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	hartrees
Energy at 0K	-1151.312467
Energy at 298.15K	-1151.316435
HF Energy	-1151.312467
Nuclear repulsion energy	446.110361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3113	0.00
2	A_g	1594	1562	0.00
3	A_g	1185	1162	0.00
4	A_g	1084	1062	0.00
5	A_g	738	724	0.00
6	A_g	323	316	0.00
7	A_u	919	901	0.00
8	A_u	407	399	0.00
9	B_1g	792	776	0.00
10	B_1u	3160	3098	4.16
11	B_1u	1487	1458	97.30
12	B_1u	1081	1060	104.61
13	B_1u	1004	984	74.69
14	B_1u	529	518	45.15
15	B_2g	915	897	0.00
16	B_2g	671	658	0.00
17	B_2g	287	281	0.00
18	B_2u	3174	3111	8.33
19	B_2u	1407	1379	4.41
20	B_2u	1334	1308	0.00
21	B_2u	1113	1091	5.11
22	B_2u	219	215	1.09
23	B_3g	3161	3099	0.00
24	B_3g	1588	1557	0.00
25	B_3g	1297	1272	0.00
26	B_3g	628	615	0.00
27	B_3g	354	347	0.00
28	B_3u	794	778	52.18
29	B_3u	476	466	12.91
30	B_3u	98	96	0.65

Atom	y (Å)	z (Å)
C1	0.000	1.388
C2	0.000	-1.388
C3	1.219	0.700
C4	-1.219	0.700
C5	-1.219	-0.700
C6	1.219	-0.700
Cl7	0.000	3.146
Cl8	0.000	-3.146
H9	2.159	1.250
H10	-2.159	1.250
H11	-2.159	-1.250
H12	2.159	-1.250

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7762	1.4003	1.4003	2.4179	2.4179	1.7575	4.5337	2.1631	2.1631	3.4089	3.4089
C2	2.7762		2.4179	2.4179	1.4003	1.4003	4.5337	1.7575	3.4089	3.4089	2.1631	2.1631
C3	1.4003	2.4179		2.4389	2.8119	1.3995	2.7329	4.0341	1.0886	3.4227	3.9005	2.1643
C4	1.4003	2.4179	2.4389		1.3995	2.8119	2.7329	4.0341	3.4227	1.0886	2.1643	3.9005
C5	2.4179	1.4003	2.8119	1.3995		2.4389	4.0341	2.7329	3.9005	2.1643	1.0886	3.4227
C6	2.4179	1.4003	1.3995	2.8119	2.4389		4.0341	2.7329	2.1643	3.9005	3.4227	1.0886
Cl7	1.7575	4.5337	2.7329	2.7329	4.0341	4.0341		6.2911	2.8727	2.8727	4.8972	4.8972
Cl8	4.5337	1.7575	4.0341	4.0341	2.7329	2.7329	6.2911		4.8972	4.8972	2.8727	2.8727
H9	2.1631	3.4089	1.0886	3.4227	3.9005	2.1643	2.8727	4.8972		4.3174	4.9891	2.5003
H10	2.1631	3.4089	3.4227	1.0886	2.1643	3.9005	2.8727	4.8972	4.3174		2.5003	4.9891
H11	3.4089	2.1631	3.9005	2.1643	1.0886	3.4227	4.8972	2.8727	4.9891	2.5003		4.3174
H12	3.4089	2.1631	2.1643	3.9005	3.4227	1.0886	4.8972	2.8727	2.5003	4.9891	4.3174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.444	C1	C3	H9	120.187
C1	C4	C5	119.444	C1	C4	H10	120.187
C2	C5	C4	119.444	C2	C5	H11	120.187
C2	C6	C3	119.444	C2	C6	H12	120.187
C3	C1	C4	121.113	C3	C1	Cl7	119.444
C3	C6	H12	120.370	C4	C1	Cl7	119.444
C4	C5	H11	120.370	C5	C2	C6	121.113
C5	C2	Cl8	119.444	C5	C4	H10	120.370
C6	C2	Cl8	119.444	C6	C3	H9	120.370

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	-0.072
2	C	-0.072
3	C	-0.129
4	C	-0.129
5	C	-0.129
6	C	-0.129
7	Cl	-0.007
8	Cl	-0.007
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168

<r²>	468.957
(<r²>)^1/2	21.655

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)