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	hartrees
Energy at 0K	-1149.830577
Energy at 298.15K	-1149.834821
HF Energy	-1148.531337
Nuclear repulsion energy	449.586397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3087	0.00
2	A_g	1657	1567	0.00
3	A_g	1214	1148	0.00
4	A_g	1143	1081	0.00
5	A_g	768	726	0.00
6	A_g	335	316	0.00
7	A_u	971	918	0.00
8	A_u	419	397	0.00
9	B_1g	856	810	0.00
10	B_1u	3249	3072	0.61
11	B_1u	1535	1452	98.58
12	B_1u	1138	1076	87.67
13	B_1u	1030	974	48.13
14	B_1u	565	534	23.46
15	B_2g	964	912	0.00
16	B_2g	694	656	0.00
17	B_2g	304	288	0.00
18	B_2u	3263	3086	0.33
19	B_2u	1440	1362	8.03
20	B_2u	1261	1193	0.21
21	B_2u	1136	1074	3.80
22	B_2u	224	211	1.19
23	B_3g	3250	3073	0.00
24	B_3g	1650	1560	0.00
25	B_3g	1330	1257	0.00
26	B_3g	639	604	0.00
27	B_3g	358	338	0.00
28	B_3u	854	808	46.68
29	B_3u	503	475	11.84
30	B_3u	105	99	0.69

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.211	0.696
C4	-1.211	0.696
C5	-1.211	-0.696
C6	1.211	-0.696
Cl7	0.000	3.119
Cl8	0.000	-3.119
H9	2.144	1.245
H10	-2.144	1.245
H11	-2.144	-1.245
H12	2.144	-1.245

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7592	1.3909	1.3909	2.4033	2.4033	1.7393	4.4985	2.1480	2.1480	3.3889	3.3889
C2	2.7592		2.4033	2.4033	1.3909	1.3909	4.4985	1.7393	3.3889	3.3889	2.1480	2.1480
C3	1.3909	2.4033		2.4226	2.7941	1.3921	2.7088	4.0026	1.0821	3.3997	3.8761	2.1534
C4	1.3909	2.4033	2.4226		1.3921	2.7941	2.7088	4.0026	3.3997	1.0821	2.1534	3.8761
C5	2.4033	1.3909	2.7941	1.3921		2.4226	4.0026	2.7088	3.8761	2.1534	1.0821	3.3997
C6	2.4033	1.3909	1.3921	2.7941	2.4226		4.0026	2.7088	2.1534	3.8761	3.3997	1.0821
Cl7	1.7393	4.4985	2.7088	2.7088	4.0026	4.0026		6.2378	2.8474	2.8474	4.8621	4.8621
Cl8	4.4985	1.7393	4.0026	4.0026	2.7088	2.7088	6.2378		4.8621	4.8621	2.8474	2.8474
H9	2.1480	3.3889	1.0821	3.3997	3.8761	2.1534	2.8474	4.8621		4.2876	4.9582	2.4900
H10	2.1480	3.3889	3.3997	1.0821	2.1534	3.8761	2.8474	4.8621	4.2876		2.4900	4.9582
H11	3.3889	2.1480	3.8761	2.1534	1.0821	3.3997	4.8621	2.8474	4.9582	2.4900		4.2876
H12	3.3889	2.1480	2.1534	3.8761	3.3997	1.0821	4.8621	2.8474	2.4900	4.9582	4.2876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.437	C1	C3	H9	120.078
C1	C4	C5	119.437	C1	C4	H10	120.078
C2	C5	C4	119.437	C2	C5	H11	120.078
C2	C6	C3	119.437	C2	C6	H12	120.078
C3	C1	C4	121.125	C3	C1	Cl7	119.437
C3	C6	H12	120.485	C4	C1	Cl7	119.437
C4	C5	H11	120.485	C5	C2	C6	121.125
C5	C2	Cl8	119.437	C5	C4	H10	120.485
C6	C2	Cl8	119.437	C6	C3	H9	120.485

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

using model chemistry: CCSD/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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All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

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

States and conformations

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