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	hartrees
Energy at 0K	-1151.615906
Energy at 298.15K	-1151.620059
HF Energy	-1151.615906
Nuclear repulsion energy	449.295673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3094	0.00
2	A_g	1607	1551	0.00
3	A_g	1191	1149	0.00
4	A_g	1100	1061	0.00
5	A_g	746	720	0.00
6	A_g	326	314	0.00
7	A_u	976	942	0.00
8	A_u	411	397	0.00
9	B_1g	831	802	0.00
10	B_1u	3190	3079	1.69
11	B_1u	1504	1451	97.55
12	B_1u	1096	1058	107.16
13	B_1u	1024	988	55.75
14	B_1u	543	524	37.81
15	B_2g	959	925	0.00
16	B_2g	700	676	0.00
17	B_2g	296	285	0.00
18	B_2u	3205	3093	1.96
19	B_2u	1417	1368	6.47
20	B_2u	1322	1276	0.20
21	B_2u	1116	1077	6.08
22	B_2u	216	208	0.94
23	B_3g	3192	3080	0.00
24	B_3g	1609	1553	0.00
25	B_3g	1317	1271	0.00
26	B_3g	630	608	0.00
27	B_3g	343	331	0.00
28	B_3u	841	811	48.49
29	B_3u	491	474	17.84
30	B_3u	102	99	0.48

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.210	0.695
C4	-1.210	0.695
C5	-1.210	-0.695
C6	1.210	-0.695
Cl7	0.000	3.123
Cl8	0.000	-3.123
H9	2.143	1.243
H10	-2.143	1.243
H11	-2.143	-1.243
H12	2.143	-1.243

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7563	1.3897	1.3897	2.4008	2.4008	1.7453	4.5016	2.1475	2.1475	3.3856	3.3856
C2	2.7563		2.4008	2.4008	1.3897	1.3897	4.5016	1.7453	3.3856	3.3856	2.1475	2.1475
C3	1.3897	2.4008		2.4206	2.7916	1.3905	2.7132	4.0059	1.0817	3.3979	3.8732	2.1508
C4	1.3897	2.4008	2.4206		1.3905	2.7916	2.7132	4.0059	3.3979	1.0817	2.1508	3.8732
C5	2.4008	1.3897	2.7916	1.3905		2.4206	4.0059	2.7132	3.8732	2.1508	1.0817	3.3979
C6	2.4008	1.3897	1.3905	2.7916	2.4206		4.0059	2.7132	2.1508	3.8732	3.3979	1.0817
Cl7	1.7453	4.5016	2.7132	2.7132	4.0059	4.0059		6.2469	2.8514	2.8514	4.8638	4.8638
Cl8	4.5016	1.7453	4.0059	4.0059	2.7132	2.7132	6.2469		4.8638	4.8638	2.8514	2.8514
H9	2.1475	3.3856	1.0817	3.3979	3.8732	2.1508	2.8514	4.8638		4.2864	4.9548	2.4854
H10	2.1475	3.3856	3.3979	1.0817	2.1508	3.8732	2.8514	4.8638	4.2864		2.4854	4.9548
H11	3.3856	2.1475	3.8732	2.1508	1.0817	3.3979	4.8638	2.8514	4.9548	2.4854		4.2864
H12	3.3856	2.1475	2.1508	3.8732	3.3979	1.0817	4.8638	2.8514	2.4854	4.9548	4.2864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.435	C1	C3	H9	120.159
C1	C4	C5	119.435	C1	C4	H10	120.159
C2	C5	C4	119.435	C2	C5	H11	120.159
C2	C6	C3	119.435	C2	C6	H12	120.159
C3	C1	C4	121.131	C3	C1	Cl7	119.435
C3	C6	H12	120.406	C4	C1	Cl7	119.435
C4	C5	H11	120.406	C5	C2	C6	121.131
C5	C2	Cl8	119.435	C5	C4	H10	120.406
C6	C2	Cl8	119.435	C6	C3	H9	120.406

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.630
2	C	0.630
3	C	-0.516
4	C	-0.516
5	C	-0.516
6	C	-0.516
7	Cl	-0.398
8	Cl	-0.398
9	H	0.400
10	H	0.400
11	H	0.400
12	H	0.400

<r²>	463.489
(<r²>)^1/2	21.529

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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