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	hartrees
Energy at 0K	-1151.465556
Energy at 298.15K	-1151.469624
HF Energy	-1151.465556
Nuclear repulsion energy	447.975329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3118	0.00
2	A_g	1576	1554	0.00
3	A_g	1175	1158	0.00
4	A_g	1077	1062	0.00
5	A_g	738	728	0.00
6	A_g	323	319	0.00
7	A_u	945	932	0.00
8	A_u	409	403	0.00
9	B_1g	801	790	0.00
10	B_1u	3147	3102	2.95
11	B_1u	1474	1453	97.75
12	B_1u	1073	1058	108.99
13	B_1u	1011	997	54.74
14	B_1u	528	521	42.71
15	B_2g	934	921	0.00
16	B_2g	695	685	0.00
17	B_2g	287	283	0.00
18	B_2u	3160	3116	4.92
19	B_2u	1394	1375	5.42
20	B_2u	1313	1294	0.01
21	B_2u	1104	1089	6.71
22	B_2u	218	214	0.85
23	B_3g	3148	3104	0.00
24	B_3g	1573	1551	0.00
25	B_3g	1292	1274	0.00
26	B_3g	629	620	0.00
27	B_3g	351	346	0.00
28	B_3u	813	802	48.46
29	B_3u	481	475	16.39
30	B_3u	97	96	0.46

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		2.7669	1.3942	1.3942	2.4083	2.4083	1.7499	4.5167	2.1531	2.1531	3.3951	3.3951
C2	2.7669		2.4083	2.4083	1.3942	1.3942	4.5167	1.7499	3.3951	3.3951	2.1531	2.1531
C3	1.3942	2.4083		2.4269	2.7986	1.3937	2.7219	4.0178	1.0842	3.4065	3.8827	2.1556
C4	1.3942	2.4083	2.4269		1.3937	2.7986	2.7219	4.0178	3.4065	1.0842	2.1556	3.8827
C5	2.4083	1.3942	2.7986	1.3937		2.4269	4.0178	2.7219	3.8827	2.1556	1.0842	3.4065
C6	2.4083	1.3942	1.3937	2.7986	2.4269		4.0178	2.7219	2.1556	3.8827	3.4065	1.0842
Cl7	1.7499	4.5167	2.7219	2.7219	4.0178	4.0178		6.2666	2.8603	2.8603	4.8774	4.8774
Cl8	4.5167	1.7499	4.0178	4.0178	2.7219	2.7219	6.2666		4.8774	4.8774	2.8603	2.8603
H9	2.1531	3.3951	1.0842	3.4065	3.8827	2.1556	2.8603	4.8774		4.2973	4.9669	2.4905
H10	2.1531	3.3951	3.4065	1.0842	2.1556	3.8827	2.8603	4.8774	4.2973		2.4905	4.9669
H11	3.3951	2.1531	3.8827	2.1556	1.0842	3.4065	4.8774	2.8603	4.9669	2.4905		4.2973
H12	3.3951	2.1531	2.1556	3.8827	3.4065	1.0842	4.8774	2.8603	2.4905	4.9669	4.2973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.502	C1	C3	H9	120.110
C1	C4	C5	119.502	C1	C4	H10	120.110
C2	C5	C4	119.502	C2	C5	H11	120.110
C2	C6	C3	119.502	C2	C6	H12	120.110
C3	C1	C4	120.996	C3	C1	Cl7	119.502
C3	C6	H12	120.388	C4	C1	Cl7	119.502
C4	C5	H11	120.388	C5	C2	C6	120.996
C5	C2	Cl8	119.502	C5	C4	H10	120.388
C6	C2	Cl8	119.502	C6	C3	H9	120.388

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

using model chemistry: B97D3/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	0.059
2	C	0.059
3	C	-0.085
4	C	-0.085
5	C	-0.085
6	C	-0.085
7	Cl	-0.116
8	Cl	-0.116
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114

<r²>	465.877
(<r²>)^1/2	21.584

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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