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	hartrees
Energy at 0K	-64.480546
Energy at 298.15K	-64.485105
HF Energy	-64.480546
Nuclear repulsion energy	160.742769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3444	3105	0.00
2	A_g	1771	1596	0.00
3	A_g	1305	1176	0.00
4	A_g	1173	1057	0.00
5	A_g	784	707	0.00
6	A_g	340	306	0.00
7	A_u	1134	1022	0.00
8	A_u	461	416	0.00
9	B_1g	977	880	0.00
10	B_1u	3420	3083	3.03
11	B_1u	1637	1475	114.16
12	B_1u	1190	1072	88.43
13	B_1u	1094	986	117.88
14	B_1u	552	498	39.95
15	B_2g	1109	1000	0.00
16	B_2g	772	696	0.00
17	B_2g	325	293	0.00
18	B_2u	3442	3102	11.36
19	B_2u	1533	1382	8.75
20	B_2u	1336	1204	4.82
21	B_2u	1211	1092	2.03
22	B_2u	224	202	2.40
23	B_3g	3421	3084	0.00
24	B_3g	1770	1595	0.00
25	B_3g	1447	1304	0.00
26	B_3g	682	615	0.00
27	B_3g	367	331	0.00
28	B_3u	978	881	71.37
29	B_3u	553	498	46.07
30	B_3u	112	101	1.24

Atom	y (Å)	z (Å)
C1	0.000	1.384
C2	0.000	-1.384
C3	1.228	0.704
C4	-1.228	0.704
C5	-1.228	-0.704
C6	1.228	-0.704
Cl7	0.000	3.191
Cl8	0.000	-3.191
H9	2.154	1.248
H10	-2.154	1.248
H11	-2.154	-1.248
H12	2.154	-1.248

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7685	1.4037	1.4037	2.4227	2.4227	1.8064	4.5750	2.1583	2.1583	3.4014	3.4014
C2	2.7685		2.4227	2.4227	1.4037	1.4037	4.5750	1.8064	3.4014	3.4014	2.1583	2.1583
C3	1.4037	2.4227		2.4558	2.8310	1.4084	2.7732	4.0839	1.0741	3.4254	3.9050	2.1609
C4	1.4037	2.4227	2.4558		1.4084	2.8310	2.7732	4.0839	3.4254	1.0741	2.1609	3.9050
C5	2.4227	1.4037	2.8310	1.4084		2.4558	4.0839	2.7732	3.9050	2.1609	1.0741	3.4254
C6	2.4227	1.4037	1.4084	2.8310	2.4558		4.0839	2.7732	2.1609	3.9050	3.4254	1.0741
Cl7	1.8064	4.5750	2.7732	2.7732	4.0839	4.0839		6.3814	2.9005	2.9005	4.9339	4.9339
Cl8	4.5750	1.8064	4.0839	4.0839	2.7732	2.7732	6.3814		4.9339	4.9339	2.9005	2.9005
H9	2.1583	3.4014	1.0741	3.4254	3.9050	2.1609	2.9005	4.9339		4.3080	4.9791	2.4965
H10	2.1583	3.4014	3.4254	1.0741	2.1609	3.9050	2.9005	4.9339	4.3080		2.4965	4.9791
H11	3.4014	2.1583	3.9050	2.1609	1.0741	3.4254	4.9339	2.9005	4.9791	2.4965		4.3080
H12	3.4014	2.1583	2.1609	3.9050	3.4254	1.0741	4.9339	2.9005	2.4965	4.9791	4.3080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.980	C1	C3	H9	120.588
C1	C4	C5	118.980	C1	C4	H10	120.588
C2	C5	C4	118.980	C2	C5	H11	120.588
C2	C6	C3	118.980	C2	C6	H12	120.588
C3	C1	C4	122.041	C3	C1	Cl7	118.980
C3	C6	H12	120.432	C4	C1	Cl7	118.980
C4	C5	H11	120.432	C5	C2	C6	122.041
C5	C2	Cl8	118.980	C5	C4	H10	120.432
C6	C2	Cl8	118.980	C6	C3	H9	120.432

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

using model chemistry: HF/CEP-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	-0.524
2	C	-0.524
3	C	-0.046
4	C	-0.046
5	C	-0.046
6	C	-0.046
7	Cl	0.029
8	Cl	0.029
9	H	0.294
10	H	0.294
11	H	0.294
12	H	0.294

<r²>	253.532
(<r²>)^1/2	15.923

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

using model chemistry: HF/CEP-31G

States and conformations

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