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	hartrees
Energy at 0K	-1151.048768
Energy at 298.15K
HF Energy	-1150.638794
Nuclear repulsion energy	448.478617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3240	0.00
2	A_g	1624	1624	0.00
3	A_g	1208	1208	0.00
4	A_g	1112	1112	0.00
5	A_g	762	762	0.00
6	A_g	331	331	0.00
7	A_u	859	859	0.00
8	A_u	376	376	0.00
9	B_1g	801	801	0.00
10	B_1u	3225	3225	0.80
11	B_1u	1519	1519	104.97
12	B_1u	1113	1113	101.57
13	B_1u	1029	1029	56.94
14	B_1u	547	547	32.86
15	B_2g	832	832	0.00
16	B_2g	291	291	0.00
17	B_2g	733i	733i	0.00
18	B_2u	3238	3238	1.03
19	B_2u	1429	1429	5.55
20	B_2u	1331	1331	0.08
21	B_2u	1133	1133	5.96
22	B_2u	220	220	0.93
23	B_3g	3226	3226	0.00
24	B_3g	1619	1619	0.00
25	B_3g	1330	1330	0.00
26	B_3g	643	643	0.00
27	B_3g	356	356	0.00
28	B_3u	770	770	59.60
29	B_3u	439	439	13.75
30	B_3u	98	98	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.209	0.695
C4	-1.209	0.695
C5	-1.209	-0.695
C6	1.209	-0.695
Cl7	0.000	3.134
Cl8	0.000	-3.134
H9	2.141	1.240
H10	-2.141	1.240
H11	-2.141	-1.240
H12	2.141	-1.240

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7579	1.3887	1.3887	2.4007	2.4007	1.7552	4.5131	2.1459	2.1459	3.3831	3.3831
C2	2.7579		2.4007	2.4007	1.3887	1.3887	4.5131	1.7552	3.3831	3.3831	2.1459	2.1459
C3	1.3887	2.4007		2.4175	2.7889	1.3904	2.7220	4.0156	1.0802	3.3942	3.8690	2.1484
C4	1.3887	2.4007	2.4175		1.3904	2.7889	2.7220	4.0156	3.3942	1.0802	2.1484	3.8690
C5	2.4007	1.3887	2.7889	1.3904		2.4175	4.0156	2.7220	3.8690	2.1484	1.0802	3.3942
C6	2.4007	1.3887	1.3904	2.7889	2.4175		4.0156	2.7220	2.1484	3.8690	3.3942	1.0802
Cl7	1.7552	4.5131	2.7220	2.7220	4.0156	4.0156		6.2683	2.8588	2.8588	4.8704	4.8704
Cl8	4.5131	1.7552	4.0156	4.0156	2.7220	2.7220	6.2683		4.8704	4.8704	2.8588	2.8588
H9	2.1459	3.3831	1.0802	3.3942	3.8690	2.1484	2.8588	4.8704		4.2828	4.9492	2.4804
H10	2.1459	3.3831	3.3942	1.0802	2.1484	3.8690	2.8588	4.8704	4.2828		2.4804	4.9492
H11	3.3831	2.1459	3.8690	2.1484	1.0802	3.3942	4.8704	2.8588	4.9492	2.4804		4.2828
H12	3.3831	2.1459	2.1484	3.8690	3.3942	1.0802	4.8704	2.8588	2.4804	4.9492	4.2828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.495	C1	C3	H9	120.204
C1	C4	C5	119.495	C1	C4	H10	120.204
C2	C5	C4	119.495	C2	C5	H11	120.204
C2	C6	C3	119.495	C2	C6	H12	120.204
C3	C1	C4	121.010	C3	C1	Cl7	119.495
C3	C6	H12	120.300	C4	C1	Cl7	119.495
C4	C5	H11	120.300	C5	C2	C6	121.010
C5	C2	Cl8	119.495	C5	C4	H10	120.300
C6	C2	Cl8	119.495	C6	C3	H9	120.300

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/TZVP

States and conformations

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