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	hartrees
Energy at 0K	-1149.902876
Energy at 298.15K
HF Energy	-1148.613935
Nuclear repulsion energy	449.254781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3285	3067	0.00
2	A_g	1672	1562	0.00
3	A_g	1225	1144	0.00
4	A_g	1143	1067	0.00
5	A_g	776	725	0.00
6	A_g	337	314	0.00
7	A_u	735	687	0.00
8	A_u	247	231	0.00
9	B_1g	778	727	0.00
10	B_1u	3268	3051	1.15
11	B_1u	1552	1450	98.20
12	B_1u	1142	1066	83.26
13	B_1u	1031	962	56.52
14	B_1u	562	525	23.17
15	B_2g	794	742	0.00
16	B_2g	282	263	0.00
17	B_2g	1419i	1325i	0.00
18	B_2u	3283	3065	1.79
19	B_2u	1455	1359	5.13
20	B_2u	1249	1167	0.47
21	B_2u	1145	1069	4.38
22	B_2u	222	207	0.93
23	B_3g	3269	3052	0.00
24	B_3g	1657	1547	0.00
25	B_3g	1347	1258	0.00
26	B_3g	648	605	0.00
27	B_3g	358	334	0.00
28	B_3u	717	669	67.03
29	B_3u	342	319	5.46
30	B_3u	91	85	0.41

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.207	0.695
C4	-1.207	0.695
C5	-1.207	-0.695
C6	1.207	-0.695
Cl7	0.000	3.128
Cl8	0.000	-3.128
H9	2.138	1.239
H10	-2.138	1.239
H11	-2.138	-1.239
H12	2.138	-1.239

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7580	1.3875	1.3875	2.3995	2.3995	1.7489	4.5069	2.1426	2.1426	3.3803	3.3803
C2	2.7580		2.3995	2.3995	1.3875	1.3875	4.5069	1.7489	3.3803	3.3803	2.1426	2.1426
C3	1.3875	2.3995		2.4141	2.7854	1.3895	2.7161	4.0087	1.0785	3.3891	3.8640	2.1465
C4	1.3875	2.3995	2.4141		1.3895	2.7854	2.7161	4.0087	3.3891	1.0785	2.1465	3.8640
C5	2.3995	1.3875	2.7854	1.3895		2.4141	4.0087	2.7161	3.8640	2.1465	1.0785	3.3891
C6	2.3995	1.3875	1.3895	2.7854	2.4141		4.0087	2.7161	2.1465	3.8640	3.3891	1.0785
Cl7	1.7489	4.5069	2.7161	2.7161	4.0087	4.0087		6.2558	2.8527	2.8527	4.8625	4.8625
Cl8	4.5069	1.7489	4.0087	4.0087	2.7161	2.7161	6.2558		4.8625	4.8625	2.8527	2.8527
H9	2.1426	3.3803	1.0785	3.3891	3.8640	2.1465	2.8527	4.8625		4.2761	4.9425	2.4786
H10	2.1426	3.3803	3.3891	1.0785	2.1465	3.8640	2.8527	4.8625	4.2761		2.4786	4.9425
H11	3.3803	2.1426	3.8640	2.1465	1.0785	3.3891	4.8625	2.8527	4.9425	2.4786		4.2761
H12	3.3803	2.1426	2.1465	3.8640	3.3891	1.0785	4.8625	2.8527	2.4786	4.9425	4.2761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.547	C1	C3	H9	120.131
C1	C4	C5	119.547	C1	C4	H10	120.131
C2	C5	C4	119.547	C2	C5	H11	120.131
C2	C6	C3	119.547	C2	C6	H12	120.131
C3	C1	C4	120.907	C3	C1	Cl7	119.547
C3	C6	H12	120.322	C4	C1	Cl7	119.547
C4	C5	H11	120.322	C5	C2	C6	120.907
C5	C2	Cl8	119.547	C5	C4	H10	120.322
C6	C2	Cl8	119.547	C6	C3	H9	120.322

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

using model chemistry: MP3=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: MP3=FULL/TZVP

States and conformations

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