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	hartrees
Energy at 0K	-1150.851110
Energy at 298.15K	-1150.855112
HF Energy	-1150.851110
Nuclear repulsion energy	446.751858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3118	0.00
2	A_g	1575	1560	0.00
3	A_g	1159	1148	0.00
4	A_g	1081	1071	0.00
5	A_g	736	729	0.00
6	A_g	322	319	0.00
7	A_u	927	918	0.00
8	A_u	405	402	0.00
9	B_1g	787	780	0.00
10	B_1u	3132	3103	1.45
11	B_1u	1456	1443	114.53
12	B_1u	1070	1060	107.49
13	B_1u	991	982	67.62
14	B_1u	533	529	40.68
15	B_2g	913	904	0.00
16	B_2g	678	672	0.00
17	B_2g	285	282	0.00
18	B_2u	3145	3116	1.49
19	B_2u	1384	1371	5.38
20	B_2u	1326	1314	0.00
21	B_2u	1092	1082	6.09
22	B_2u	217	215	0.50
23	B_3g	3133	3104	0.00
24	B_3g	1574	1559	0.00
25	B_3g	1268	1256	0.00
26	B_3g	617	612	0.00
27	B_3g	348	344	0.00
28	B_3u	791	784	49.64
29	B_3u	477	472	27.21
30	B_3u	98	97	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.387
C2	0.000	-1.387
C3	1.217	0.699
C4	-1.217	0.699
C5	-1.217	-0.699
C6	1.217	-0.699
Cl7	0.000	3.141
Cl8	0.000	-3.141
H9	2.158	1.250
H10	-2.158	1.250
H11	-2.158	-1.250
H12	2.158	-1.250

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7738	1.3978	1.3978	2.4147	2.4147	1.7542	4.5280	2.1621	2.1621	3.4073	3.4073
C2	2.7738		2.4147	2.4147	1.3978	1.3978	4.5280	1.7542	3.4073	3.4073	2.1621	2.1621
C3	1.3978	2.4147		2.4334	2.8062	1.3976	2.7286	4.0281	1.0906	3.4192	3.8968	2.1642
C4	1.3978	2.4147	2.4334		1.3976	2.8062	2.7286	4.0281	3.4192	1.0906	2.1642	3.8968
C5	2.4147	1.3978	2.8062	1.3976		2.4334	4.0281	2.7286	3.8968	2.1642	1.0906	3.4192
C6	2.4147	1.3978	1.3976	2.8062	2.4334		4.0281	2.7286	2.1642	3.8968	3.4192	1.0906
Cl7	1.7542	4.5280	2.7286	2.7286	4.0281	4.0281		6.2822	2.8691	2.8691	4.8927	4.8927
Cl8	4.5280	1.7542	4.0281	4.0281	2.7286	2.7286	6.2822		4.8927	4.8927	2.8691	2.8691
H9	2.1621	3.4073	1.0906	3.4192	3.8968	2.1642	2.8691	4.8927		4.3155	4.9874	2.5002
H10	2.1621	3.4073	3.4192	1.0906	2.1642	3.8968	2.8691	4.8927	4.3155		2.5002	4.9874
H11	3.4073	2.1621	3.8968	2.1642	1.0906	3.4192	4.8927	2.8691	4.9874	2.5002		4.3155
H12	3.4073	2.1621	2.1642	3.8968	3.4192	1.0906	4.8927	2.8691	2.5002	4.9874	4.3155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.491	C1	C3	H9	120.147
C1	C4	C5	119.491	C1	C4	H10	120.147
C2	C5	C4	119.491	C2	C5	H11	120.147
C2	C6	C3	119.491	C2	C6	H12	120.147
C3	C1	C4	121.018	C3	C1	Cl7	119.491
C3	C6	H12	120.363	C4	C1	Cl7	119.491
C4	C5	H11	120.363	C5	C2	C6	121.018
C5	C2	Cl8	119.491	C5	C4	H10	120.363
C6	C2	Cl8	119.491	C6	C3	H9	120.363

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

using model chemistry: PBEPBE/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	-0.250
2	C	-0.250
3	C	0.022
4	C	0.022
5	C	0.022
6	C	0.022
7	Cl	-0.046
8	Cl	-0.046
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126

<r²>	468.578
(<r²>)^1/2	21.647

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

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

States and conformations

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