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	hartrees
Energy at 0K	-1151.415167
Energy at 298.15K	-1151.419155
HF Energy	-1151.415167
Nuclear repulsion energy	446.742120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3158	0.00
2	A_g	1583	1583	0.00
3	A_g	1179	1179	0.00
4	A_g	1077	1077	0.00
5	A_g	736	736	0.00
6	A_g	322	322	0.00
7	A_u	916	916	0.00
8	A_u	407	407	0.00
9	B_1g	785	785	0.00
10	B_1u	3143	3143	5.38
11	B_1u	1478	1478	105.88
12	B_1u	1074	1074	114.48
13	B_1u	1006	1006	77.10
14	B_1u	526	526	48.11
15	B_2g	910	910	0.00
16	B_2g	676	676	0.00
17	B_2g	283	283	0.00
18	B_2u	3157	3157	12.65
19	B_2u	1399	1399	5.49
20	B_2u	1318	1318	0.04
21	B_2u	1109	1109	4.80
22	B_2u	219	219	0.57
23	B_3g	3144	3144	0.00
24	B_3g	1579	1579	0.00
25	B_3g	1295	1295	0.00
26	B_3g	629	629	0.00
27	B_3g	355	355	0.00
28	B_3u	787	787	53.93
29	B_3u	476	476	25.74
30	B_3u	97	97	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.386
C2	0.000	-1.386
C3	1.216	0.698
C4	-1.216	0.698
C5	-1.216	-0.698
C6	1.216	-0.698
Cl7	0.000	3.143
Cl8	0.000	-3.143
H9	2.155	1.247
H10	-2.155	1.247
H11	-2.155	-1.247
H12	2.155	-1.247

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7711	1.3970	1.3970	2.4130	2.4130	1.7570	4.5281	2.1591	2.1591	3.4022	3.4022
C2	2.7711		2.4130	2.4130	1.3970	1.3970	4.5281	1.7570	3.4022	3.4022	2.1591	2.1591
C3	1.3970	2.4130		2.4327	2.8053	1.3969	2.7300	4.0290	1.0871	3.4155	3.8924	2.1603
C4	1.3970	2.4130	2.4327		1.3969	2.8053	2.7300	4.0290	3.4155	1.0871	2.1603	3.8924
C5	2.4130	1.3970	2.8053	1.3969		2.4327	4.0290	2.7300	3.8924	2.1603	1.0871	3.4155
C6	2.4130	1.3970	1.3969	2.8053	2.4327		4.0290	2.7300	2.1603	3.8924	3.4155	1.0871
Cl7	1.7570	4.5281	2.7300	2.7300	4.0290	4.0290		6.2851	2.8696	2.8696	4.8902	4.8902
Cl8	4.5281	1.7570	4.0290	4.0290	2.7300	2.7300	6.2851		4.8902	4.8902	2.8696	2.8696
H9	2.1591	3.4022	1.0871	3.4155	3.8924	2.1603	2.8696	4.8902		4.3094	4.9795	2.4948
H10	2.1591	3.4022	3.4155	1.0871	2.1603	3.8924	2.8696	4.8902	4.3094		2.4948	4.9795
H11	3.4022	2.1591	3.8924	2.1603	1.0871	3.4155	4.8902	2.8696	4.9795	2.4948		4.3094
H12	3.4022	2.1591	2.1603	3.8924	3.4155	1.0871	4.8902	2.8696	2.4948	4.9795	4.3094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.460	C1	C3	H9	120.213
C1	C4	C5	119.460	C1	C4	H10	120.213
C2	C5	C4	119.460	C2	C5	H11	120.213
C2	C6	C3	119.460	C2	C6	H12	120.213
C3	C1	C4	121.079	C3	C1	Cl7	119.460
C3	C6	H12	120.327	C4	C1	Cl7	119.460
C4	C5	H11	120.327	C5	C2	C6	121.079
C5	C2	Cl8	119.460	C5	C4	H10	120.327
C6	C2	Cl8	119.460	C6	C3	H9	120.327

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

using model chemistry: B97D3/6-311G*

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	-0.150
2	C	-0.150
3	C	-0.104
4	C	-0.104
5	C	-0.104
6	C	-0.104
7	Cl	-0.070
8	Cl	-0.070
9	H	0.214
10	H	0.214
11	H	0.214
12	H	0.214

<r²>	468.647
(<r²>)^1/2	21.648

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

using model chemistry: B97D3/6-311G*

States and conformations

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