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	hartrees
Energy at 0K	-1150.843902
Energy at 298.15K	-1150.847867
HF Energy	-1150.843902
Nuclear repulsion energy	446.706439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3112	0.00
2	A_g	1580	1563	0.00
3	A_g	1166	1154	0.00
4	A_g	1082	1071	0.00
5	A_g	736	728	0.00
6	A_g	322	319	0.00
7	A_u	909	900	0.00
8	A_u	405	401	0.00
9	B_1g	782	774	0.00
10	B_1u	3129	3097	3.12
11	B_1u	1465	1450	113.31
12	B_1u	1073	1062	106.62
13	B_1u	994	983	69.70
14	B_1u	533	528	40.64
15	B_2g	904	895	0.00
16	B_2g	674	667	0.00
17	B_2g	284	281	0.00
18	B_2u	3143	3110	5.28
19	B_2u	1391	1376	5.64
20	B_2u	1327	1314	0.00
21	B_2u	1098	1086	5.88
22	B_2u	216	214	0.52
23	B_3g	3131	3098	0.00
24	B_3g	1576	1560	0.00
25	B_3g	1277	1263	0.00
26	B_3g	619	612	0.00
27	B_3g	348	344	0.00
28	B_3u	783	775	54.72
29	B_3u	474	469	26.55
30	B_3u	98	97	0.36

Atom	y (Å)	z (Å)
C1	0.000	1.388
C2	0.000	-1.388
C3	1.216	0.699
C4	-1.216	0.699
C5	-1.216	-0.699
C6	1.216	-0.699
Cl7	0.000	3.142
Cl8	0.000	-3.142
H9	2.159	1.250
H10	-2.159	1.250
H11	-2.159	-1.250
H12	2.159	-1.250

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7752	1.3979	1.3979	2.4151	2.4151	1.7539	4.5291	2.1634	2.1634	3.4083	3.4083
C2	2.7752		2.4151	2.4151	1.3979	1.3979	4.5291	1.7539	3.4083	3.4083	2.1634	2.1634
C3	1.3979	2.4151		2.4330	2.8058	1.3976	2.7288	4.0284	1.0917	3.4201	3.8975	2.1645
C4	1.3979	2.4151	2.4330		1.3976	2.8058	2.7288	4.0284	3.4201	1.0917	2.1645	3.8975
C5	2.4151	1.3979	2.8058	1.3976		2.4330	4.0284	2.7288	3.8975	2.1645	1.0917	3.4201
C6	2.4151	1.3979	1.3976	2.8058	2.4330		4.0284	2.7288	2.1645	3.8975	3.4201	1.0917
Cl7	1.7539	4.5291	2.7288	2.7288	4.0284	4.0284		6.2830	2.8706	2.8706	4.8932	4.8932
Cl8	4.5291	1.7539	4.0284	4.0284	2.7288	2.7288	6.2830		4.8932	4.8932	2.8706	2.8706
H9	2.1634	3.4083	1.0917	3.4201	3.8975	2.1645	2.8706	4.8932		4.3179	4.9891	2.4993
H10	2.1634	3.4083	3.4201	1.0917	2.1645	3.8975	2.8706	4.8932	4.3179		2.4993	4.9891
H11	3.4083	2.1634	3.8975	2.1645	1.0917	3.4201	4.8932	2.8706	4.9891	2.4993		4.3179
H12	3.4083	2.1634	2.1645	3.8975	3.4201	1.0917	4.8932	2.8706	2.4993	4.9891	4.3179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.519	C1	C3	H9	120.177
C1	C4	C5	119.519	C1	C4	H10	120.177
C2	C5	C4	119.519	C2	C5	H11	120.177
C2	C6	C3	119.519	C2	C6	H12	120.177
C3	C1	C4	120.962	C3	C1	Cl7	119.519
C3	C6	H12	120.305	C4	C1	Cl7	119.519
C4	C5	H11	120.305	C5	C2	C6	120.962
C5	C2	Cl8	119.519	C5	C4	H10	120.305
C6	C2	Cl8	119.519	C6	C3	H9	120.305

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	-0.178
2	C	-0.178
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	Cl	-0.052
8	Cl	-0.052
9	H	0.224
10	H	0.224
11	H	0.224
12	H	0.224

<r²>	468.683
(<r²>)^1/2	21.649

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)