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	hartrees
Energy at 0K	-1148.376872
Energy at 298.15K	-1148.381567
HF Energy	-1148.376872
Nuclear repulsion energy	445.753746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3421	3089	0.00
2	A_g	1784	1611	0.00
3	A_g	1325	1196	0.00
4	A_g	1191	1075	0.00
5	A_g	804	726	0.00
6	A_g	346	313	0.00
7	A_u	1168	1055	0.00
8	A_u	477	431	0.00
9	B_1g	987	891	0.00
10	B_1u	3403	3072	0.14
11	B_1u	1668	1506	106.66
12	B_1u	1204	1087	101.33
13	B_1u	1135	1025	104.59
14	B_1u	554	500	42.71
15	B_2g	1167	1054	0.00
16	B_2g	826	746	0.00
17	B_2g	333	301	0.00
18	B_2u	3419	3087	1.65
19	B_2u	1556	1405	11.35
20	B_2u	1334	1205	5.39
21	B_2u	1229	1109	1.18
22	B_2u	227	205	2.58
23	B_3g	3404	3073	0.00
24	B_3g	1785	1612	0.00
25	B_3g	1474	1331	0.00
26	B_3g	711	642	0.00
27	B_3g	375	338	0.00
28	B_3u	997	901	81.74
29	B_3u	577	521	32.88
30	B_3u	113	102	1.56

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.205	0.694
C4	-1.205	0.694
C5	-1.205	-0.694
C6	1.205	-0.694
Cl7	0.000	3.172
Cl8	0.000	-3.172
H9	2.128	1.236
H10	-2.128	1.236
H11	-2.128	-1.236
H12	2.128	-1.236

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7321	1.3800	1.3800	2.3867	2.3867	1.8060	4.5381	2.1324	2.1324	3.3614	3.3614
C2	2.7321		2.3867	2.3867	1.3800	1.3800	4.5381	1.8060	3.3614	3.3614	2.1324	2.1324
C3	1.3800	2.3867		2.4106	2.7815	1.3878	2.7557	4.0495	1.0703	3.3774	3.8518	2.1390
C4	1.3800	2.3867	2.4106		1.3878	2.7815	2.7557	4.0495	3.3774	1.0703	2.1390	3.8518
C5	2.3867	1.3800	2.7815	1.3878		2.4106	4.0495	2.7557	3.8518	2.1390	1.0703	3.3774
C6	2.3867	1.3800	1.3878	2.7815	2.4106		4.0495	2.7557	2.1390	3.8518	3.3774	1.0703
Cl7	1.8060	4.5381	2.7557	2.7557	4.0495	4.0495		6.3441	2.8774	2.8774	4.8946	4.8946
Cl8	4.5381	1.8060	4.0495	4.0495	2.7557	2.7557	6.3441		4.8946	4.8946	2.8774	2.8774
H9	2.1324	3.3614	1.0703	3.3774	3.8518	2.1390	2.8774	4.8946		4.2567	4.9221	2.4713
H10	2.1324	3.3614	3.3774	1.0703	2.1390	3.8518	2.8774	4.8946	4.2567		2.4713	4.9221
H11	3.3614	2.1324	3.8518	2.1390	1.0703	3.3774	4.8946	2.8774	4.9221	2.4713		4.2567
H12	3.3614	2.1324	2.1390	3.8518	3.3774	1.0703	4.8946	2.8774	2.4713	4.9221	4.2567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.146	C1	C3	H9	120.447
C1	C4	C5	119.146	C1	C4	H10	120.447
C2	C5	C4	119.146	C2	C5	H11	120.447
C2	C6	C3	119.146	C2	C6	H12	120.447
C3	C1	C4	121.708	C3	C1	Cl7	119.146
C3	C6	H12	120.407	C4	C1	Cl7	119.146
C4	C5	H11	120.407	C5	C2	C6	121.708
C5	C2	Cl8	119.146	C5	C4	H10	120.407
C6	C2	Cl8	119.146	C6	C3	H9	120.407

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

using model chemistry: HF/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	-0.314
2	C	-0.314
3	C	-0.145
4	C	-0.145
5	C	-0.145
6	C	-0.145
7	Cl	0.110
8	Cl	0.110
9	H	0.248
10	H	0.248
11	H	0.248
12	H	0.248

<r²>	474.418
(<r²>)^1/2	21.781

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

using model chemistry: HF/6-31G

States and conformations

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