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	hartrees
Energy at 0K	-1151.487201
Energy at 298.15K	-1151.491339
HF Energy	-1151.487201
Nuclear repulsion energy	448.791438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3107	0.00
2	A_g	1607	1551	0.00
3	A_g	1193	1151	0.00
4	A_g	1105	1066	0.00
5	A_g	745	719	0.00
6	A_g	326	315	0.00
7	A_u	956	923	0.00
8	A_u	415	400	0.00
9	B_1g	836	806	0.00
10	B_1u	3204	3092	2.31
11	B_1u	1500	1448	97.68
12	B_1u	1099	1061	104.57
13	B_1u	1015	979	61.71
14	B_1u	547	528	36.60
15	B_2g	962	928	0.00
16	B_2g	706	681	0.00
17	B_2g	298	288	0.00
18	B_2u	3218	3105	3.18
19	B_2u	1415	1365	6.41
20	B_2u	1331	1285	0.02
21	B_2u	1117	1077	5.43
22	B_2u	217	210	1.24
23	B_3g	3205	3093	0.00
24	B_3g	1610	1553	0.00
25	B_3g	1311	1265	0.00
26	B_3g	626	604	0.00
27	B_3g	344	332	0.00
28	B_3u	839	810	44.74
29	B_3u	495	477	11.32
30	B_3u	103	99	0.73

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.214	0.697
C4	-1.214	0.697
C5	-1.214	-0.697
C6	1.214	-0.697
Cl7	0.000	3.125
Cl8	0.000	-3.125
H9	2.148	1.246
H10	-2.148	1.246
H11	-2.148	-1.246
H12	2.148	-1.246

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7602	1.3931	1.3931	2.4054	2.4054	1.7444	4.5046	2.1518	2.1518	3.3925	3.3925
C2	2.7602		2.4054	2.4054	1.3931	1.3931	4.5046	1.7444	3.3925	3.3925	2.1518	2.1518
C3	1.3931	2.4054		2.4278	2.7991	1.3931	2.7145	4.0092	1.0835	3.4062	3.8825	2.1554
C4	1.3931	2.4054	2.4278		1.3931	2.7991	2.7145	4.0092	3.4062	1.0835	2.1554	3.8825
C5	2.4054	1.3931	2.7991	1.3931		2.4278	4.0092	2.7145	3.8825	2.1554	1.0835	3.4062
C6	2.4054	1.3931	1.3931	2.7991	2.4278		4.0092	2.7145	2.1554	3.8825	3.4062	1.0835
Cl7	1.7444	4.5046	2.7145	2.7145	4.0092	4.0092		6.2490	2.8532	2.8532	4.8697	4.8697
Cl8	4.5046	1.7444	4.0092	4.0092	2.7145	2.7145	6.2490		4.8697	4.8697	2.8532	2.8532
H9	2.1518	3.3925	1.0835	3.4062	3.8825	2.1554	2.8532	4.8697		4.2953	4.9659	2.4921
H10	2.1518	3.3925	3.4062	1.0835	2.1554	3.8825	2.8532	4.8697	4.2953		2.4921	4.9659
H11	3.3925	2.1518	3.8825	2.1554	1.0835	3.4062	4.8697	2.8532	4.9659	2.4921		4.2953
H12	3.3925	2.1518	2.1554	3.8825	3.4062	1.0835	4.8697	2.8532	2.4921	4.9659	4.2953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.385	C1	C3	H9	120.138
C1	C4	C5	119.385	C1	C4	H10	120.138
C2	C5	C4	119.385	C2	C5	H11	120.138
C2	C6	C3	119.385	C2	C6	H12	120.138
C3	C1	C4	121.230	C3	C1	Cl7	119.385
C3	C6	H12	120.477	C4	C1	Cl7	119.385
C4	C5	H11	120.477	C5	C2	C6	121.230
C5	C2	Cl8	119.385	C5	C4	H10	120.477
C6	C2	Cl8	119.385	C6	C3	H9	120.477

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

using model chemistry: TPSSh/6-31G(2df,p)

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	0.153
2	C	0.153
3	C	-0.160
4	C	-0.160
5	C	-0.160
6	C	-0.160
7	Cl	-0.144
8	Cl	-0.144
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155

<r²>	463.556
(<r²>)^1/2	21.530

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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