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	hartrees
Energy at 0K	-1150.864696
Energy at 298.15K	-1150.868594
HF Energy	-1150.864696
Nuclear repulsion energy	446.652368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3111	0.00
2	A_g	1571	1554	0.00
3	A_g	1164	1151	0.00
4	A_g	1080	1068	0.00
5	A_g	738	730	0.00
6	A_g	322	318	0.00
7	A_u	902	892	0.00
8	A_u	398	394	0.00
9	B_1g	787	779	0.00
10	B_1u	3132	3097	1.06
11	B_1u	1460	1443	114.12
12	B_1u	1070	1058	101.87
13	B_1u	997	986	59.07
14	B_1u	532	526	39.28
15	B_2g	865	856	0.00
16	B_2g	572	566	0.00
17	B_2g	280	277	0.00
18	B_2u	3145	3110	0.78
19	B_2u	1384	1369	4.65
20	B_2u	1323	1308	0.01
21	B_2u	1095	1083	8.47
22	B_2u	215	213	0.81
23	B_3g	3134	3098	0.00
24	B_3g	1570	1553	0.00
25	B_3g	1273	1259	0.00
26	B_3g	619	612	0.00
27	B_3g	346	342	0.00
28	B_3u	782	773	49.90
29	B_3u	465	460	20.06
30	B_3u	97	96	0.33

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.215	0.698
C4	-1.215	0.698
C5	-1.215	-0.698
C6	1.215	-0.698
Cl7	0.000	3.144
Cl8	0.000	-3.144
H9	2.156	1.248
H10	-2.156	1.248
H11	-2.156	-1.248
H12	2.156	-1.248

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7710	1.3960	1.3960	2.4121	2.4121	1.7587	4.5297	2.1606	2.1606	3.4038	3.4038
C2	2.7710		2.4121	2.4121	1.3960	1.3960	4.5297	1.7587	3.4038	3.4038	2.1606	2.1606
C3	1.3960	2.4121		2.4301	2.8028	1.3964	2.7312	4.0299	1.0901	3.4159	3.8929	2.1620
C4	1.3960	2.4121	2.4301		1.3964	2.8028	2.7312	4.0299	3.4159	1.0901	2.1620	3.8929
C5	2.4121	1.3960	2.8028	1.3964		2.4301	4.0299	2.7312	3.8929	2.1620	1.0901	3.4159
C6	2.4121	1.3960	1.3964	2.8028	2.4301		4.0299	2.7312	2.1620	3.8929	3.4159	1.0901
Cl7	1.7587	4.5297	2.7312	2.7312	4.0299	4.0299		6.2884	2.8713	2.8713	4.8932	4.8932
Cl8	4.5297	1.7587	4.0299	4.0299	2.7312	2.7312	6.2884		4.8932	4.8932	2.8713	2.8713
H9	2.1606	3.4038	1.0901	3.4159	3.8929	2.1620	2.8713	4.8932		4.3125	4.9830	2.4965
H10	2.1606	3.4038	3.4159	1.0901	2.1620	3.8929	2.8713	4.8932	4.3125		2.4965	4.9830
H11	3.4038	2.1606	3.8929	2.1620	1.0901	3.4159	4.8932	2.8713	4.9830	2.4965		4.3125
H12	3.4038	2.1606	2.1620	3.8929	3.4159	1.0901	4.8932	2.8713	2.4965	4.9830	4.3125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.494	C1	C3	H9	120.203
C1	C4	C5	119.494	C1	C4	H10	120.203
C2	C5	C4	119.494	C2	C5	H11	120.203
C2	C6	C3	119.494	C2	C6	H12	120.203
C3	C1	C4	121.012	C3	C1	Cl7	119.494
C3	C6	H12	120.303	C4	C1	Cl7	119.494
C4	C5	H11	120.303	C5	C2	C6	121.012
C5	C2	Cl8	119.494	C5	C4	H10	120.303
C6	C2	Cl8	119.494	C6	C3	H9	120.303

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

using model chemistry: PBEPBE/TZVP

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	-0.104
2	C	-0.104
3	C	-0.044
4	C	-0.044
5	C	-0.044
6	C	-0.044
7	Cl	-0.073
8	Cl	-0.073
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132

<r²>	468.790
(<r²>)^1/2	21.652

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

using model chemistry: PBEPBE/TZVP

States and conformations

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