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	hartrees
Energy at 0K	-1151.468538
Energy at 298.15K	-1151.472589
HF Energy	-1151.468538
Nuclear repulsion energy	447.985859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3160	3112	0.00
2	A_g	1572	1548	0.00
3	A_g	1171	1154	0.00
4	A_g	1076	1059	0.00
5	A_g	737	726	0.00
6	A_g	323	318	0.00
7	A_u	944	929	0.00
8	A_u	405	399	0.00
9	B_1g	801	788	0.00
10	B_1u	3145	3097	2.66
11	B_1u	1470	1448	97.72
12	B_1u	1071	1055	108.21
13	B_1u	1009	994	56.75
14	B_1u	528	520	42.68
15	B_2g	929	915	0.00
16	B_2g	687	676	0.00
17	B_2g	286	282	0.00
18	B_2u	3159	3111	3.82
19	B_2u	1391	1370	5.49
20	B_2u	1311	1291	0.07
21	B_2u	1101	1085	6.40
22	B_2u	217	214	0.74
23	B_3g	3147	3098	0.00
24	B_3g	1571	1547	0.00
25	B_3g	1289	1270	0.00
26	B_3g	628	618	0.00
27	B_3g	350	345	0.00
28	B_3u	813	800	46.56
29	B_3u	480	473	18.38
30	B_3u	96	95	0.43

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	0.000	-1.383
C3	1.213	0.697
C4	-1.213	0.697
C5	-1.213	-0.697
C6	1.213	-0.697
Cl7	0.000	3.133
Cl8	0.000	-3.133
H9	2.149	1.245
H10	-2.149	1.245
H11	-2.149	-1.245
H12	2.149	-1.245

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7665	1.3941	1.3941	2.4083	2.4083	1.7499	4.5164	2.1533	2.1533	3.3949	3.3949
C2	2.7665		2.4083	2.4083	1.3941	1.3941	4.5164	1.7499	3.3949	3.3949	2.1533	2.1533
C3	1.3941	2.4083		2.4269	2.7987	1.3939	2.7217	4.0177	1.0841	3.4067	3.8828	2.1555
C4	1.3941	2.4083	2.4269		1.3939	2.7987	2.7217	4.0177	3.4067	1.0841	2.1555	3.8828
C5	2.4083	1.3941	2.7987	1.3939		2.4269	4.0177	2.7217	3.8828	2.1555	1.0841	3.4067
C6	2.4083	1.3941	1.3939	2.7987	2.4269		4.0177	2.7217	2.1555	3.8828	3.4067	1.0841
Cl7	1.7499	4.5164	2.7217	2.7217	4.0177	4.0177		6.2663	2.8605	2.8605	4.8771	4.8771
Cl8	4.5164	1.7499	4.0177	4.0177	2.7217	2.7217	6.2663		4.8771	4.8771	2.8605	2.8605
H9	2.1533	3.3949	1.0841	3.4067	3.8828	2.1555	2.8605	4.8771		4.2976	4.9669	2.4901
H10	2.1533	3.3949	3.4067	1.0841	2.1555	3.8828	2.8605	4.8771	4.2976		2.4901	4.9669
H11	3.3949	2.1533	3.8828	2.1555	1.0841	3.4067	4.8771	2.8605	4.9669	2.4901		4.2976
H12	3.3949	2.1533	2.1555	3.8828	3.4067	1.0841	4.8771	2.8605	2.4901	4.9669	4.2976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.491	C1	C3	H9	120.139
C1	C4	C5	119.491	C1	C4	H10	120.139
C2	C5	C4	119.491	C2	C5	H11	120.139
C2	C6	C3	119.491	C2	C6	H12	120.139
C3	C1	C4	121.018	C3	C1	Cl7	119.491
C3	C6	H12	120.370	C4	C1	Cl7	119.491
C4	C5	H11	120.370	C5	C2	C6	121.018
C5	C2	Cl8	119.491	C5	C4	H10	120.370
C6	C2	Cl8	119.491	C6	C3	H9	120.370

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

using model chemistry: B97D3/aug-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	0.783
2	C	0.783
3	C	-0.651
4	C	-0.651
5	C	-0.651
6	C	-0.651
7	Cl	-0.367
8	Cl	-0.367
9	H	0.443
10	H	0.443
11	H	0.443
12	H	0.443

<r²>	466.112
(<r²>)^1/2	21.590

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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