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	hartrees
Energy at 0K	-1151.467073
Energy at 298.15K	-1151.471189
HF Energy	-1151.467073
Nuclear repulsion energy	447.590946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3098	0.00
2	A_g	1626	1559	0.00
3	A_g	1201	1151	0.00
4	A_g	1106	1060	0.00
5	A_g	748	717	0.00
6	A_g	327	313	0.00
7	A_u	963	923	0.00
8	A_u	416	398	0.00
9	B_1g	826	791	0.00
10	B_1u	3217	3084	2.52
11	B_1u	1513	1451	98.65
12	B_1u	1104	1058	105.96
13	B_1u	1017	975	70.46
14	B_1u	544	521	40.44
15	B_2g	951	911	0.00
16	B_2g	691	662	0.00
17	B_2g	297	285	0.00
18	B_2u	3230	3097	4.33
19	B_2u	1429	1370	5.16
20	B_2u	1343	1288	0.04
21	B_2u	1126	1079	5.00
22	B_2u	220	211	1.19
23	B_3g	3218	3085	0.00
24	B_3g	1622	1555	0.00
25	B_3g	1320	1265	0.00
26	B_3g	630	604	0.00
27	B_3g	349	335	0.00
28	B_3u	826	792	52.98
29	B_3u	489	469	14.44
30	B_3u	103	99	0.71

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	0.000	-1.383
C3	1.216	0.698
C4	-1.216	0.698
C5	-1.216	-0.698
C6	1.216	-0.698
Cl7	0.000	3.135
Cl8	0.000	-3.135
H9	2.151	1.246
H10	-2.151	1.246
H11	-2.151	-1.246
H12	2.151	-1.246

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7665	1.3958	1.3958	2.4102	2.4102	1.7516	4.5181	2.1552	2.1552	3.3972	3.3972
C2	2.7665		2.4102	2.4102	1.3958	1.3958	4.5181	1.7516	3.3972	3.3972	2.1552	2.1552
C3	1.3958	2.4102		2.4318	2.8038	1.3957	2.7235	4.0209	1.0840	3.4111	3.8878	2.1573
C4	1.3958	2.4102	2.4318		1.3957	2.8038	2.7235	4.0209	3.4111	1.0840	2.1573	3.8878
C5	2.4102	1.3958	2.8038	1.3957		2.4318	4.0209	2.7235	3.8878	2.1573	1.0840	3.4111
C6	2.4102	1.3958	1.3957	2.8038	2.4318		4.0209	2.7235	2.1573	3.8878	3.4111	1.0840
Cl7	1.7516	4.5181	2.7235	2.7235	4.0209	4.0209		6.2697	2.8623	2.8623	4.8807	4.8807
Cl8	4.5181	1.7516	4.0209	4.0209	2.7235	2.7235	6.2697		4.8807	4.8807	2.8623	2.8623
H9	2.1552	3.3972	1.0840	3.4111	3.8878	2.1573	2.8623	4.8807		4.3017	4.9717	2.4926
H10	2.1552	3.3972	3.4111	1.0840	2.1573	3.8878	2.8623	4.8807	4.3017		2.4926	4.9717
H11	3.3972	2.1552	3.8878	2.1573	1.0840	3.4111	4.8807	2.8623	4.9717	2.4926		4.3017
H12	3.3972	2.1552	2.1573	3.8878	3.4111	1.0840	4.8807	2.8623	2.4926	4.9717	4.3017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.410	C1	C3	H9	120.192
C1	C4	C5	119.410	C1	C4	H10	120.192
C2	C5	C4	119.410	C2	C5	H11	120.192
C2	C6	C3	119.410	C2	C6	H12	120.192
C3	C1	C4	121.180	C3	C1	Cl7	119.410
C3	C6	H12	120.398	C4	C1	Cl7	119.410
C4	C5	H11	120.398	C5	C2	C6	121.180
C5	C2	Cl8	119.410	C5	C4	H10	120.398
C6	C2	Cl8	119.410	C6	C3	H9	120.398

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

using model chemistry: TPSSh/6-31G**

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	-0.127
2	C	-0.127
3	C	-0.090
4	C	-0.090
5	C	-0.090
6	C	-0.090
7	Cl	0.003
8	Cl	0.003
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152

<r²>	466.212
(<r²>)^1/2	21.592

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

using model chemistry: TPSSh/6-31G**

States and conformations

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