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	hartrees
Energy at 0K	-1147.707327
Energy at 298.15K	-1147.711411
HF Energy	-1147.707327
Nuclear repulsion energy	444.936901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3181	3117	0.00
2	A_g	1625	1592	0.00
3	A_g	1181	1157	0.00
4	A_g	1120	1098	0.00
5	A_g	747	731	0.00
6	A_g	324	317	0.00
7	A_u	960	940	0.00
8	A_u	423	414	0.00
9	B_1g	818	801	0.00
10	B_1u	3165	3101	0.11
11	B_1u	1493	1463	128.63
12	B_1u	1093	1071	72.18
13	B_1u	1011	990	83.08
14	B_1u	528	518	39.37
15	B_2g	959	939	0.00
16	B_2g	710	696	0.00
17	B_2g	293	287	0.00
18	B_2u	3179	3114	0.12
19	B_2u	1430	1401	2.76
20	B_2u	1411	1382	4.08
21	B_2u	1113	1090	9.40
22	B_2u	210	206	1.72
23	B_3g	3166	3102	0.00
24	B_3g	1640	1607	0.00
25	B_3g	1290	1264	0.00
26	B_3g	634	622	0.00
27	B_3g	340	333	0.00
28	B_3u	826	809	76.07
29	B_3u	491	481	23.60
30	B_3u	100	98	0.89

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.213	0.697
C4	-1.213	0.697
C5	-1.213	-0.697
C6	1.213	-0.697
Cl7	0.000	3.166
Cl8	0.000	-3.166
H9	2.154	1.254
H10	-2.154	1.254
H11	-2.154	-1.254
H12	2.154	-1.254

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7433	1.3885	1.3885	2.3981	2.3981	1.7945	4.5378	2.1569	2.1569	3.3962	3.3962
C2	2.7433		2.3981	2.3981	1.3885	1.3885	4.5378	1.7945	3.3962	3.3962	2.1569	2.1569
C3	1.3885	2.3981		2.4269	2.7986	1.3936	2.7514	4.0490	1.0932	3.4130	3.8916	2.1659
C4	1.3885	2.3981	2.4269		1.3936	2.7986	2.7514	4.0490	3.4130	1.0932	2.1659	3.8916
C5	2.3981	1.3885	2.7986	1.3936		2.4269	4.0490	2.7514	3.8916	2.1659	1.0932	3.4130
C6	2.3981	1.3885	1.3936	2.7986	2.4269		4.0490	2.7514	2.1659	3.8916	3.4130	1.0932
Cl7	1.7945	4.5378	2.7514	2.7514	4.0490	4.0490		6.3322	2.8798	2.8798	4.9172	4.9172
Cl8	4.5378	1.7945	4.0490	4.0490	2.7514	2.7514	6.3322		4.9172	4.9172	2.8798	2.8798
H9	2.1569	3.3962	1.0932	3.4130	3.8916	2.1659	2.8798	4.9172		4.3075	4.9848	2.5087
H10	2.1569	3.3962	3.4130	1.0932	2.1659	3.8916	2.8798	4.9172	4.3075		2.5087	4.9848
H11	3.3962	2.1569	3.8916	2.1659	1.0932	3.4130	4.9172	2.8798	4.9848	2.5087		4.3075
H12	3.3962	2.1569	2.1659	3.8916	3.4130	1.0932	4.9172	2.8798	2.5087	4.9848	4.3075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.081	C1	C3	H9	120.253
C1	C4	C5	119.081	C1	C4	H10	120.253
C2	C5	C4	119.081	C2	C5	H11	120.253
C2	C6	C3	119.081	C2	C6	H12	120.253
C3	C1	C4	121.838	C3	C1	Cl7	119.081
C3	C6	H12	120.666	C4	C1	Cl7	119.081
C4	C5	H11	120.666	C5	C2	C6	121.838
C5	C2	Cl8	119.081	C5	C4	H10	120.666
C6	C2	Cl8	119.081	C6	C3	H9	120.666

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

using model chemistry: LSDA/6-31G

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	-0.278
2	C	-0.278
3	C	-0.113
4	C	-0.113
5	C	-0.113
6	C	-0.113
7	Cl	0.118
8	Cl	0.118
9	H	0.193
10	H	0.193
11	H	0.193
12	H	0.193

<r²>	473.042
(<r²>)^1/2	21.750

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

using model chemistry: LSDA/6-31G

States and conformations

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