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	hartrees
Energy at 0K	-1150.852860
Energy at 298.15K	-1150.857087
HF Energy	-1150.852860
Nuclear repulsion energy	449.453735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3105	0.00
2	A_g	1657	1583	0.00
3	A_g	1201	1147	0.00
4	A_g	1134	1083	0.00
5	A_g	769	734	0.00
6	A_g	335	320	0.00
7	A_u	978	934	0.00
8	A_u	421	402	0.00
9	B_1g	831	793	0.00
10	B_1u	3236	3091	1.15
11	B_1u	1521	1453	121.51
12	B_1u	1124	1074	100.50
13	B_1u	1027	981	56.31
14	B_1u	563	538	34.22
15	B_2g	960	917	0.00
16	B_2g	713	681	0.00
17	B_2g	302	288	0.00
18	B_2u	3249	3104	0.57
19	B_2u	1441	1376	5.64
20	B_2u	1356	1296	0.07
21	B_2u	1131	1080	6.63
22	B_2u	225	215	0.83
23	B_3g	3237	3093	0.00
24	B_3g	1647	1573	0.00
25	B_3g	1314	1255	0.00
26	B_3g	638	609	0.00
27	B_3g	360	344	0.00
28	B_3u	836	798	62.77
29	B_3u	497	475	21.81
30	B_3u	103	99	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	0.000	-1.383
C3	1.211	0.696
C4	-1.211	0.696
C5	-1.211	-0.696
C6	1.211	-0.696
Cl7	0.000	3.120
Cl8	0.000	-3.120
H9	2.147	1.244
H10	-2.147	1.244
H11	-2.147	-1.244
H12	2.147	-1.244

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7654	1.3920	1.3920	2.4055	2.4055	1.7374	4.5027	2.1516	2.1516	3.3923	3.3923
C2	2.7654		2.4055	2.4055	1.3920	1.3920	4.5027	1.7374	3.3923	3.3923	2.1516	2.1516
C3	1.3920	2.4055		2.4214	2.7929	1.3917	2.7097	4.0034	1.0849	3.4022	3.8777	2.1538
C4	1.3920	2.4055	2.4214		1.3917	2.7929	2.7097	4.0034	3.4022	1.0849	2.1538	3.8777
C5	2.4055	1.3920	2.7929	1.3917		2.4214	4.0034	2.7097	3.8777	2.1538	1.0849	3.4022
C6	2.4055	1.3920	1.3917	2.7929	2.4214		4.0034	2.7097	2.1538	3.8777	3.4022	1.0849
Cl7	1.7374	4.5027	2.7097	2.7097	4.0034	4.0034		6.2401	2.8514	2.8514	4.8634	4.8634
Cl8	4.5027	1.7374	4.0034	4.0034	2.7097	2.7097	6.2401		4.8634	4.8634	2.8514	2.8514
H9	2.1516	3.3923	1.0849	3.4022	3.8777	2.1538	2.8514	4.8634		4.2942	4.9626	2.4874
H10	2.1516	3.3923	3.4022	1.0849	2.1538	3.8777	2.8514	4.8634	4.2942		2.4874	4.9626
H11	3.3923	2.1516	3.8777	2.1538	1.0849	3.4022	4.8634	2.8514	4.9626	2.4874		4.2942
H12	3.3923	2.1516	2.1538	3.8777	3.4022	1.0849	4.8634	2.8514	2.4874	4.9626	4.2942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.565	C1	C3	H9	120.105
C1	C4	C5	119.565	C1	C4	H10	120.105
C2	C5	C4	119.565	C2	C5	H11	120.105
C2	C6	C3	119.565	C2	C6	H12	120.105
C3	C1	C4	120.869	C3	C1	Cl7	119.565
C3	C6	H12	120.330	C4	C1	Cl7	119.565
C4	C5	H11	120.330	C5	C2	C6	120.869
C5	C2	Cl8	119.565	C5	C4	H10	120.330
C6	C2	Cl8	119.565	C6	C3	H9	120.330

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.113
2	C	-0.113
3	C	-0.276
4	C	-0.276
5	C	-0.276
6	C	-0.276
7	Cl	0.294
8	Cl	0.294
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185

<r²>	463.127
(<r²>)^1/2	21.520

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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