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	hartrees
Energy at 0K	-1151.597684
Energy at 298.15K	-1151.601846
HF Energy	-1151.597684
Nuclear repulsion energy	449.826321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3202	0.00
2	A_g	1608	1608	0.00
3	A_g	1194	1194	0.00
4	A_g	1102	1102	0.00
5	A_g	746	746	0.00
6	A_g	327	327	0.00
7	A_u	985	985	0.00
8	A_u	414	414	0.00
9	B_1g	834	834	0.00
10	B_1u	3185	3185	2.20
11	B_1u	1504	1504	95.17
12	B_1u	1095	1095	81.76
13	B_1u	964	964	82.08
14	B_1u	545	545	31.81
15	B_2g	965	965	0.00
16	B_2g	703	703	0.00
17	B_2g	298	298	0.00
18	B_2u	3201	3201	2.45
19	B_2u	1418	1418	6.24
20	B_2u	1320	1320	0.13
21	B_2u	1118	1118	5.98
22	B_2u	220	220	0.94
23	B_3g	3188	3188	0.00
24	B_3g	1603	1603	0.00
25	B_3g	1318	1318	0.00
26	B_3g	627	627	0.00
27	B_3g	348	348	0.00
28	B_3u	843	843	49.99
29	B_3u	496	496	16.58
30	B_3u	103	103	0.48

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
C3	1.210	0.695
C4	-1.210	0.695
C5	-1.210	-0.695
C6	1.210	-0.695
Cl7	0.000	3.118
Cl8	0.000	-3.118
H9	2.143	1.241
H10	-2.143	1.241
H11	-2.143	-1.241
H12	2.143	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7610	1.3902	1.3902	2.4023	2.4023	1.7378	4.4988	2.1477	2.1477	3.3865	3.3865
C2	2.7610		2.4023	2.4023	1.3902	1.3902	4.4988	1.7378	3.3865	3.3865	2.1477	2.1477
C3	1.3902	2.4023		2.4191	2.7901	1.3903	2.7082	4.0006	1.0818	3.3970	3.8719	2.1499
C4	1.3902	2.4023	2.4191		1.3903	2.7901	2.7082	4.0006	3.3970	1.0818	2.1499	3.8719
C5	2.4023	1.3902	2.7901	1.3903		2.4191	4.0006	2.7082	3.8719	2.1499	1.0818	3.3970
C6	2.4023	1.3902	1.3903	2.7901	2.4191		4.0006	2.7082	2.1499	3.8719	3.3970	1.0818
Cl7	1.7378	4.4988	2.7082	2.7082	4.0006	4.0006		6.2365	2.8488	2.8488	4.8581	4.8581
Cl8	4.4988	1.7378	4.0006	4.0006	2.7082	2.7082	6.2365		4.8581	4.8581	2.8488	2.8488
H9	2.1477	3.3865	1.0818	3.3970	3.8719	2.1499	2.8488	4.8581		4.2865	4.9537	2.4830
H10	2.1477	3.3865	3.3970	1.0818	2.1499	3.8719	2.8488	4.8581	4.2865		2.4830	4.9537
H11	3.3865	2.1477	3.8719	2.1499	1.0818	3.3970	4.8581	2.8488	4.9537	2.4830		4.2865
H12	3.3865	2.1477	2.1499	3.8719	3.3970	1.0818	4.8581	2.8488	2.4830	4.9537	4.2865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.538	C1	C3	H9	120.128
C1	C4	C5	119.538	C1	C4	H10	120.128
C2	C5	C4	119.538	C2	C5	H11	120.128
C2	C6	C3	119.538	C2	C6	H12	120.128
C3	C1	C4	120.925	C3	C1	Cl7	119.538
C3	C6	H12	120.335	C4	C1	Cl7	119.538
C4	C5	H11	120.335	C5	C2	C6	120.925
C5	C2	Cl8	119.538	C5	C4	H10	120.335
C6	C2	Cl8	119.538	C6	C3	H9	120.335

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	1.362
2	C	1.362
3	C	-0.678
4	C	-0.678
5	C	-0.678
6	C	-0.678
7	Cl	-0.168
8	Cl	-0.168
9	H	0.080
10	H	0.080
11	H	0.080
12	H	0.080

<r²>	462.375
(<r²>)^1/2	21.503

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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