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	hartrees
Energy at 0K	-1151.566626
Energy at 298.15K	-1151.570776
HF Energy	-1151.566626
Nuclear repulsion energy	448.250465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3213	0.00
2	A_g	1613	1613	0.00
3	A_g	1195	1195	0.00
4	A_g	1100	1100	0.00
5	A_g	746	746	0.00
6	A_g	327	327	0.00
7	A_u	972	972	0.00
8	A_u	416	416	0.00
9	B_1g	825	825	0.00
10	B_1u	3198	3198	2.00
11	B_1u	1504	1504	104.70
12	B_1u	1097	1097	116.19
13	B_1u	1018	1018	72.63
14	B_1u	542	542	42.48
15	B_2g	953	953	0.00
16	B_2g	698	698	0.00
17	B_2g	294	294	0.00
18	B_2u	3212	3212	3.43
19	B_2u	1419	1419	5.98
20	B_2u	1328	1328	0.12
21	B_2u	1121	1121	4.63
22	B_2u	219	219	0.65
23	B_3g	3199	3199	0.00
24	B_3g	1613	1613	0.00
25	B_3g	1317	1317	0.00
26	B_3g	630	630	0.00
27	B_3g	349	349	0.00
28	B_3u	827	827	50.66
29	B_3u	492	492	27.49
30	B_3u	102	102	0.49

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.213	0.697
C4	-1.213	0.697
C5	-1.213	-0.697
C6	1.213	-0.697
Cl7	0.000	3.131
Cl8	0.000	-3.131
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		2.7605	1.3925	1.3925	2.4052	2.4052	1.7510	4.5115	2.1514	2.1514	3.3910	3.3910
C2	2.7605		2.4052	2.4052	1.3925	1.3925	4.5115	1.7510	3.3910	3.3910	2.1514	2.1514
C3	1.3925	2.4052		2.4262	2.7977	1.3932	2.7202	4.0155	1.0828	3.4045	3.8805	2.1540
C4	1.3925	2.4052	2.4262		1.3932	2.7977	2.7202	4.0155	3.4045	1.0828	2.1540	3.8805
C5	2.4052	1.3925	2.7977	1.3932		2.4262	4.0155	2.7202	3.8805	2.1540	1.0828	3.4045
C6	2.4052	1.3925	1.3932	2.7977	2.4262		4.0155	2.7202	2.1540	3.8805	3.4045	1.0828
Cl7	1.7510	4.5115	2.7202	2.7202	4.0155	4.0155		6.2626	2.8583	2.8583	4.8741	4.8741
Cl8	4.5115	1.7510	4.0155	4.0155	2.7202	2.7202	6.2626		4.8741	4.8741	2.8583	2.8583
H9	2.1514	3.3910	1.0828	3.4045	3.8805	2.1540	2.8583	4.8741		4.2941	4.9633	2.4889
H10	2.1514	3.3910	3.4045	1.0828	2.1540	3.8805	2.8583	4.8741	4.2941		2.4889	4.9633
H11	3.3910	2.1514	3.8805	2.1540	1.0828	3.4045	4.8741	2.8583	4.9633	2.4889		4.2941
H12	3.3910	2.1514	2.1540	3.8805	3.4045	1.0828	4.8741	2.8583	2.4889	4.9633	4.2941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.405	C1	C3	H9	120.199
C1	C4	C5	119.405	C1	C4	H10	120.199
C2	C5	C4	119.405	C2	C5	H11	120.199
C2	C6	C3	119.405	C2	C6	H12	120.199
C3	C1	C4	121.190	C3	C1	Cl7	119.405
C3	C6	H12	120.395	C4	C1	Cl7	119.405
C4	C5	H11	120.395	C5	C2	C6	121.190
C5	C2	Cl8	119.405	C5	C4	H10	120.395
C6	C2	Cl8	119.405	C6	C3	H9	120.395

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

using model chemistry: TPSSh/6-311G**

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	-0.237
2	C	-0.237
3	C	0.029
4	C	0.029
5	C	0.029
6	C	0.029
7	Cl	-0.068
8	Cl	-0.068
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123

<r²>	465.689
(<r²>)^1/2	21.580

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

using model chemistry: TPSSh/6-311G**

States and conformations

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