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	hartrees
Energy at 0K	-1151.540422
Energy at 298.15K	-1151.544543
HF Energy	-1151.540422
Nuclear repulsion energy	450.943196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3105	0.00
2	A_g	1647	1576	0.00
3	A_g	1203	1151	0.00
4	A_g	1130	1081	0.00
5	A_g	763	731	0.00
6	A_g	332	318	0.00
7	A_u	964	923	0.00
8	A_u	414	396	0.00
9	B_1g	832	797	0.00
10	B_1u	3230	3091	0.92
11	B_1u	1520	1455	117.67
12	B_1u	1117	1068	102.74
13	B_1u	1029	985	56.18
14	B_1u	556	532	35.47
15	B_2g	913	873	0.00
16	B_2g	588	563	0.00
17	B_2g	293	280	0.00
18	B_2u	3243	3104	0.58
19	B_2u	1438	1376	5.41
20	B_2u	1336	1279	0.27
21	B_2u	1131	1083	7.10
22	B_2u	222	212	0.98
23	B_3g	3232	3092	0.00
24	B_3g	1644	1573	0.00
25	B_3g	1320	1263	0.00
26	B_3g	635	608	0.00
27	B_3g	351	336	0.00
28	B_3u	828	792	51.01
29	B_3u	486	465	20.60
30	B_3u	102	98	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.373
C3	1.203	0.692
C4	-1.203	0.692
C5	-1.203	-0.692
C6	1.203	-0.692
Cl7	0.000	3.114
Cl8	0.000	-3.114
H9	2.135	1.238
H10	-2.135	1.238
H11	-2.135	-1.238
H12	2.135	-1.238

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7455	1.3827	1.3827	2.3898	2.3898	1.7415	4.4870	2.1391	2.1391	3.3723	3.3723
C2	2.7455		2.3898	2.3898	1.3827	1.3827	4.4870	1.7415	3.3723	3.3723	2.1391	2.1391
C3	1.3827	2.3898		2.4069	2.7763	1.3838	2.7049	3.9919	1.0796	3.3827	3.8559	2.1427
C4	1.3827	2.3898	2.4069		1.3838	2.7763	2.7049	3.9919	3.3827	1.0796	2.1427	3.8559
C5	2.3898	1.3827	2.7763	1.3838		2.4069	3.9919	2.7049	3.8559	2.1427	1.0796	3.3827
C6	2.3898	1.3827	1.3838	2.7763	2.4069		3.9919	2.7049	2.1427	3.8559	3.3827	1.0796
Cl7	1.7415	4.4870	2.7049	2.7049	3.9919	3.9919		6.2286	2.8424	2.8424	4.8475	4.8475
Cl8	4.4870	1.7415	3.9919	3.9919	2.7049	2.7049	6.2286		4.8475	4.8475	2.8424	2.8424
H9	2.1391	3.3723	1.0796	3.3827	3.8559	2.1427	2.8424	4.8475		4.2698	4.9355	2.4756
H10	2.1391	3.3723	3.3827	1.0796	2.1427	3.8559	2.8424	4.8475	4.2698		2.4756	4.9355
H11	3.3723	2.1391	3.8559	2.1427	1.0796	3.3827	4.8475	2.8424	4.9355	2.4756		4.2698
H12	3.3723	2.1391	2.1427	3.8559	3.3827	1.0796	4.8475	2.8424	2.4756	4.9355	4.2698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.499	C1	C3	H9	120.126
C1	C4	C5	119.499	C1	C4	H10	120.126
C2	C5	C4	119.499	C2	C5	H11	120.126
C2	C6	C3	119.499	C2	C6	H12	120.126
C3	C1	C4	121.001	C3	C1	Cl7	119.499
C3	C6	H12	120.374	C4	C1	Cl7	119.499
C4	C5	H11	120.374	C5	C2	C6	121.001
C5	C2	Cl8	119.499	C5	C4	H10	120.374
C6	C2	Cl8	119.499	C6	C3	H9	120.374

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

using model chemistry: B1B95/TZVP

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	-0.105
2	C	-0.105
3	C	-0.059
4	C	-0.059
5	C	-0.059
6	C	-0.059
7	Cl	-0.078
8	Cl	-0.078
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151

<r²>	460.464
(<r²>)^1/2	21.458

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

using model chemistry: B1B95/TZVP

States and conformations

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