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	hartrees
Energy at 0K	-1149.909529
Energy at 298.15K
HF Energy	-1148.613686
Nuclear repulsion energy	448.762255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3084	0.00
2	A_g	1661	1574	0.00
3	A_g	1220	1156	0.00
4	A_g	1135	1076	0.00
5	A_g	771	730	0.00
6	A_g	334	317	0.00
7	A_u	754	714	0.00
8	A_u	280	266	0.00
9	B_1g	782	741	0.00
10	B_1u	3239	3069	1.46
11	B_1u	1543	1462	94.03
12	B_1u	1136	1077	83.18
13	B_1u	1027	973	53.23
14	B_1u	558	529	22.36
15	B_2g	797	755	0.00
16	B_2g	281	266	0.00
17	B_2g	1339i	1269i	0.00
18	B_2u	3253	3082	2.74
19	B_2u	1446	1370	5.45
20	B_2u	1252	1186	0.59
21	B_2u	1141	1081	3.92
22	B_2u	221	209	0.96
23	B_3g	3240	3070	0.00
24	B_3g	1649	1562	0.00
25	B_3g	1341	1271	0.00
26	B_3g	644	611	0.00
27	B_3g	356	337	0.00
28	B_3u	722	684	64.33
29	B_3u	356	338	6.23
30	B_3u	92	87	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
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		2.7611	1.3888	1.3888	2.4019	2.4019	1.7509	4.5120	2.1457	2.1457	3.3845	3.3845
C2	2.7611		2.4019	2.4019	1.3888	1.3888	4.5120	1.7509	3.3845	3.3845	2.1457	2.1457
C3	1.3888	2.4019		2.4161	2.7878	1.3908	2.7191	4.0130	1.0806	3.3932	3.8685	2.1491
C4	1.3888	2.4019	2.4161		1.3908	2.7878	2.7191	4.0130	3.3932	1.0806	2.1491	3.8685
C5	2.4019	1.3888	2.7878	1.3908		2.4161	4.0130	2.7191	3.8685	2.1491	1.0806	3.3932
C6	2.4019	1.3888	1.3908	2.7878	2.4161		4.0130	2.7191	2.1491	3.8685	3.3932	1.0806
Cl7	1.7509	4.5120	2.7191	2.7191	4.0130	4.0130		6.2629	2.8565	2.8565	4.8682	4.8682
Cl8	4.5120	1.7509	4.0130	4.0130	2.7191	2.7191	6.2629		4.8682	4.8682	2.8565	2.8565
H9	2.1457	3.3845	1.0806	3.3932	3.8685	2.1491	2.8565	4.8682		4.2822	4.9491	2.4812
H10	2.1457	3.3845	3.3932	1.0806	2.1491	3.8685	2.8565	4.8682	4.2822		2.4812	4.9491
H11	3.3845	2.1457	3.8685	2.1491	1.0806	3.3932	4.8682	2.8565	4.9491	2.4812		4.2822
H12	3.3845	2.1457	2.1491	3.8685	3.3932	1.0806	4.8682	2.8565	2.4812	4.9491	4.2822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.559	C1	C3	H9	120.142
C1	C4	C5	119.559	C1	C4	H10	120.142
C2	C5	C4	119.559	C2	C5	H11	120.142
C2	C6	C3	119.559	C2	C6	H12	120.142
C3	C1	C4	120.882	C3	C1	Cl7	119.559
C3	C6	H12	120.299	C4	C1	Cl7	119.559
C4	C5	H11	120.299	C5	C2	C6	120.882
C5	C2	Cl8	119.559	C5	C4	H10	120.299
C6	C2	Cl8	119.559	C6	C3	H9	120.299

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/TZVP

States and conformations

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