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	hartrees
Energy at 0K	-1150.127027
Energy at 298.15K	-1150.131348
HF Energy	-1148.649411
Nuclear repulsion energy	451.803243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3104	0.00
2	A_g	1639	1556	0.00
3	A_g	1206	1145	0.00
4	A_g	1139	1082	0.00
5	A_g	769	730	0.00
6	A_g	335	318	0.00
7	A_u	996	946	0.00
8	A_u	427	405	0.00
9	B_1g	853	810	0.00
10	B_1u	3248	3083	0.31
11	B_1u	1518	1441	100.43
12	B_1u	1132	1074	98.72
13	B_1u	1041	988	34.92
14	B_1u	570	541	23.29
15	B_2g	986	936	0.00
16	B_2g	734	697	0.00
17	B_2g	307	292	0.00
18	B_2u	3267	3102	0.12
19	B_2u	1486	1411	0.63
20	B_2u	1410	1339	5.57
21	B_2u	1131	1073	6.56
22	B_2u	222	211	0.78
23	B_3g	3250	3085	0.00
24	B_3g	1627	1544	0.00
25	B_3g	1313	1246	0.00
26	B_3g	636	604	0.00
27	B_3g	353	335	0.00
28	B_3u	869	825	52.02
29	B_3u	509	483	18.69
30	B_3u	104	99	0.37

Atom	y (Å)	z (Å)
C1	0.000	1.377
C2	0.000	-1.377
C3	1.205	0.693
C4	-1.205	0.693
C5	-1.205	-0.693
C6	1.205	-0.693
Cl7	0.000	3.104
Cl8	0.000	-3.104
H9	2.131	1.239
H10	-2.131	1.239
H11	-2.131	-1.239
H12	2.131	-1.239

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7533	1.3856	1.3856	2.3946	2.3946	1.7275	4.4808	2.1353	2.1353	3.3737	3.3737
C2	2.7533		2.3946	2.3946	1.3856	1.3856	4.4808	1.7275	3.3737	3.3737	2.1353	2.1353
C3	1.3856	2.3946		2.4100	2.7798	1.3853	2.6958	3.9835	1.0749	3.3803	3.8547	2.1420
C4	1.3856	2.3946	2.4100		1.3853	2.7798	2.6958	3.9835	3.3803	1.0749	2.1420	3.8547
C5	2.3946	1.3856	2.7798	1.3853		2.4100	3.9835	2.6958	3.8547	2.1420	1.0749	3.3803
C6	2.3946	1.3856	1.3853	2.7798	2.4100		3.9835	2.6958	2.1420	3.8547	3.3803	1.0749
Cl7	1.7275	4.4808	2.6958	2.6958	3.9835	3.9835		6.2083	2.8319	2.8319	4.8376	4.8376
Cl8	4.4808	1.7275	3.9835	3.9835	2.6958	2.6958	6.2083		4.8376	4.8376	2.8319	2.8319
H9	2.1353	3.3737	1.0749	3.3803	3.8547	2.1420	2.8319	4.8376		4.2617	4.9297	2.4778
H10	2.1353	3.3737	3.3803	1.0749	2.1420	3.8547	2.8319	4.8376	4.2617		2.4778	4.9297
H11	3.3737	2.1353	3.8547	2.1420	1.0749	3.3803	4.8376	2.8319	4.9297	2.4778		4.2617
H12	3.3737	2.1353	2.1420	3.8547	3.3803	1.0749	4.8376	2.8319	2.4778	4.9297	4.2617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.579	C1	C3	H9	119.880
C1	C4	C5	119.579	C1	C4	H10	119.880
C2	C5	C4	119.579	C2	C5	H11	119.880
C2	C6	C3	119.579	C2	C6	H12	119.880
C3	C1	C4	120.842	C3	C1	Cl7	119.579
C3	C6	H12	120.542	C4	C1	Cl7	119.579
C4	C5	H11	120.542	C5	C2	C6	120.842
C5	C2	Cl8	119.579	C5	C4	H10	120.542
C6	C2	Cl8	119.579	C6	C3	H9	120.542

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H4Cl2 (1,4-dichlorobenzene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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