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	hartrees
Energy at 0K	-1150.864710
Energy at 298.15K	-1150.868609
HF Energy	-1150.864710
Nuclear repulsion energy	446.653877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3110	0.00
2	A_g	1572	1554	0.00
3	A_g	1163	1150	0.00
4	A_g	1081	1069	0.00
5	A_g	739	731	0.00
6	A_g	322	318	0.00
7	A_u	902	892	0.00
8	A_u	399	394	0.00
9	B_1g	788	779	0.00
10	B_1u	3131	3096	1.07
11	B_1u	1460	1443	114.74
12	B_1u	1072	1059	102.79
13	B_1u	997	986	57.95
14	B_1u	533	527	38.96
15	B_2g	866	856	0.00
16	B_2g	572	566	0.00
17	B_2g	280	277	0.00
18	B_2u	3144	3108	0.78
19	B_2u	1384	1369	4.61
20	B_2u	1324	1309	0.01
21	B_2u	1095	1083	8.49
22	B_2u	215	212	0.81
23	B_3g	3133	3097	0.00
24	B_3g	1571	1553	0.00
25	B_3g	1272	1258	0.00
26	B_3g	620	613	0.00
27	B_3g	346	342	0.00
28	B_3u	782	773	49.90
29	B_3u	465	459	20.06
30	B_3u	97	95	0.33

Atom	y (Å)	z (Å)
C1	0.000	1.386
C2	0.000	-1.386
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		2.7711	1.3960	1.3960	2.4121	2.4121	1.7587	4.5298	2.1606	2.1606	3.4037	3.4037
C2	2.7711		2.4121	2.4121	1.3960	1.3960	4.5298	1.7587	3.4037	3.4037	2.1606	2.1606
C3	1.3960	2.4121		2.4301	2.8027	1.3964	2.7312	4.0299	1.0901	3.4158	3.8928	2.1619
C4	1.3960	2.4121	2.4301		1.3964	2.8027	2.7312	4.0299	3.4158	1.0901	2.1619	3.8928
C5	2.4121	1.3960	2.8027	1.3964		2.4301	4.0299	2.7312	3.8928	2.1619	1.0901	3.4158
C6	2.4121	1.3960	1.3964	2.8027	2.4301		4.0299	2.7312	2.1619	3.8928	3.4158	1.0901
Cl7	1.7587	4.5298	2.7312	2.7312	4.0299	4.0299		6.2885	2.8714	2.8714	4.8930	4.8930
Cl8	4.5298	1.7587	4.0299	4.0299	2.7312	2.7312	6.2885		4.8930	4.8930	2.8714	2.8714
H9	2.1606	3.4037	1.0901	3.4158	3.8928	2.1619	2.8714	4.8930		4.3125	4.9828	2.4962
H10	2.1606	3.4037	3.4158	1.0901	2.1619	3.8928	2.8714	4.8930	4.3125		2.4962	4.9828
H11	3.4037	2.1606	3.8928	2.1619	1.0901	3.4158	4.8930	2.8714	4.9828	2.4962		4.3125
H12	3.4037	2.1606	2.1619	3.8928	3.4158	1.0901	4.8930	2.8714	2.4962	4.9828	4.3125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.498	C1	C3	H9	120.206
C1	C4	C5	119.498	C1	C4	H10	120.206
C2	C5	C4	119.498	C2	C5	H11	120.206
C2	C6	C3	119.498	C2	C6	H12	120.206
C3	C1	C4	121.004	C3	C1	Cl7	119.498
C3	C6	H12	120.296	C4	C1	Cl7	119.498
C4	C5	H11	120.296	C5	C2	C6	121.004
C5	C2	Cl8	119.498	C5	C4	H10	120.296
C6	C2	Cl8	119.498	C6	C3	H9	120.296

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

using model chemistry: PBEPBEultrafine/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	-0.103
2	C	-0.103
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>	468.792
(<r²>)^1/2	21.652

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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