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	hartrees
Energy at 0K	-1149.741050
Energy at 298.15K
HF Energy	-1148.613696
Nuclear repulsion energy	448.834870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3092	0.00
2	A_g	1668	1581	0.00
3	A_g	1221	1158	0.00
4	A_g	1140	1080	0.00
5	A_g	773	733	0.00
6	A_g	335	317	0.00
7	A_u	731	693	0.00
8	A_u	248	235	0.00
9	B_1g	769	729	0.00
10	B_1u	3246	3077	1.36
11	B_1u	1547	1466	92.09
12	B_1u	1140	1080	81.44
13	B_1u	1030	976	53.23
14	B_1u	560	531	21.61
15	B_2g	790	749	0.00
16	B_2g	276	262	0.00
17	B_2g	1398i	1325i	0.00
18	B_2u	3260	3091	2.62
19	B_2u	1450	1375	5.00
20	B_2u	1263	1197	0.34
21	B_2u	1143	1083	4.15
22	B_2u	221	209	0.98
23	B_3g	3247	3078	0.00
24	B_3g	1655	1568	0.00
25	B_3g	1341	1272	0.00
26	B_3g	646	612	0.00
27	B_3g	356	338	0.00
28	B_3u	707	671	66.47
29	B_3u	329	312	4.72
30	B_3u	91	86	0.41

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.208	0.695
C4	-1.208	0.695
C5	-1.208	-0.695
C6	1.208	-0.695
Cl7	0.000	3.131
Cl8	0.000	-3.131
H9	2.141	1.241
H10	-2.141	1.241
H11	-2.141	-1.241
H12	2.141	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7604	1.3887	1.3887	2.4014	2.4014	1.7505	4.5109	2.1457	2.1457	3.3845	3.3845
C2	2.7604		2.4014	2.4014	1.3887	1.3887	4.5109	1.7505	3.3845	3.3845	2.1457	2.1457
C3	1.3887	2.4014		2.4161	2.7877	1.3905	2.7186	4.0121	1.0810	3.3934	3.8686	2.1494
C4	1.3887	2.4014	2.4161		1.3905	2.7877	2.7186	4.0121	3.3934	1.0810	2.1494	3.8686
C5	2.4014	1.3887	2.7877	1.3905		2.4161	4.0121	2.7186	3.8686	2.1494	1.0810	3.3934
C6	2.4014	1.3887	1.3905	2.7877	2.4161		4.0121	2.7186	2.1494	3.8686	3.3934	1.0810
Cl7	1.7505	4.5109	2.7186	2.7186	4.0121	4.0121		6.2614	2.8558	2.8558	4.8679	4.8679
Cl8	4.5109	1.7505	4.0121	4.0121	2.7186	2.7186	6.2614		4.8679	4.8679	2.8558	2.8558
H9	2.1457	3.3845	1.0810	3.3934	3.8686	2.1494	2.8558	4.8679		4.2823	4.9496	2.4820
H10	2.1457	3.3845	3.3934	1.0810	2.1494	3.8686	2.8558	4.8679	4.2823		2.4820	4.9496
H11	3.3845	2.1457	3.8686	2.1494	1.0810	3.3934	4.8679	2.8558	4.9496	2.4820		4.2823
H12	3.3845	2.1457	2.1494	3.8686	3.3934	1.0810	4.8679	2.8558	2.4820	4.9496	4.2823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.552	C1	C3	H9	120.126
C1	C4	C5	119.552	C1	C4	H10	120.126
C2	C5	C4	119.552	C2	C5	H11	120.126
C2	C6	C3	119.552	C2	C6	H12	120.126
C3	C1	C4	120.896	C3	C1	Cl7	119.552
C3	C6	H12	120.322	C4	C1	Cl7	119.552
C4	C5	H11	120.322	C5	C2	C6	120.896
C5	C2	Cl8	119.552	C5	C4	H10	120.322
C6	C2	Cl8	119.552	C6	C3	H9	120.322

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

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

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