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	hartrees
Energy at 0K	-1149.917974
Energy at 298.15K	-1149.922312
HF Energy	-1148.531891
Nuclear repulsion energy	451.383386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3303	3303	0.00
2	A_g	1674	1674	0.00
3	A_g	1223	1223	0.00
4	A_g	1156	1156	0.00
5	A_g	776	776	0.00
6	A_g	339	339	0.00
7	A_u	982	982	0.00
8	A_u	432	432	0.00
9	B_1g	867	867	0.00
10	B_1u	3287	3287	0.37
11	B_1u	1547	1547	104.87
12	B_1u	1150	1150	88.43
13	B_1u	1039	1039	47.31
14	B_1u	575	575	23.67
15	B_2g	981	981	0.00
16	B_2g	733	733	0.00
17	B_2g	310	310	0.00
18	B_2u	3302	3302	0.02
19	B_2u	1452	1452	8.01
20	B_2u	1273	1273	0.09
21	B_2u	1144	1144	4.27
22	B_2u	227	227	1.14
23	B_3g	3288	3288	0.00
24	B_3g	1662	1662	0.00
25	B_3g	1338	1338	0.00
26	B_3g	645	645	0.00
27	B_3g	363	363	0.00
28	B_3u	865	865	47.17
29	B_3u	511	511	12.27
30	B_3u	107	107	0.69

Atom	y (Å)	z (Å)
C1	0.000	1.376
C2	0.000	-1.376
C3	1.207	0.694
C4	-1.207	0.694
C5	-1.207	-0.694
C6	1.207	-0.694
Cl7	0.000	3.106
Cl8	0.000	-3.106
H9	2.136	1.241
H10	-2.136	1.241
H11	-2.136	-1.241
H12	2.136	-1.241

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7522	1.3863	1.3863	2.3958	2.3958	1.7297	4.4819	2.1404	2.1404	3.3782	3.3782
C2	2.7522		2.3958	2.3958	1.3863	1.3863	4.4819	1.7297	3.3782	3.3782	2.1404	2.1404
C3	1.3863	2.3958		2.4135	2.7838	1.3873	2.6972	3.9865	1.0786	3.3874	3.8623	2.1463
C4	1.3863	2.3958	2.4135		1.3873	2.7838	2.6972	3.9865	3.3874	1.0786	2.1463	3.8623
C5	2.3958	1.3863	2.7838	1.3873		2.4135	3.9865	2.6972	3.8623	2.1463	1.0786	3.3874
C6	2.3958	1.3863	1.3873	2.7838	2.4135		3.9865	2.6972	2.1463	3.8623	3.3874	1.0786
Cl7	1.7297	4.4819	2.6972	2.6972	3.9865	3.9865		6.2117	2.8356	2.8356	4.8433	4.8433
Cl8	4.4819	1.7297	3.9865	3.9865	2.6972	2.6972	6.2117		4.8433	4.8433	2.8356	2.8356
H9	2.1404	3.3782	1.0786	3.3874	3.8623	2.1463	2.8356	4.8433		4.2723	4.9409	2.4819
H10	2.1404	3.3782	3.3874	1.0786	2.1463	3.8623	2.8356	4.8433	4.2723		2.4819	4.9409
H11	3.3782	2.1404	3.8623	2.1463	1.0786	3.3874	4.8433	2.8356	4.9409	2.4819		4.2723
H12	3.3782	2.1404	2.1463	3.8623	3.3874	1.0786	4.8433	2.8356	2.4819	4.9409	4.2723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.489	C1	C3	H9	120.017
C1	C4	C5	119.489	C1	C4	H10	120.017
C2	C5	C4	119.489	C2	C5	H11	120.017
C2	C6	C3	119.489	C2	C6	H12	120.017
C3	C1	C4	121.021	C3	C1	Cl7	119.489
C3	C6	H12	120.494	C4	C1	Cl7	119.489
C4	C5	H11	120.494	C5	C2	C6	121.021
C5	C2	Cl8	119.489	C5	C4	H10	120.494
C6	C2	Cl8	119.489	C6	C3	H9	120.494

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

using model chemistry: MP3=FULL/6-31G(2df,p)

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: MP3=FULL/6-31G(2df,p)

States and conformations

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