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	hartrees
Energy at 0K	-1150.902085
Energy at 298.15K	-1150.906083
HF Energy	-1150.535153
Nuclear repulsion energy	447.935872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3098	0.00
2	A_g	1638	1558	0.00
3	A_g	1211	1151	0.00
4	A_g	1118	1063	0.00
5	A_g	762	725	0.00
6	A_g	332	316	0.00
7	A_u	954	907	0.00
8	A_u	411	391	0.00
9	B_1g	824	783	0.00
10	B_1u	3243	3084	1.43
11	B_1u	1524	1449	103.94
12	B_1u	1122	1067	106.38
13	B_1u	1029	979	56.83
14	B_1u	552	525	33.14
15	B_2g	913	869	0.00
16	B_2g	501	476	0.00
17	B_2g	283	269	0.00
18	B_2u	3256	3097	1.87
19	B_2u	1437	1366	5.44
20	B_2u	1352	1286	0.01
21	B_2u	1136	1080	5.10
22	B_2u	222	211	0.82
23	B_3g	3244	3085	0.00
24	B_3g	1629	1549	0.00
25	B_3g	1328	1263	0.00
26	B_3g	641	610	0.00
27	B_3g	358	340	0.00
28	B_3u	814	775	63.44
29	B_3u	464	442	17.74
30	B_3u	100	95	0.38

Atom	y (Å)	z (Å)
C1	0.000	1.386
C2	0.000	-1.386
C3	1.213	0.698
C4	-1.213	0.698
C5	-1.213	-0.698
C6	1.213	-0.698
Cl7	0.000	3.134
Cl8	0.000	-3.134
H9	2.148	1.243
H10	-2.148	1.243
H11	-2.148	-1.243
H12	2.148	-1.243

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7715	1.3948	1.3948	2.4111	2.4111	1.7480	4.5195	2.1527	2.1527	3.3949	3.3949
C2	2.7715		2.4111	2.4111	1.3948	1.3948	4.5195	1.7480	3.3949	3.3949	2.1527	2.1527
C3	1.3948	2.4111		2.4267	2.7994	1.3955	2.7215	4.0190	1.0822	3.4053	3.8815	2.1544
C4	1.3948	2.4111	2.4267		1.3955	2.7994	2.7215	4.0190	3.4053	1.0822	2.1544	3.8815
C5	2.4111	1.3948	2.7994	1.3955		2.4267	4.0190	2.7215	3.8815	2.1544	1.0822	3.4053
C6	2.4111	1.3948	1.3955	2.7994	2.4267		4.0190	2.7215	2.1544	3.8815	3.4053	1.0822
Cl7	1.7480	4.5195	2.7215	2.7215	4.0190	4.0190		6.2675	2.8614	2.8614	4.8757	4.8757
Cl8	4.5195	1.7480	4.0190	4.0190	2.7215	2.7215	6.2675		4.8757	4.8757	2.8614	2.8614
H9	2.1527	3.3949	1.0822	3.4053	3.8815	2.1544	2.8614	4.8757		4.2959	4.9637	2.4866
H10	2.1527	3.3949	3.4053	1.0822	2.1544	3.8815	2.8614	4.8757	4.2959		2.4866	4.9637
H11	3.3949	2.1527	3.8815	2.1544	1.0822	3.4053	4.8757	2.8614	4.9637	2.4866		4.2959
H12	3.3949	2.1527	2.1544	3.8815	3.4053	1.0822	4.8757	2.8614	2.4866	4.9637	4.2959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.553	C1	C3	H9	120.173
C1	C4	C5	119.553	C1	C4	H10	120.173
C2	C5	C4	119.553	C2	C5	H11	120.173
C2	C6	C3	119.553	C2	C6	H12	120.173
C3	C1	C4	120.894	C3	C1	Cl7	119.553
C3	C6	H12	120.274	C4	C1	Cl7	119.553
C4	C5	H11	120.274	C5	C2	C6	120.894
C5	C2	Cl8	119.553	C5	C4	H10	120.274
C6	C2	Cl8	119.553	C6	C3	H9	120.274

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31+G**

States and conformations

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