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	hartrees
Energy at 0K	-1143.896380
Energy at 298.15K	-1143.900551
HF Energy	-1143.057190
Nuclear repulsion energy	445.176903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3063	0.00
2	A_g	1609	1539	0.00
3	A_g	1243	1189	0.00
4	A_g	1106	1057	0.00
5	A_g	767	734	0.00
6	A_g	332	318	0.00
7	A_u	945	904	0.00
8	A_u	422	404	0.00
9	B_1g	835	799	0.00
10	B_1u	3184	3046	0.63
11	B_1u	1536	1469	71.98
12	B_1u	1131	1082	104.57
13	B_1u	1063	1016	17.80
14	B_1u	541	517	24.68
15	B_2g	913	874	0.00
16	B_2g	680	651	0.00
17	B_2g	301	288	0.00
18	B_2u	3199	3060	1.58
19	B_2u	1435	1372	8.69
20	B_2u	1189	1137	1.20
21	B_2u	1144	1094	1.99
22	B_2u	222	212	1.30
23	B_3g	3184	3046	0.00
24	B_3g	1589	1520	0.00
25	B_3g	1367	1308	0.00
26	B_3g	668	639	0.00
27	B_3g	361	346	0.00
28	B_3u	826	790	71.71
29	B_3u	492	471	21.00
30	B_3u	104	99	0.61

Atom	y (Å)	z (Å)
C1	0.000	1.393
C2	0.000	-1.393
C3	1.219	0.702
C4	-1.219	0.702
C5	-1.219	-0.702
C6	1.219	-0.702
Cl7	0.000	3.155
Cl8	0.000	-3.155
H9	2.157	1.253
H10	-2.157	1.253
H11	-2.157	-1.253
H12	2.157	-1.253

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7851	1.4011	1.4011	2.4237	2.4237	1.7627	4.5478	2.1619	2.1619	3.4135	3.4135
C2	2.7851		2.4237	2.4237	1.4011	1.4011	4.5478	1.7627	3.4135	3.4135	2.1619	2.1619
C3	1.4011	2.4237		2.4384	2.8139	1.4044	2.7394	4.0456	1.0878	3.4211	3.9017	2.1684
C4	1.4011	2.4237	2.4384		1.4044	2.8139	2.7394	4.0456	3.4211	1.0878	2.1684	3.9017
C5	2.4237	1.4011	2.8139	1.4044		2.4384	4.0456	2.7394	3.9017	2.1684	1.0878	3.4211
C6	2.4237	1.4011	1.4044	2.8139	2.4384		4.0456	2.7394	2.1684	3.9017	3.4211	1.0878
Cl7	1.7627	4.5478	2.7394	2.7394	4.0456	4.0456		6.3106	2.8764	2.8764	4.9076	4.9076
Cl8	4.5478	1.7627	4.0456	4.0456	2.7394	2.7394	6.3106		4.9076	4.9076	2.8764	2.8764
H9	2.1619	3.4135	1.0878	3.4211	3.9017	2.1684	2.8764	4.9076		4.3147	4.9894	2.5055
H10	2.1619	3.4135	3.4211	1.0878	2.1684	3.9017	2.8764	4.9076	4.3147		2.5055	4.9894
H11	3.4135	2.1619	3.9017	2.1684	1.0878	3.4211	4.9076	2.8764	4.9894	2.5055		4.3147
H12	3.4135	2.1619	2.1684	3.9017	3.4211	1.0878	4.9076	2.8764	2.5055	4.9894	4.3147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.520	C1	C3	H9	120.071
C1	C4	C5	119.520	C1	C4	H10	120.071
C2	C5	C4	119.520	C2	C5	H11	120.071
C2	C6	C3	119.520	C2	C6	H12	120.071
C3	C1	C4	120.960	C3	C1	Cl7	119.520
C3	C6	H12	120.408	C4	C1	Cl7	119.520
C4	C5	H11	120.408	C5	C2	C6	120.960
C5	C2	Cl8	119.520	C5	C4	H10	120.408
C6	C2	Cl8	119.520	C6	C3	H9	120.408

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

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

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