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	hartrees
Energy at 0K	-66.135145
Energy at 298.15K	-66.139170
HF Energy	-66.135145
Nuclear repulsion energy	160.459868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3215	3105	0.00
2	A_g	1621	1565	0.00
3	A_g	1180	1139	0.00
4	A_g	1101	1063	0.00
5	A_g	737	712	0.00
6	A_g	320	309	0.00
7	A_u	993	959	0.00
8	A_u	411	397	0.00
9	B_1g	851	822	0.00
10	B_1u	3194	3084	1.48
11	B_1u	1493	1442	112.73
12	B_1u	1094	1056	87.60
13	B_1u	991	957	96.14
14	B_1u	534	515	38.36
15	B_2g	971	937	0.00
16	B_2g	660	637	0.00
17	B_2g	294	283	0.00
18	B_2u	3213	3103	2.69
19	B_2u	1415	1366	4.57
20	B_2u	1349	1302	0.05
21	B_2u	1110	1072	6.70
22	B_2u	214	206	1.01
23	B_3g	3195	3085	0.00
24	B_3g	1624	1568	0.00
25	B_3g	1295	1250	0.00
26	B_3g	615	594	0.00
27	B_3g	342	330	0.00
28	B_3u	857	828	87.86
29	B_3u	480	464	24.29
30	B_3u	102	99	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.401
C2	0.000	-1.401
C3	1.235	0.708
C4	-1.235	0.708
C5	-1.235	-0.708
C6	1.235	-0.708
Cl7	0.000	3.172
Cl8	0.000	-3.172
H9	2.177	1.261
H10	-2.177	1.261
H11	-2.177	-1.261
H12	2.177	-1.261

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.8014	1.4164	1.4164	2.4440	2.4440	1.7716	4.5730	2.1817	2.1817	3.4385	3.4385
C2	2.8014		2.4440	2.4440	1.4164	1.4164	4.5730	1.7716	3.4385	3.4385	2.1817	2.1817
C3	1.4164	2.4440		2.4709	2.8479	1.4161	2.7566	4.0723	1.0919	3.4571	3.9398	2.1824
C4	1.4164	2.4440	2.4709		1.4161	2.8479	2.7566	4.0723	3.4571	1.0919	2.1824	3.9398
C5	2.4440	1.4164	2.8479	1.4161		2.4709	4.0723	2.7566	3.9398	2.1824	1.0919	3.4571
C6	2.4440	1.4164	1.4161	2.8479	2.4709		4.0723	2.7566	2.1824	3.9398	3.4571	1.0919
Cl7	1.7716	4.5730	2.7566	2.7566	4.0723	4.0723		6.3446	2.8973	2.8973	4.9388	4.9388
Cl8	4.5730	1.7716	4.0723	4.0723	2.7566	2.7566	6.3446		4.9388	4.9388	2.8973	2.8973
H9	2.1817	3.4385	1.0919	3.4571	3.9398	2.1824	2.8973	4.9388		4.3543	5.0316	2.5214
H10	2.1817	3.4385	3.4571	1.0919	2.1824	3.9398	2.8973	4.9388	4.3543		2.5214	5.0316
H11	3.4385	2.1817	3.9398	2.1824	1.0919	3.4571	4.9388	2.8973	5.0316	2.5214		4.3543
H12	3.4385	2.1817	2.1824	3.9398	3.4571	1.0919	4.9388	2.8973	2.5214	5.0316	4.3543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.277	C1	C3	H9	120.316
C1	C4	C5	119.277	C1	C4	H10	120.316
C2	C5	C4	119.277	C2	C5	H11	120.316
C2	C6	C3	119.277	C2	C6	H12	120.316
C3	C1	C4	121.447	C3	C1	Cl7	119.277
C3	C6	H12	120.407	C4	C1	Cl7	119.277
C4	C5	H11	120.407	C5	C2	C6	121.447
C5	C2	Cl8	119.277	C5	C4	H10	120.407
C6	C2	Cl8	119.277	C6	C3	H9	120.407

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

using model chemistry: B3LYP/CEP-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	-0.152
2	C	-0.152
3	C	-0.209
4	C	-0.209
5	C	-0.209
6	C	-0.209
7	Cl	-0.104
8	Cl	-0.104
9	H	0.336
10	H	0.336
11	H	0.336
12	H	0.336

<r²>	250.984
(<r²>)^1/2	15.842

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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