323764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	3106	0.00
2	A_g	1602	1573	0.00
3	A_g	1195	1174	0.00
4	A_g	1121	1101	0.00
5	A_g	764	750	0.00
6	A_g	337	331	0.00
7	A_u	960	943	0.00
8	A_u	422	415	0.00
9	B_1g	812	797	0.00
10	B_1u	3148	3091	0.01
11	B_1u	1488	1461	124.20
12	B_1u	1107	1087	100.32
13	B_1u	1035	1017	26.95
14	B_1u	557	547	33.78
15	B_2g	960	943	0.00
16	B_2g	731	718	0.00
17	B_2g	300	294	0.00
18	B_2u	3160	3103	1.78
19	B_2u	1412	1386	9.95
20	B_2u	1364	1340	0.28
21	B_2u	1118	1098	9.04
22	B_2u	222	218	0.80
23	B_3g	3148	3092	0.00
24	B_3g	1590	1562	0.00
25	B_3g	1310	1286	0.00
26	B_3g	652	640	0.00
27	B_3g	356	349	0.00
28	B_3u	826	811	76.20
29	B_3u	490	481	30.66
30	B_3u	102	100	0.25

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.209	0.694
C4	-1.209	0.694
C5	-1.209	-0.694
C6	1.209	-0.694
Cl7	0.000	3.111
Cl8	0.000	-3.111
H9	2.149	1.253
H10	-2.149	1.253
H11	-2.149	-1.253
H12	2.149	-1.253

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7606	1.3900	1.3900	2.4013	2.4013	1.7310	4.4917	2.1525	2.1525	3.3984	3.3984
C2	2.7606		2.4013	2.4013	1.3900	1.3900	4.4917	1.7310	3.3984	3.3984	2.1525	2.1525
C3	1.3900	2.4013		2.4180	2.7885	1.3889	2.7024	3.9932	1.0929	3.4037	3.8813	2.1619
C4	1.3900	2.4013	2.4180		1.3889	2.7885	2.7024	3.9932	3.4037	1.0929	2.1619	3.8813
C5	2.4013	1.3900	2.7885	1.3889		2.4180	3.9932	2.7024	3.8813	2.1619	1.0929	3.4037
C6	2.4013	1.3900	1.3889	2.7885	2.4180		3.9932	2.7024	2.1619	3.8813	3.4037	1.0929
Cl7	1.7310	4.4917	2.7024	2.7024	3.9932	3.9932		6.2227	2.8411	2.8411	4.8642	4.8642
Cl8	4.4917	1.7310	3.9932	3.9932	2.7024	2.7024	6.2227		4.8642	4.8642	2.8411	2.8411
H9	2.1525	3.3984	1.0929	3.4037	3.8813	2.1619	2.8411	4.8642		4.2973	4.9742	2.5051
H10	2.1525	3.3984	3.4037	1.0929	2.1619	3.8813	2.8411	4.8642	4.2973		2.5051	4.9742
H11	3.3984	2.1525	3.8813	2.1619	1.0929	3.4037	4.8642	2.8411	4.9742	2.5051		4.2973
H12	3.3984	2.1525	2.1619	3.8813	3.4037	1.0929	4.8642	2.8411	2.5051	4.9742	4.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.566	C1	C3	H9	119.727
C1	C4	C5	119.566	C1	C4	H10	119.727
C2	C5	C4	119.566	C2	C5	H11	119.727
C2	C6	C3	119.566	C2	C6	H12	119.727
C3	C1	C4	120.868	C3	C1	Cl7	119.566
C3	C6	H12	120.707	C4	C1	Cl7	119.566
C4	C5	H11	120.707	C5	C2	C6	120.868
C5	C2	Cl8	119.566	C5	C4	H10	120.707
C6	C2	Cl8	119.566	C6	C3	H9	120.707

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

using model chemistry: LSDA/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	-0.190
2	C	-0.190
3	C	-0.180
4	C	-0.180
5	C	-0.180
6	C	-0.180
7	Cl	0.069
8	Cl	0.069
9	H	0.240
10	H	0.240
11	H	0.240
12	H	0.240

<r²>	460.575
(<r²>)^1/2	21.461

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

using model chemistry: LSDA/3-21G*

States and conformations

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