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	hartrees
Energy at 0K	-1149.650147
Energy at 298.15K	-1149.654330
HF Energy	-1148.558998
Nuclear repulsion energy	446.175523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3114	0.00
2	A_g	1674	1601	0.00
3	A_g	1198	1146	0.00
4	A_g	1147	1097	0.00
5	A_g	767	734	0.00
6	A_g	334	319	0.00
7	A_u	970	928	0.00
8	A_u	414	396	0.00
9	B_1g	843	806	0.00
10	B_1u	3238	3098	1.45
11	B_1u	1534	1467	93.89
12	B_1u	1138	1089	81.68
13	B_1u	1031	986	39.52
14	B_1u	564	539	22.12
15	B_2g	936	895	0.00
16	B_2g	637	610	0.00
17	B_2g	300	287	0.00
18	B_2u	3254	3113	2.12
19	B_2u	1441	1379	5.40
20	B_2u	1289	1234	0.01
21	B_2u	1125	1076	5.53
22	B_2u	221	211	0.95
23	B_3g	3239	3099	0.00
24	B_3g	1656	1584	0.00
25	B_3g	1315	1258	0.00
26	B_3g	639	612	0.00
27	B_3g	354	339	0.00
28	B_3u	833	797	47.92
29	B_3u	489	468	15.14
30	B_3u	103	99	0.43

Atom	y (Å)	z (Å)
C1	0.000	1.395
C2	0.000	-1.395
C3	1.219	0.701
C4	-1.219	0.701
C5	-1.219	-0.701
C6	1.219	-0.701
Cl7	0.000	3.143
Cl8	0.000	-3.143
H9	2.163	1.254
H10	-2.163	1.254
H11	-2.163	-1.254
H12	2.163	-1.254

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7891	1.4021	1.4021	2.4245	2.4245	1.7489	4.5379	2.1673	2.1673	3.4191	3.4191
C2	2.7891		2.4245	2.4245	1.4021	1.4021	4.5379	1.7489	3.4191	3.4191	2.1673	2.1673
C3	1.4021	2.4245		2.4376	2.8123	1.4026	2.7293	4.0332	1.0937	3.4263	3.9060	2.1709
C4	1.4021	2.4245	2.4376		1.4026	2.8123	2.7293	4.0332	3.4263	1.0937	2.1709	3.9060
C5	2.4245	1.4021	2.8123	1.4026		2.4376	4.0332	2.7293	3.9060	2.1709	1.0937	3.4263
C6	2.4245	1.4021	1.4026	2.8123	2.4376		4.0332	2.7293	2.1709	3.9060	3.4263	1.0937
Cl7	1.7489	4.5379	2.7293	2.7293	4.0332	4.0332		6.2868	2.8721	2.8721	4.9001	4.9001
Cl8	4.5379	1.7489	4.0332	4.0332	2.7293	2.7293	6.2868		4.9001	4.9001	2.8721	2.8721
H9	2.1673	3.4191	1.0937	3.4263	3.9060	2.1709	2.8721	4.9001		4.3255	4.9996	2.5072
H10	2.1673	3.4191	3.4263	1.0937	2.1709	3.9060	2.8721	4.9001	4.3255		2.5072	4.9996
H11	3.4191	2.1673	3.9060	2.1709	1.0937	3.4263	4.9001	2.8721	4.9996	2.5072		4.3255
H12	3.4191	2.1673	2.1709	3.9060	3.4263	1.0937	4.9001	2.8721	2.5072	4.9996	4.3255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.630	C1	C3	H9	120.039
C1	C4	C5	119.630	C1	C4	H10	120.039
C2	C5	C4	119.630	C2	C5	H11	120.039
C2	C6	C3	119.630	C2	C6	H12	120.039
C3	C1	C4	120.739	C3	C1	Cl7	119.630
C3	C6	H12	120.331	C4	C1	Cl7	119.630
C4	C5	H11	120.331	C5	C2	C6	120.739
C5	C2	Cl8	119.630	C5	C4	H10	120.331
C6	C2	Cl8	119.630	C6	C3	H9	120.331

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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