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	hartrees
Energy at 0K	-1150.874400
Energy at 298.15K	-1150.878540
HF Energy	-1150.527153
Nuclear repulsion energy	448.110885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3262	0.00
2	A_g	1646	1646	0.00
3	A_g	1212	1212	0.00
4	A_g	1124	1124	0.00
5	A_g	764	764	0.00
6	A_g	332	332	0.00
7	A_u	949	949	0.00
8	A_u	417	417	0.00
9	B_1g	828	828	0.00
10	B_1u	3247	3247	1.36
11	B_1u	1530	1530	100.34
12	B_1u	1124	1124	102.16
13	B_1u	1029	1029	57.56
14	B_1u	553	553	32.49
15	B_2g	925	925	0.00
16	B_2g	648	648	0.00
17	B_2g	297	297	0.00
18	B_2u	3261	3261	2.04
19	B_2u	1443	1443	5.63
20	B_2u	1355	1355	0.01
21	B_2u	1138	1138	4.29
22	B_2u	223	223	1.12
23	B_3g	3249	3249	0.00
24	B_3g	1636	1636	0.00
25	B_3g	1330	1330	0.00
26	B_3g	642	642	0.00
27	B_3g	358	358	0.00
28	B_3u	820	820	52.29
29	B_3u	489	489	12.00
30	B_3u	103	103	0.70

Atom	y (Å)	z (Å)
C1	0.000	1.384
C2	0.000	-1.384
C3	1.213	0.697
C4	-1.213	0.697
C5	-1.213	-0.697
C6	1.213	-0.697
Cl7	0.000	3.133
Cl8	0.000	-3.133
H9	2.147	1.244
H10	-2.147	1.244
H11	-2.147	-1.244
H12	2.147	-1.244

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7677	1.3940	1.3940	2.4086	2.4086	1.7487	4.5164	2.1514	2.1514	3.3930	3.3930
C2	2.7677		2.4086	2.4086	1.3940	1.3940	4.5164	1.7487	3.3930	3.3930	2.1514	2.1514
C3	1.3940	2.4086		2.4261	2.7981	1.3940	2.7210	4.0171	1.0820	3.4040	3.8801	2.1536
C4	1.3940	2.4086	2.4261		1.3940	2.7981	2.7210	4.0171	3.4040	1.0820	2.1536	3.8801
C5	2.4086	1.3940	2.7981	1.3940		2.4261	4.0171	2.7210	3.8801	2.1536	1.0820	3.4040
C6	2.4086	1.3940	1.3940	2.7981	2.4261		4.0171	2.7210	2.1536	3.8801	3.4040	1.0820
Cl7	1.7487	4.5164	2.7210	2.7210	4.0171	4.0171		6.2652	2.8595	2.8595	4.8745	4.8745
Cl8	4.5164	1.7487	4.0171	4.0171	2.7210	2.7210	6.2652		4.8745	4.8745	2.8595	2.8595
H9	2.1514	3.3930	1.0820	3.4040	3.8801	2.1536	2.8595	4.8745		4.2936	4.9620	2.4874
H10	2.1514	3.3930	3.4040	1.0820	2.1536	3.8801	2.8595	4.8745	4.2936		2.4874	4.9620
H11	3.3930	2.1514	3.8801	2.1536	1.0820	3.4040	4.8745	2.8595	4.9620	2.4874		4.2936
H12	3.3930	2.1514	2.1536	3.8801	3.4040	1.0820	4.8745	2.8595	2.4874	4.9620	4.2936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.519	C1	C3	H9	120.132
C1	C4	C5	119.519	C1	C4	H10	120.132
C2	C5	C4	119.519	C2	C5	H11	120.132
C2	C6	C3	119.519	C2	C6	H12	120.132
C3	C1	C4	120.962	C3	C1	Cl7	119.519
C3	C6	H12	120.349	C4	C1	Cl7	119.519
C4	C5	H11	120.349	C5	C2	C6	120.962
C5	C2	Cl8	119.519	C5	C4	H10	120.349
C6	C2	Cl8	119.519	C6	C3	H9	120.349

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

using model chemistry: B2PLYP/6-31G**

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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Number	Element	Mulliken
1	C	-0.111
2	C	-0.111
3	C	-0.078
4	C	-0.078
5	C	-0.078
6	C	-0.078
7	Cl	-0.003
8	Cl	-0.003
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136

<r²>	465.774
(<r²>)^1/2	21.582

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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