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	hartrees
Energy at 0K	-1151.335725
Energy at 298.15K	-1151.339752
HF Energy	-1151.335725
Nuclear repulsion energy	447.385856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3167	3167	0.00
2	A_g	1572	1572	0.00
3	A_g	1172	1172	0.00
4	A_g	1082	1082	0.00
5	A_g	736	736	0.00
6	A_g	323	323	0.00
7	A_u	918	918	0.00
8	A_u	406	406	0.00
9	B_1g	804	804	0.00
10	B_1u	3152	3152	3.04
11	B_1u	1467	1467	97.80
12	B_1u	1074	1074	104.16
13	B_1u	1001	1001	61.91
14	B_1u	533	533	40.75
15	B_2g	927	927	0.00
16	B_2g	689	689	0.00
17	B_2g	288	288	0.00
18	B_2u	3166	3166	4.83
19	B_2u	1389	1389	5.44
20	B_2u	1321	1321	0.00
21	B_2u	1101	1101	5.65
22	B_2u	218	218	1.07
23	B_3g	3153	3153	0.00
24	B_3g	1573	1573	0.00
25	B_3g	1282	1282	0.00
26	B_3g	624	624	0.00
27	B_3g	351	351	0.00
28	B_3u	810	810	42.83
29	B_3u	483	483	10.67
30	B_3u	98	98	0.68

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.218	0.698
C4	-1.218	0.698
C5	-1.218	-0.698
C6	1.218	-0.698
Cl7	0.000	3.135
Cl8	0.000	-3.135
H9	2.154	1.249
H10	-2.154	1.249
H11	-2.154	-1.249
H12	2.154	-1.249

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7700	1.3978	1.3978	2.4131	2.4131	1.7495	4.5196	2.1585	2.1585	3.4031	3.4031
C2	2.7700		2.4131	2.4131	1.3978	1.3978	4.5196	1.7495	3.4031	3.4031	2.1585	2.1585
C3	1.3978	2.4131		2.4351	2.8073	1.3969	2.7234	4.0217	1.0868	3.4165	3.8940	2.1614
C4	1.3978	2.4131	2.4351		1.3969	2.8073	2.7234	4.0217	3.4165	1.0868	2.1614	3.8940
C5	2.4131	1.3978	2.8073	1.3969		2.4351	4.0217	2.7234	3.8940	2.1614	1.0868	3.4165
C6	2.4131	1.3978	1.3969	2.8073	2.4351		4.0217	2.7234	2.1614	3.8940	3.4165	1.0868
Cl7	1.7495	4.5196	2.7234	2.7234	4.0217	4.0217		6.2691	2.8626	2.8626	4.8847	4.8847
Cl8	4.5196	1.7495	4.0217	4.0217	2.7234	2.7234	6.2691		4.8847	4.8847	2.8626	2.8626
H9	2.1585	3.4031	1.0868	3.4165	3.8940	2.1614	2.8626	4.8847		4.3085	4.9808	2.4989
H10	2.1585	3.4031	3.4165	1.0868	2.1614	3.8940	2.8626	4.8847	4.3085		2.4989	4.9808
H11	3.4031	2.1585	3.8940	2.1614	1.0868	3.4165	4.8847	2.8626	4.9808	2.4989		4.3085
H12	3.4031	2.1585	2.1614	3.8940	3.4165	1.0868	4.8847	2.8626	2.4989	4.9808	4.3085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.418	C1	C3	H9	120.116
C1	C4	C5	119.418	C1	C4	H10	120.116
C2	C5	C4	119.418	C2	C5	H11	120.116
C2	C6	C3	119.418	C2	C6	H12	120.116
C3	C1	C4	121.163	C3	C1	Cl7	119.418
C3	C6	H12	120.465	C4	C1	Cl7	119.418
C4	C5	H11	120.465	C5	C2	C6	121.163
C5	C2	Cl8	119.418	C5	C4	H10	120.465
C6	C2	Cl8	119.418	C6	C3	H9	120.465

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

using model chemistry: B97D3/6-31G(2df,p)

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	0.190
2	C	0.190
3	C	-0.145
4	C	-0.145
5	C	-0.145
6	C	-0.145
7	Cl	-0.163
8	Cl	-0.163
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131

<r²>	466.188
(<r²>)^1/2	21.591

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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