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	hartrees
Energy at 0K	-1150.839191
Energy at 298.15K	-1150.843389
HF Energy	-1150.839191
Nuclear repulsion energy	449.617350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3258	3096	0.00
2	A_g	1666	1583	0.00
3	A_g	1210	1150	0.00
4	A_g	1139	1083	0.00
5	A_g	771	732	0.00
6	A_g	336	319	0.00
7	A_u	969	921	0.00
8	A_u	421	400	0.00
9	B_1g	833	791	0.00
10	B_1u	3243	3082	1.48
11	B_1u	1533	1457	114.60
12	B_1u	1129	1073	98.25
13	B_1u	1030	978	58.48
14	B_1u	564	536	33.61
15	B_2g	960	913	0.00
16	B_2g	704	669	0.00
17	B_2g	302	287	0.00
18	B_2u	3257	3095	1.26
19	B_2u	1450	1378	5.98
20	B_2u	1361	1293	0.01
21	B_2u	1138	1082	5.71
22	B_2u	225	214	1.06
23	B_3g	3245	3083	0.00
24	B_3g	1655	1573	0.00
25	B_3g	1324	1258	0.00
26	B_3g	640	608	0.00
27	B_3g	360	342	0.00
28	B_3u	834	793	58.00
29	B_3u	498	473	15.86
30	B_3u	104	99	0.60

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
C3	1.210	0.695
C4	-1.210	0.695
C5	-1.210	-0.695
C6	1.210	-0.695
Cl7	0.000	3.119
Cl8	0.000	-3.119
H9	2.146	1.244
H10	-2.146	1.244
H11	-2.146	-1.244
H12	2.146	-1.244

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7628	1.3913	1.3913	2.4036	2.4036	1.7376	4.5003	2.1508	2.1508	3.3910	3.3910
C2	2.7628		2.4036	2.4036	1.3913	1.3913	4.5003	1.7376	3.3910	3.3910	2.1508	2.1508
C3	1.3913	2.4036		2.4206	2.7916	1.3905	2.7091	4.0016	1.0850	3.4012	3.8766	2.1533
C4	1.3913	2.4036	2.4206		1.3905	2.7916	2.7091	4.0016	3.4012	1.0850	2.1533	3.8766
C5	2.4036	1.3913	2.7916	1.3905		2.4206	4.0016	2.7091	3.8766	2.1533	1.0850	3.4012
C6	2.4036	1.3913	1.3905	2.7916	2.4206		4.0016	2.7091	2.1533	3.8766	3.4012	1.0850
Cl7	1.7376	4.5003	2.7091	2.7091	4.0016	4.0016		6.2379	2.8501	2.8501	4.8622	4.8622
Cl8	4.5003	1.7376	4.0016	4.0016	2.7091	2.7091	6.2379		4.8622	4.8622	2.8501	2.8501
H9	2.1508	3.3910	1.0850	3.4012	3.8766	2.1533	2.8501	4.8622		4.2928	4.9615	2.4878
H10	2.1508	3.3910	3.4012	1.0850	2.1533	3.8766	2.8501	4.8622	4.2928		2.4878	4.9615
H11	3.3910	2.1508	3.8766	2.1533	1.0850	3.4012	4.8622	2.8501	4.9615	2.4878		4.2928
H12	3.3910	2.1508	2.1533	3.8766	3.4012	1.0850	4.8622	2.8501	2.4878	4.9615	4.2928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.549	C1	C3	H9	120.077
C1	C4	C5	119.549	C1	C4	H10	120.077
C2	C5	C4	119.549	C2	C5	H11	120.077
C2	C6	C3	119.549	C2	C6	H12	120.077
C3	C1	C4	120.902	C3	C1	Cl7	119.549
C3	C6	H12	120.374	C4	C1	Cl7	119.549
C4	C5	H11	120.374	C5	C2	C6	120.902
C5	C2	Cl8	119.549	C5	C4	H10	120.374
C6	C2	Cl8	119.549	C6	C3	H9	120.374

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

using model chemistry: PBE1PBE/6-31G*

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	-0.117
2	C	-0.117
3	C	-0.154
4	C	-0.154
5	C	-0.154
6	C	-0.154
7	Cl	0.019
8	Cl	0.019
9	H	0.204
10	H	0.204
11	H	0.204
12	H	0.204

<r²>	462.177
(<r²>)^1/2	21.498

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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