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	hartrees
Energy at 0K	-1151.228001
Energy at 298.15K	-1151.232001
HF Energy	-1151.228001
Nuclear repulsion energy	439.957997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	3201	0.00
2	A_g	1584	1584	0.00
3	A_g	1205	1205	0.00
4	A_g	1080	1080	0.00
5	A_g	729	729	0.00
6	A_g	313	313	0.00
7	A_u	960	960	0.00
8	A_u	417	417	0.00
9	B_1g	817	817	0.00
10	B_1u	3183	3183	1.82
11	B_1u	1497	1497	93.95
12	B_1u	1080	1080	81.85
13	B_1u	1018	1018	112.50
14	B_1u	496	496	50.96
15	B_2g	954	954	0.00
16	B_2g	695	695	0.00
17	B_2g	284	284	0.00
18	B_2u	3199	3199	5.99
19	B_2u	1406	1406	5.31
20	B_2u	1358	1358	1.36
21	B_2u	1126	1126	5.31
22	B_2u	208	208	1.85
23	B_3g	3185	3185	0.00
24	B_3g	1603	1603	0.00
25	B_3g	1325	1325	0.00
26	B_3g	640	640	0.00
27	B_3g	341	341	0.00
28	B_3u	823	823	69.80
29	B_3u	485	485	20.71
30	B_3u	96	96	1.13

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.225	0.703
C4	-1.225	0.703
C5	-1.225	-0.703
C6	1.225	-0.703
Cl7	0.000	3.210
Cl8	0.000	-3.210
H9	2.161	1.254
H10	-2.161	1.254
H11	-2.161	-1.254
H12	2.161	-1.254

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7600	1.3994	1.3994	2.4165	2.4165	1.8301	4.5900	2.1648	2.1648	3.4073	3.4073
C2	2.7600		2.4165	2.4165	1.3994	1.3994	4.5900	1.8301	3.4073	3.4073	2.1648	2.1648
C3	1.3994	2.4165		2.4496	2.8245	1.4062	2.7901	4.1003	1.0865	3.4305	3.9110	2.1697
C4	1.3994	2.4165	2.4496		1.4062	2.8245	2.7901	4.1003	3.4305	1.0865	2.1697	3.9110
C5	2.4165	1.3994	2.8245	1.4062		2.4496	4.1003	2.7901	3.9110	2.1697	1.0865	3.4305
C6	2.4165	1.3994	1.4062	2.8245	2.4496		4.1003	2.7901	2.1697	3.9110	3.4305	1.0865
Cl7	1.8301	4.5900	2.7901	2.7901	4.1003	4.1003		6.4201	2.9147	2.9147	4.9598	4.9598
Cl8	4.5900	1.8301	4.1003	4.1003	2.7901	2.7901	6.4201		4.9598	4.9598	2.9147	2.9147
H9	2.1648	3.4073	1.0865	3.4305	3.9110	2.1697	2.9147	4.9598		4.3223	4.9974	2.5084
H10	2.1648	3.4073	3.4305	1.0865	2.1697	3.9110	2.9147	4.9598	4.3223		2.5084	4.9974
H11	3.4073	2.1648	3.9110	2.1697	1.0865	3.4305	4.9598	2.9147	4.9974	2.5084		4.3223
H12	3.4073	2.1648	2.1697	3.9110	3.4305	1.0865	4.9598	2.9147	2.5084	4.9974	4.3223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.927	C1	C3	H9	120.592
C1	C4	C5	118.927	C1	C4	H10	120.592
C2	C5	C4	118.927	C2	C5	H11	120.592
C2	C6	C3	118.927	C2	C6	H12	120.592
C3	C1	C4	122.146	C3	C1	Cl7	118.927
C3	C6	H12	120.481	C4	C1	Cl7	118.927
C4	C5	H11	120.481	C5	C2	C6	122.146
C5	C2	Cl8	118.927	C5	C4	H10	120.481
C6	C2	Cl8	118.927	C6	C3	H9	120.481

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

using model chemistry: B97D3/6-31G

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	-0.232
2	C	-0.232
3	C	-0.100
4	C	-0.100
5	C	-0.100
6	C	-0.100
7	Cl	0.082
8	Cl	0.082
9	H	0.175
10	H	0.175
11	H	0.175
12	H	0.175

<r²>	484.049
(<r²>)^1/2	22.001

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

using model chemistry: B97D3/6-31G

States and conformations

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