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	hartrees
Energy at 0K	-1143.500862
Energy at 298.15K	-1143.504997
HF Energy	-1142.842355
Nuclear repulsion energy	439.323297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3122	0.00
2	A_g	1604	1560	0.00
3	A_g	1243	1209	0.00
4	A_g	1102	1072	0.00
5	A_g	750	730	0.00
6	A_g	318	309	0.00
7	A_u	970	943	0.00
8	A_u	430	418	0.00
9	B_1g	852	828	0.00
10	B_1u	3194	3105	0.01
11	B_1u	1540	1497	67.83
12	B_1u	1120	1089	88.35
13	B_1u	1064	1035	50.57
14	B_1u	506	492	22.62
15	B_2g	943	916	0.00
16	B_2g	714	694	0.00
17	B_2g	300	292	0.00
18	B_2u	3208	3119	0.66
19	B_2u	1432	1392	8.08
20	B_2u	1210	1177	3.08
21	B_2u	1138	1107	1.50
22	B_2u	202	196	1.96
23	B_3g	3194	3105	0.00
24	B_3g	1607	1563	0.00
25	B_3g	1371	1333	0.00
26	B_3g	667	648	0.00
27	B_3g	334	325	0.00
28	B_3u	850	827	71.27
29	B_3u	503	489	25.76
30	B_3u	102	99	1.03

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.220	0.703
C4	-1.220	0.703
C5	-1.220	-0.703
C6	1.220	-0.703
Cl7	0.000	3.222
Cl8	0.000	-3.222
H9	2.155	1.257
H10	-2.155	1.257
H11	-2.155	-1.257
H12	2.155	-1.257

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7608	1.3954	1.3954	2.4142	2.4142	1.8421	4.6029	2.1588	2.1588	3.4058	3.4058
C2	2.7608		2.4142	2.4142	1.3954	1.3954	4.6029	1.8421	3.4058	3.4058	2.1588	2.1588
C3	1.3954	2.4142		2.4399	2.8159	1.4059	2.7993	4.1106	1.0870	3.4203	3.9028	2.1714
C4	1.3954	2.4142	2.4399		1.4059	2.8159	2.7993	4.1106	3.4203	1.0870	2.1714	3.9028
C5	2.4142	1.3954	2.8159	1.4059		2.4399	4.1106	2.7993	3.9028	2.1714	1.0870	3.4203
C6	2.4142	1.3954	1.4059	2.8159	2.4399		4.1106	2.7993	2.1714	3.9028	3.4203	1.0870
Cl7	1.8421	4.6029	2.7993	2.7993	4.1106	4.1106		6.4449	2.9171	2.9171	4.9707	4.9707
Cl8	4.6029	1.8421	4.1106	4.1106	2.7993	2.7993	6.4449		4.9707	4.9707	2.9171	2.9171
H9	2.1588	3.4058	1.0870	3.4203	3.9028	2.1714	2.9171	4.9707		4.3106	4.9898	2.5134
H10	2.1588	3.4058	3.4203	1.0870	2.1714	3.9028	2.9171	4.9707	4.3106		2.5134	4.9898
H11	3.4058	2.1588	3.9028	2.1714	1.0870	3.4203	4.9707	2.9171	4.9898	2.5134		4.3106
H12	3.4058	2.1588	2.1714	3.9028	3.4203	1.0870	4.9707	2.9171	2.5134	4.9898	4.3106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.045	C1	C3	H9	120.328
C1	C4	C5	119.045	C1	C4	H10	120.328
C2	C5	C4	119.045	C2	C5	H11	120.328
C2	C6	C3	119.045	C2	C6	H12	120.328
C3	C1	C4	121.911	C3	C1	Cl7	119.045
C3	C6	H12	120.627	C4	C1	Cl7	119.045
C4	C5	H11	120.627	C5	C2	C6	121.911
C5	C2	Cl8	119.045	C5	C4	H10	120.627
C6	C2	Cl8	119.045	C6	C3	H9	120.627

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)