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	hartrees
Energy at 0K	-1149.823417
Energy at 298.15K	-1149.827683
HF Energy	-1148.531474
Nuclear repulsion energy	449.876481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3272	3099	0.00
2	A_g	1664	1577	0.00
3	A_g	1217	1152	0.00
4	A_g	1149	1088	0.00
5	A_g	772	731	0.00
6	A_g	336	318	0.00
7	A_u	974	923	0.00
8	A_u	421	398	0.00
9	B_1g	859	814	0.00
10	B_1u	3256	3084	0.44
11	B_1u	1540	1459	97.73
12	B_1u	1143	1083	86.37
13	B_1u	1035	981	47.74
14	B_1u	569	539	22.56
15	B_2g	967	916	0.00
16	B_2g	696	659	0.00
17	B_2g	305	289	0.00
18	B_2u	3270	3097	0.17
19	B_2u	1445	1369	7.75
20	B_2u	1276	1209	0.09
21	B_2u	1139	1079	3.98
22	B_2u	224	213	1.19
23	B_3g	3257	3085	0.00
24	B_3g	1656	1569	0.00
25	B_3g	1333	1263	0.00
26	B_3g	641	607	0.00
27	B_3g	359	340	0.00
28	B_3u	857	811	46.92
29	B_3u	504	478	11.78
30	B_3u	105	99	0.71

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.210	0.695
C4	-1.210	0.695
C5	-1.210	-0.695
C6	1.210	-0.695
Cl7	0.000	3.117
Cl8	0.000	-3.117
H9	2.143	1.244
H10	-2.143	1.244
H11	-2.143	-1.244
H12	2.143	-1.244

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7578	1.3900	1.3900	2.4017	2.4017	1.7381	4.4959	2.1469	2.1469	3.3870	3.3870
C2	2.7578		2.4017	2.4017	1.3900	1.3900	4.4959	1.7381	3.3870	3.3870	2.1469	2.1469
C3	1.3900	2.4017		2.4208	2.7919	1.3910	2.7072	4.0000	1.0818	3.3976	3.8737	2.1521
C4	1.3900	2.4017	2.4208		1.3910	2.7919	2.7072	4.0000	3.3976	1.0818	2.1521	3.8737
C5	2.4017	1.3900	2.7919	1.3910		2.4208	4.0000	2.7072	3.8737	2.1521	1.0818	3.3976
C6	2.4017	1.3900	1.3910	2.7919	2.4208		4.0000	2.7072	2.1521	3.8737	3.3976	1.0818
Cl7	1.7381	4.4959	2.7072	2.7072	4.0000	4.0000		6.2340	2.8457	2.8457	4.8592	4.8592
Cl8	4.4959	1.7381	4.0000	4.0000	2.7072	2.7072	6.2340		4.8592	4.8592	2.8457	2.8457
H9	2.1469	3.3870	1.0818	3.3976	3.8737	2.1521	2.8457	4.8592		4.2853	4.9554	2.4886
H10	2.1469	3.3870	3.3976	1.0818	2.1521	3.8737	2.8457	4.8592	4.2853		2.4886	4.9554
H11	3.3870	2.1469	3.8737	2.1521	1.0818	3.3976	4.8592	2.8457	4.9554	2.4886		4.2853
H12	3.3870	2.1469	2.1521	3.8737	3.3976	1.0818	4.8592	2.8457	2.4886	4.9554	4.2853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.451	C1	C3	H9	120.065
C1	C4	C5	119.451	C1	C4	H10	120.065
C2	C5	C4	119.451	C2	C5	H11	120.065
C2	C6	C3	119.451	C2	C6	H12	120.065
C3	C1	C4	121.099	C3	C1	Cl7	119.451
C3	C6	H12	120.485	C4	C1	Cl7	119.451
C4	C5	H11	120.485	C5	C2	C6	121.099
C5	C2	Cl8	119.451	C5	C4	H10	120.485
C6	C2	Cl8	119.451	C6	C3	H9	120.485

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

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

States and conformations

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