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	hartrees
Energy at 0K	-1145.762706
Energy at 298.15K	-1145.766897
HF Energy	-1145.762706
Nuclear repulsion energy	442.271003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3134	0.00
2	A_g	1598	1542	0.00
3	A_g	1232	1189	0.00
4	A_g	1103	1064	0.00
5	A_g	748	722	0.00
6	A_g	321	309	0.00
7	A_u	1015	979	0.00
8	A_u	438	423	0.00
9	B_1g	854	824	0.00
10	B_1u	3233	3119	0.07
11	B_1u	1530	1477	94.10
12	B_1u	1103	1064	100.75
13	B_1u	1060	1023	80.36
14	B_1u	506	488	44.02
15	B_2g	1013	977	0.00
16	B_2g	747	721	0.00
17	B_2g	299	289	0.00
18	B_2u	3245	3131	0.04
19	B_2u	1432	1382	8.06
20	B_2u	1313	1267	2.68
21	B_2u	1145	1105	4.41
22	B_2u	202	195	1.93
23	B_3g	3234	3120	0.00
24	B_3g	1619	1563	0.00
25	B_3g	1366	1318	0.00
26	B_3g	666	642	0.00
27	B_3g	333	322	0.00
28	B_3u	868	838	73.33
29	B_3u	504	486	27.32
30	B_3u	103	99	1.09

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.216	0.699
C4	-1.216	0.699
C5	-1.216	-0.699
C6	1.216	-0.699
Cl7	0.000	3.196
Cl8	0.000	-3.196
H9	2.146	1.252
H10	-2.146	1.252
H11	-2.146	-1.252
H12	2.146	-1.252

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7349	1.3879	1.3879	2.3977	2.3977	1.8288	4.5637	2.1489	2.1489	3.3858	3.3858
C2	2.7349		2.3977	2.3977	1.3879	1.3879	4.5637	1.8288	3.3858	3.3858	2.1489	2.1489
C3	1.3879	2.3977		2.4326	2.8055	1.3977	2.7778	4.0805	1.0814	3.4072	3.8868	2.1606
C4	1.3879	2.3977	2.4326		1.3977	2.8055	2.7778	4.0805	3.4072	1.0814	2.1606	3.8868
C5	2.3977	1.3879	2.8055	1.3977		2.4326	4.0805	2.7778	3.8868	2.1606	1.0814	3.4072
C6	2.3977	1.3879	1.3977	2.8055	2.4326		4.0805	2.7778	2.1606	3.8868	3.4072	1.0814
Cl7	1.8288	4.5637	2.7778	2.7778	4.0805	4.0805		6.3924	2.8958	2.8958	4.9384	4.9384
Cl8	4.5637	1.8288	4.0805	4.0805	2.7778	2.7778	6.3924		4.9384	4.9384	2.8958	2.8958
H9	2.1489	3.3858	1.0814	3.4072	3.8868	2.1606	2.8958	4.9384		4.2915	4.9682	2.5033
H10	2.1489	3.3858	3.4072	1.0814	2.1606	3.8868	2.8958	4.9384	4.2915		2.5033	4.9682
H11	3.3858	2.1489	3.8868	2.1606	1.0814	3.4072	4.9384	2.8958	4.9682	2.5033		4.2915
H12	3.3858	2.1489	2.1606	3.8868	3.4072	1.0814	4.9384	2.8958	2.5033	4.9682	4.2915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.798	C1	C3	H9	120.459
C1	C4	C5	118.798	C1	C4	H10	120.459
C2	C5	C4	118.798	C2	C5	H11	120.459
C2	C6	C3	118.798	C2	C6	H12	120.459
C3	C1	C4	122.404	C3	C1	Cl7	118.798
C3	C6	H12	120.743	C4	C1	Cl7	118.798
C4	C5	H11	120.743	C5	C2	C6	122.404
C5	C2	Cl8	118.798	C5	C4	H10	120.743
C6	C2	Cl8	118.798	C6	C3	H9	120.743

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

using model chemistry: B3LYPultrafine/3-21G

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	-0.270
2	C	-0.270
3	C	-0.147
4	C	-0.147
5	C	-0.147
6	C	-0.147
7	Cl	0.103
8	Cl	0.103
9	H	0.230
10	H	0.230
11	H	0.230
12	H	0.230

<r²>	480.171
(<r²>)^1/2	21.913

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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