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	hartrees
Energy at 0K	-1150.273457
Energy at 298.15K	-1150.277600
HF Energy	-1148.632547
Nuclear repulsion energy	451.791966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3060	0.00
2	A_g	1627	1534	0.00
3	A_g	1197	1129	0.00
4	A_g	1136	1071	0.00
5	A_g	757	714	0.00
6	A_g	332	313	0.00
7	A_u	981	925	0.00
8	A_u	418	394	0.00
9	B_1g	839	791	0.00
10	B_1u	3223	3038	0.56
11	B_1u	1504	1418	97.65
12	B_1u	1118	1054	52.31
13	B_1u	797	751	102.52
14	B_1u	539	508	3.67
15	B_2g	952	897	0.00
16	B_2g	656	618	0.00
17	B_2g	305	288	0.00
18	B_2u	3244	3058	0.07
19	B_2u	1479	1395	0.75
20	B_2u	1409	1328	4.84
21	B_2u	1122	1058	6.28
22	B_2u	228	215	0.66
23	B_3g	3230	3045	0.00
24	B_3g	1612	1520	0.00
25	B_3g	1309	1234	0.00
26	B_3g	614	579	0.00
27	B_3g	360	340	0.00
28	B_3u	843	795	50.23
29	B_3u	495	467	17.20
30	B_3u	102	96	0.36

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
C3	1.207	0.694
C4	-1.207	0.694
C5	-1.207	-0.694
C6	1.207	-0.694
Cl7	0.000	3.101
Cl8	0.000	-3.101
H9	2.139	1.240
H10	-2.139	1.240
H11	-2.139	-1.240
H12	2.139	-1.240

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7628	1.3887	1.3887	2.4007	2.4007	1.7192	4.4820	2.1437	2.1437	3.3833	3.3833
C2	2.7628		2.4007	2.4007	1.3887	1.3887	4.4820	1.7192	3.3833	3.3833	2.1437	2.1437
C3	1.3887	2.4007		2.4132	2.7839	1.3880	2.6921	3.9818	1.0805	3.3898	3.8644	2.1470
C4	1.3887	2.4007	2.4132		1.3880	2.7839	2.6921	3.9818	3.3898	1.0805	2.1470	3.8644
C5	2.4007	1.3887	2.7839	1.3880		2.4132	3.9818	2.6921	3.8644	2.1470	1.0805	3.3898
C6	2.4007	1.3887	1.3880	2.7839	2.4132		3.9818	2.6921	2.1470	3.8644	3.3898	1.0805
Cl7	1.7192	4.4820	2.6921	2.6921	3.9818	3.9818		6.2012	2.8350	2.8350	4.8390	4.8390
Cl8	4.4820	1.7192	3.9818	3.9818	2.6921	2.6921	6.2012		4.8390	4.8390	2.8350	2.8350
H9	2.1437	3.3833	1.0805	3.3898	3.8644	2.1470	2.8350	4.8390		4.2780	4.9448	2.4800
H10	2.1437	3.3833	3.3898	1.0805	2.1470	3.8644	2.8350	4.8390	4.2780		2.4800	4.9448
H11	3.3833	2.1437	3.8644	2.1470	1.0805	3.3898	4.8390	2.8350	4.9448	2.4800		4.2780
H12	3.3833	2.1437	2.1470	3.8644	3.3898	1.0805	4.8390	2.8350	2.4800	4.9448	4.2780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.669	C1	C3	H9	119.979
C1	C4	C5	119.669	C1	C4	H10	119.979
C2	C5	C4	119.669	C2	C5	H11	119.979
C2	C6	C3	119.669	C2	C6	H12	119.979
C3	C1	C4	120.662	C3	C1	Cl7	119.669
C3	C6	H12	120.351	C4	C1	Cl7	119.669
C4	C5	H11	120.351	C5	C2	C6	120.662
C5	C2	Cl8	119.669	C5	C4	H10	120.351
C6	C2	Cl8	119.669	C6	C3	H9	120.351

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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