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	hartrees
Energy at 0K	-1149.607413
Energy at 298.15K
HF Energy	-1148.514226
Nuclear repulsion energy	448.472683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3291	3101	0.00
2	A_g	1688	1590	0.00
3	A_g	1230	1159	0.00
4	A_g	1149	1083	0.00
5	A_g	778	733	0.00
6	A_g	337	317	0.00
7	A_u	928	874	0.00
8	A_u	393	370	0.00
9	B_1g	826	778	0.00
10	B_1u	3275	3086	1.98
11	B_1u	1560	1470	90.67
12	B_1u	1156	1089	90.66
13	B_1u	1043	983	46.22
14	B_1u	567	534	22.25
15	B_2g	878	827	0.00
16	B_2g	280	264	0.00
17	B_2g	449i	424i	0.00
18	B_2u	3289	3099	3.55
19	B_2u	1462	1377	5.17
20	B_2u	1293	1218	0.23
21	B_2u	1152	1085	3.55
22	B_2u	223	210	0.86
23	B_3g	3276	3087	0.00
24	B_3g	1667	1571	0.00
25	B_3g	1349	1271	0.00
26	B_3g	647	610	0.00
27	B_3g	358	337	0.00
28	B_3u	797	751	69.15
29	B_3u	409	385	12.60
30	B_3u	98	92	0.31

Atom	y (Å)	z (Å)
C1	0.000	1.387
C2	0.000	-1.387
C3	1.212	0.698
C4	-1.212	0.698
C5	-1.212	-0.698
C6	1.212	-0.698
Cl7	0.000	3.129
Cl8	0.000	-3.129
H9	2.146	1.242
H10	-2.146	1.242
H11	-2.146	-1.242
H12	2.146	-1.242

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7744	1.3944	1.3944	2.4115	2.4115	1.7422	4.5166	2.1508	2.1508	3.3939	3.3939
C2	2.7744		2.4115	2.4115	1.3944	1.3944	4.5166	1.7422	3.3939	3.3939	2.1508	2.1508
C3	1.3944	2.4115		2.4240	2.7968	1.3952	2.7171	4.0144	1.0811	3.4018	3.8779	2.1529
C4	1.3944	2.4115	2.4240		1.3952	2.7968	2.7171	4.0144	3.4018	1.0811	2.1529	3.8779
C5	2.4115	1.3944	2.7968	1.3952		2.4240	4.0144	2.7171	3.8779	2.1529	1.0811	3.4018
C6	2.4115	1.3944	1.3952	2.7968	2.4240		4.0144	2.7171	2.1529	3.8779	3.4018	1.0811
Cl7	1.7422	4.5166	2.7171	2.7171	4.0144	4.0144		6.2589	2.8578	2.8578	4.8699	4.8699
Cl8	4.5166	1.7422	4.0144	4.0144	2.7171	2.7171	6.2589		4.8699	4.8699	2.8578	2.8578
H9	2.1508	3.3939	1.0811	3.4018	3.8779	2.1529	2.8578	4.8699		4.2918	4.9590	2.4843
H10	2.1508	3.3939	3.4018	1.0811	2.1529	3.8779	2.8578	4.8699	4.2918		2.4843	4.9590
H11	3.3939	2.1508	3.8779	2.1529	1.0811	3.4018	4.8699	2.8578	4.9590	2.4843		4.2918
H12	3.3939	2.1508	2.1529	3.8779	3.4018	1.0811	4.8699	2.8578	2.4843	4.9590	4.2918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.639	C1	C3	H9	120.117
C1	C4	C5	119.639	C1	C4	H10	120.117
C2	C5	C4	119.639	C2	C5	H11	120.117
C2	C6	C3	119.639	C2	C6	H12	120.117
C3	C1	C4	120.722	C3	C1	Cl7	119.639
C3	C6	H12	120.244	C4	C1	Cl7	119.639
C4	C5	H11	120.244	C5	C2	C6	120.722
C5	C2	Cl8	119.639	C5	C4	H10	120.244
C6	C2	Cl8	119.639	C6	C3	H9	120.244

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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