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	hartrees
Energy at 0K	-1151.343005
Energy at 298.15K	-1151.347179
HF Energy	-1151.343005
Nuclear repulsion energy	449.389407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3102	0.00
2	A_g	1638	1577	0.00
3	A_g	1201	1157	0.00
4	A_g	1118	1076	0.00
5	A_g	760	732	0.00
6	A_g	332	320	0.00
7	A_u	960	924	0.00
8	A_u	419	404	0.00
9	B_1g	820	789	0.00
10	B_1u	3207	3087	2.65
11	B_1u	1517	1460	117.25
12	B_1u	1112	1071	109.75
13	B_1u	1025	987	64.50
14	B_1u	552	532	38.15
15	B_2g	949	913	0.00
16	B_2g	702	676	0.00
17	B_2g	296	285	0.00
18	B_2u	3221	3101	4.60
19	B_2u	1434	1380	6.43
20	B_2u	1335	1285	0.08
21	B_2u	1130	1088	4.93
22	B_2u	223	215	0.54
23	B_3g	3208	3089	0.00
24	B_3g	1631	1570	0.00
25	B_3g	1320	1270	0.00
26	B_3g	638	615	0.00
27	B_3g	359	345	0.00
28	B_3u	822	791	58.02
29	B_3u	495	476	29.12
30	B_3u	102	98	0.38

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.209	0.695
C4	-1.209	0.695
C5	-1.209	-0.695
C6	1.209	-0.695
Cl7	0.000	3.123
Cl8	0.000	-3.123
H9	2.145	1.241
H10	-2.145	1.241
H11	-2.145	-1.241
H12	2.145	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7602	1.3895	1.3895	2.4013	2.4013	1.7433	4.5035	2.1493	2.1493	3.3871	3.3871
C2	2.7602		2.4013	2.4013	1.3895	1.3895	4.5035	1.7433	3.3871	3.3871	2.1493	2.1493
C3	1.3895	2.4013		2.4175	2.7884	1.3896	2.7128	4.0050	1.0840	3.3978	3.8724	2.1506
C4	1.3895	2.4013	2.4175		1.3896	2.7884	2.7128	4.0050	3.3978	1.0840	2.1506	3.8724
C5	2.4013	1.3895	2.7884	1.3896		2.4175	4.0050	2.7128	3.8724	2.1506	1.0840	3.3978
C6	2.4013	1.3895	1.3896	2.7884	2.4175		4.0050	2.7128	2.1506	3.8724	3.3978	1.0840
Cl7	1.7433	4.5035	2.7128	2.7128	4.0050	4.0050		6.2468	2.8534	2.8534	4.8633	4.8633
Cl8	4.5035	1.7433	4.0050	4.0050	2.7128	2.7128	6.2468		4.8633	4.8633	2.8534	2.8534
H9	2.1493	3.3871	1.0840	3.3978	3.8724	2.1506	2.8534	4.8633		4.2896	4.9563	2.4829
H10	2.1493	3.3871	3.3978	1.0840	2.1506	3.8724	2.8534	4.8633	4.2896		2.4829	4.9563
H11	3.3871	2.1493	3.8724	2.1506	1.0840	3.3978	4.8633	2.8534	4.9563	2.4829		4.2896
H12	3.3871	2.1493	2.1506	3.8724	3.3978	1.0840	4.8633	2.8534	2.4829	4.9563	4.2896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.551	C1	C3	H9	120.165
C1	C4	C5	119.551	C1	C4	H10	120.165
C2	C5	C4	119.551	C2	C5	H11	120.165
C2	C6	C3	119.551	C2	C6	H12	120.165
C3	C1	C4	120.898	C3	C1	Cl7	119.551
C3	C6	H12	120.284	C4	C1	Cl7	119.551
C4	C5	H11	120.284	C5	C2	C6	120.898
C5	C2	Cl8	119.551	C5	C4	H10	120.284
C6	C2	Cl8	119.551	C6	C3	H9	120.284

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

using model chemistry: B3PW91/6-311G*

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	-0.188
2	C	-0.188
3	C	-0.118
4	C	-0.118
5	C	-0.118
6	C	-0.118
7	Cl	-0.057
8	Cl	-0.057
9	H	0.241
10	H	0.241
11	H	0.241
12	H	0.241

<r²>	463.499
(<r²>)^1/2	21.529

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

using model chemistry: B3PW91/6-311G*

States and conformations

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