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	hartrees
Energy at 0K	-1149.963675
Energy at 298.15K
HF Energy	-1148.612748
Nuclear repulsion energy	447.385049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3230	3088
2	A_g	1624	1553
3	A_g	1203	1150
4	A_g	1112	1063
5	A_g	756	723
6	A_g	328	314
7	A_u	685	655
8	A_u	98	94
9	B_1g	738	706
10	B_1u	3213	3071
11	B_1u	1516	1449
12	B_1u	1115	1066
13	B_1u	1008	963
14	B_1u	548	524
15	B_2g	759	726
16	B_2g	233	222
17	B_2g	1427i	1364i
18	B_2u	3227	3085
19	B_2u	1421	1358
20	B_2u	1285	1228
21	B_2u	1125	1076
22	B_2u	216	206
23	B_3g	3214	3073
24	B_3g	1613	1542
25	B_3g	1322	1264
26	B_3g	633	605
27	B_3g	348	333
28	B_3u	676	646
29	B_3u	274	262
30	B_3u	157	150

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.213	0.698
C4	-1.213	0.698
C5	-1.213	-0.698
C6	1.213	-0.698
Cl7	0.000	3.140
Cl8	0.000	-3.140
H9	2.147	1.245
H10	-2.147	1.245
H11	-2.147	-1.245
H12	2.147	-1.245

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7698	1.3940	1.3940	2.4103	2.4103	1.7552	4.5249	2.1519	2.1519	3.3952	3.3952
C2	2.7698		2.4103	2.4103	1.3940	1.3940	4.5249	1.7552	3.3952	3.3952	2.1519	2.1519
C3	1.3940	2.4103		2.4259	2.7988	1.3959	2.7268	4.0251	1.0828	3.4045	3.8816	2.1559
C4	1.3940	2.4103	2.4259		1.3959	2.7988	2.7268	4.0251	3.4045	1.0828	2.1559	3.8816
C5	2.4103	1.3940	2.7988	1.3959		2.4259	4.0251	2.7268	3.8816	2.1559	1.0828	3.4045
C6	2.4103	1.3940	1.3959	2.7988	2.4259		4.0251	2.7268	2.1559	3.8816	3.4045	1.0828
Cl7	1.7552	4.5249	2.7268	2.7268	4.0251	4.0251		6.2801	2.8640	2.8640	4.8826	4.8826
Cl8	4.5249	1.7552	4.0251	4.0251	2.7268	2.7268	6.2801		4.8826	4.8826	2.8640	2.8640
H9	2.1519	3.3952	1.0828	3.4045	3.8816	2.1559	2.8640	4.8826		4.2947	4.9643	2.4900
H10	2.1519	3.3952	3.4045	1.0828	2.1559	3.8816	2.8640	4.8826	4.2947		2.4900	4.9643
H11	3.3952	2.1519	3.8816	2.1559	1.0828	3.4045	4.8826	2.8640	4.9643	2.4900		4.2947
H12	3.3952	2.1519	2.1559	3.8816	3.4045	1.0828	4.8826	2.8640	2.4900	4.9643	4.2947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.525	C1	C3	H9	120.127
C1	C4	C5	119.525	C1	C4	H10	120.127
C2	C5	C4	119.525	C2	C5	H11	120.127
C2	C6	C3	119.525	C2	C6	H12	120.127
C3	C1	C4	120.950	C3	C1	Cl7	119.525
C3	C6	H12	120.348	C4	C1	Cl7	119.525
C4	C5	H11	120.348	C5	C2	C6	120.950
C5	C2	Cl8	119.525	C5	C4	H10	120.348
C6	C2	Cl8	119.525	C6	C3	H9	120.348

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

using model chemistry: CCSD(T)=FULL/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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All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

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