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	hartrees
Energy at 0K	-1150.894560
Energy at 298.15K	-1150.898600
HF Energy	-1150.894560
Nuclear repulsion energy	447.831806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3142	3120	0.00
2	A_g	1571	1560	0.00
3	A_g	1158	1150	0.00
4	A_g	1082	1075	0.00
5	A_g	738	733	0.00
6	A_g	322	320	0.00
7	A_u	937	931	0.00
8	A_u	407	404	0.00
9	B_1g	797	792	0.00
10	B_1u	3127	3105	1.59
11	B_1u	1459	1449	105.04
12	B_1u	1072	1064	100.36
13	B_1u	998	992	48.82
14	B_1u	536	532	35.87
15	B_2g	928	922	0.00
16	B_2g	694	689	0.00
17	B_2g	289	287	0.00
18	B_2u	3140	3118	1.49
19	B_2u	1384	1375	5.43
20	B_2u	1322	1313	0.02
21	B_2u	1090	1082	7.98
22	B_2u	214	213	0.79
23	B_3g	3128	3107	0.00
24	B_3g	1570	1559	0.00
25	B_3g	1271	1262	0.00
26	B_3g	618	613	0.00
27	B_3g	342	340	0.00
28	B_3u	810	804	49.16
29	B_3u	479	476	16.74
30	B_3u	99	98	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.214	0.697
C4	-1.214	0.697
C5	-1.214	-0.697
C6	1.214	-0.697
Cl7	0.000	3.133
Cl8	0.000	-3.133
H9	2.154	1.248
H10	-2.154	1.248
H11	-2.154	-1.248
H12	2.154	-1.248

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7706	1.3954	1.3954	2.4108	2.4108	1.7475	4.5181	2.1579	2.1579	3.4021	3.4021
C2	2.7706		2.4108	2.4108	1.3954	1.3954	4.5181	1.7475	3.4021	3.4021	2.1579	2.1579
C3	1.3954	2.4108		2.4282	2.8003	1.3949	2.7212	4.0180	1.0891	3.4124	3.8894	2.1608
C4	1.3954	2.4108	2.4282		1.3949	2.8003	2.7212	4.0180	3.4124	1.0891	2.1608	3.8894
C5	2.4108	1.3954	2.8003	1.3949		2.4282	4.0180	2.7212	3.8894	2.1608	1.0891	3.4124
C6	2.4108	1.3954	1.3949	2.8003	2.4282		4.0180	2.7212	2.1608	3.8894	3.4124	1.0891
Cl7	1.7475	4.5181	2.7212	2.7212	4.0180	4.0180		6.2655	2.8615	2.8615	4.8819	4.8819
Cl8	4.5181	1.7475	4.0180	4.0180	2.7212	2.7212	6.2655		4.8819	4.8819	2.8615	2.8615
H9	2.1579	3.4021	1.0891	3.4124	3.8894	2.1608	2.8615	4.8819		4.3070	4.9785	2.4970
H10	2.1579	3.4021	3.4124	1.0891	2.1608	3.8894	2.8615	4.8819	4.3070		2.4970	4.9785
H11	3.4021	2.1579	3.8894	2.1608	1.0891	3.4124	4.8819	2.8615	4.9785	2.4970		4.3070
H12	3.4021	2.1579	2.1608	3.8894	3.4124	1.0891	4.8819	2.8615	2.4970	4.9785	4.3070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.534	C1	C3	H9	120.073
C1	C4	C5	119.534	C1	C4	H10	120.073
C2	C5	C4	119.534	C2	C5	H11	120.073
C2	C6	C3	119.534	C2	C6	H12	120.073
C3	C1	C4	120.933	C3	C1	Cl7	119.534
C3	C6	H12	120.394	C4	C1	Cl7	119.534
C4	C5	H11	120.394	C5	C2	C6	120.933
C5	C2	Cl8	119.534	C5	C4	H10	120.394
C6	C2	Cl8	119.534	C6	C3	H9	120.394

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.049
2	C	0.049
3	C	-0.087
4	C	-0.087
5	C	-0.087
6	C	-0.087
7	Cl	-0.106
8	Cl	-0.106
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115

<r²>	466.045
(<r²>)^1/2	21.588

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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