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	hartrees
Energy at 0K	-1151.536842
Energy at 298.15K	-1151.540981
HF Energy	-1151.536842
Nuclear repulsion energy	446.997497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3113	0.00
2	A_g	1611	1559	0.00
3	A_g	1187	1148	0.00
4	A_g	1102	1066	0.00
5	A_g	746	721	0.00
6	A_g	326	315	0.00
7	A_u	965	933	0.00
8	A_u	414	400	0.00
9	B_1g	819	792	0.00
10	B_1u	3203	3098	2.31
11	B_1u	1491	1442	101.34
12	B_1u	1095	1059	99.20
13	B_1u	1012	979	65.98
14	B_1u	542	524	38.27
15	B_2g	941	910	0.00
16	B_2g	693	671	0.00
17	B_2g	297	287	0.00
18	B_2u	3217	3111	3.02
19	B_2u	1414	1367	5.87
20	B_2u	1342	1298	0.13
21	B_2u	1114	1078	6.57
22	B_2u	218	211	0.97
23	B_3g	3204	3099	0.00
24	B_3g	1615	1562	0.00
25	B_3g	1303	1260	0.00
26	B_3g	626	606	0.00
27	B_3g	345	334	0.00
28	B_3u	828	801	48.97
29	B_3u	488	472	18.65
30	B_3u	101	98	0.50

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	0.000	-1.383
C3	1.218	0.699
C4	-1.218	0.699
C5	-1.218	-0.699
C6	1.218	-0.699
Cl7	0.000	3.138
Cl8	0.000	-3.138
H9	2.156	1.250
H10	-2.156	1.250
H11	-2.156	-1.250
H12	2.156	-1.250

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7655	1.3967	1.3967	2.4119	2.4119	1.7552	4.5207	2.1605	2.1605	3.4036	3.4036
C2	2.7655		2.4119	2.4119	1.3967	1.3967	4.5207	1.7552	3.4036	3.4036	2.1605	2.1605
C3	1.3967	2.4119		2.4359	2.8086	1.3981	2.7261	4.0257	1.0885	3.4192	3.8971	2.1637
C4	1.3967	2.4119	2.4359		1.3981	2.8086	2.7261	4.0257	3.4192	1.0885	2.1637	3.8971
C5	2.4119	1.3967	2.8086	1.3981		2.4359	4.0257	2.7261	3.8971	2.1637	1.0885	3.4192
C6	2.4119	1.3967	1.3981	2.8086	2.4359		4.0257	2.7261	2.1637	3.8971	3.4192	1.0885
Cl7	1.7552	4.5207	2.7261	2.7261	4.0257	4.0257		6.2759	2.8658	2.8658	4.8897	4.8897
Cl8	4.5207	1.7552	4.0257	4.0257	2.7261	2.7261	6.2759		4.8897	4.8897	2.8658	2.8658
H9	2.1605	3.4036	1.0885	3.4192	3.8971	2.1637	2.8658	4.8897		4.3129	4.9856	2.5010
H10	2.1605	3.4036	3.4192	1.0885	2.1637	3.8971	2.8658	4.8897	4.3129		2.5010	4.9856
H11	3.4036	2.1605	3.8971	2.1637	1.0885	3.4192	4.8897	2.8658	4.9856	2.5010		4.3129
H12	3.4036	2.1605	2.1637	3.8971	3.4192	1.0885	4.8897	2.8658	2.5010	4.9856	4.3129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.309	C1	C3	H9	120.254
C1	C4	C5	119.309	C1	C4	H10	120.254
C2	C5	C4	119.309	C2	C5	H11	120.254
C2	C6	C3	119.309	C2	C6	H12	120.254
C3	C1	C4	121.382	C3	C1	Cl7	119.309
C3	C6	H12	120.437	C4	C1	Cl7	119.309
C4	C5	H11	120.437	C5	C2	C6	121.382
C5	C2	Cl8	119.309	C5	C4	H10	120.437
C6	C2	Cl8	119.309	C6	C3	H9	120.437

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	-0.079
2	C	-0.079
3	C	0.754
4	C	0.754
5	C	0.754
6	C	0.754
7	Cl	-0.306
8	Cl	-0.306
9	H	-0.562
10	H	-0.562
11	H	-0.562
12	H	-0.562

<r²>	467.710
(<r²>)^1/2	21.627

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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