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	hartrees
Energy at 0K	-1145.057499
Energy at 298.15K	-1145.061506
HF Energy	-1145.057499
Nuclear repulsion energy	440.761796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3146	0.00
2	A_g	1552	1538	0.00
3	A_g	1194	1183	0.00
4	A_g	1081	1071	0.00
5	A_g	730	723	0.00
6	A_g	315	313	0.00
7	A_u	963	954	0.00
8	A_u	421	417	0.00
9	B_1g	811	803	0.00
10	B_1u	3159	3130	0.02
11	B_1u	1478	1465	101.88
12	B_1u	1074	1064	98.44
13	B_1u	1024	1015	77.19
14	B_1u	502	497	45.05
15	B_2g	959	950	0.00
16	B_2g	716	710	0.00
17	B_2g	290	287	0.00
18	B_2u	3172	3143	0.14
19	B_2u	1388	1375	7.22
20	B_2u	1324	1312	2.22
21	B_2u	1111	1101	6.41
22	B_2u	198	197	1.61
23	B_3g	3160	3131	0.00
24	B_3g	1576	1561	0.00
25	B_3g	1316	1304	0.00
26	B_3g	641	635	0.00
27	B_3g	324	321	0.00
28	B_3u	825	817	77.01
29	B_3u	481	476	29.64
30	B_3u	99	98	0.81

Atom	y (Å)	z (Å)
C1	0.000	1.375
C2	0.000	-1.375
C3	1.224	0.703
C4	-1.224	0.703
C5	-1.224	-0.703
C6	1.224	-0.703
Cl7	0.000	3.201
Cl8	0.000	-3.201
H9	2.161	1.261
H10	-2.161	1.261
H11	-2.161	-1.261
H12	2.161	-1.261

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7493	1.3965	1.3965	2.4112	2.4112	1.8266	4.5759	2.1638	2.1638	3.4084	3.4084
C2	2.7493		2.4112	2.4112	1.3965	1.3965	4.5759	1.8266	3.4084	3.4084	2.1638	2.1638
C3	1.3965	2.4112		2.4484	2.8230	1.4054	2.7824	4.0914	1.0906	3.4308	3.9135	2.1759
C4	1.3965	2.4112	2.4484		1.4054	2.8230	2.7824	4.0914	3.4308	1.0906	2.1759	3.9135
C5	2.4112	1.3965	2.8230	1.4054		2.4484	4.0914	2.7824	3.9135	2.1759	1.0906	3.4308
C6	2.4112	1.3965	1.4054	2.8230	2.4484		4.0914	2.7824	2.1759	3.9135	3.4308	1.0906
Cl7	1.8266	4.5759	2.7824	2.7824	4.0914	4.0914		6.4026	2.9040	2.9040	4.9582	4.9582
Cl8	4.5759	1.8266	4.0914	4.0914	2.7824	2.7824	6.4026		4.9582	4.9582	2.9040	2.9040
H9	2.1638	3.4084	1.0906	3.4308	3.9135	2.1759	2.9040	4.9582		4.3217	5.0040	2.5225
H10	2.1638	3.4084	3.4308	1.0906	2.1759	3.9135	2.9040	4.9582	4.3217		2.5225	5.0040
H11	3.4084	2.1638	3.9135	2.1759	1.0906	3.4308	4.9582	2.9040	5.0040	2.5225		4.3217
H12	3.4084	2.1638	2.1759	3.9135	3.4308	1.0906	4.9582	2.9040	2.5225	5.0040	4.3217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.763	C1	C3	H9	120.428
C1	C4	C5	118.763	C1	C4	H10	120.428
C2	C5	C4	118.763	C2	C5	H11	120.428
C2	C6	C3	118.763	C2	C6	H12	120.428
C3	C1	C4	122.474	C3	C1	Cl7	118.763
C3	C6	H12	120.809	C4	C1	Cl7	118.763
C4	C5	H11	120.809	C5	C2	C6	122.474
C5	C2	Cl8	118.763	C5	C4	H10	120.809
C6	C2	Cl8	118.763	C6	C3	H9	120.809

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

using model chemistry: PBEPBEultrafine/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	-0.289
2	C	-0.289
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	Cl	0.124
8	Cl	0.124
9	H	0.238
10	H	0.238
11	H	0.238
12	H	0.238

<r²>	482.174
(<r²>)^1/2	21.958

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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