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	hartrees
Energy at 0K	-1148.633406
Energy at 298.15K	-1148.638042
HF Energy	-1148.633406
Nuclear repulsion energy	452.541411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3365	3057	0.00
2	A_g	1763	1602	0.00
3	A_g	1287	1169	0.00
4	A_g	1188	1079	0.00
5	A_g	808	734	0.00
6	A_g	354	321	0.00
7	A_u	1103	1002	0.00
8	A_u	458	416	0.00
9	B_1g	932	847	0.00
10	B_1u	3345	3039	2.38
11	B_1u	1640	1490	113.34
12	B_1u	1191	1082	89.75
13	B_1u	1040	945	74.45
14	B_1u	585	532	29.76
15	B_2g	1076	978	0.00
16	B_2g	767	697	0.00
17	B_2g	328	298	0.00
18	B_2u	3364	3056	2.55
19	B_2u	1530	1390	9.64
20	B_2u	1238	1125	4.54
21	B_2u	1162	1055	0.03
22	B_2u	238	216	1.21
23	B_3g	3348	3042	0.00
24	B_3g	1744	1585	0.00
25	B_3g	1429	1299	0.00
26	B_3g	685	622	0.00
27	B_3g	385	350	0.00
28	B_3u	940	854	59.71
29	B_3u	550	500	20.13
30	B_3u	112	102	0.58

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.199	0.690
C4	-1.199	0.690
C5	-1.199	-0.690
C6	1.199	-0.690
Cl7	0.000	3.104
Cl8	0.000	-3.104
H9	2.125	1.229
H10	-2.125	1.229
H11	-2.125	-1.229
H12	2.125	-1.229

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7435	1.3787	1.3787	2.3852	2.3852	1.7325	4.4760	2.1294	2.1294	3.3586	3.3586
C2	2.7435		2.3852	2.3852	1.3787	1.3787	4.4760	1.7325	3.3586	3.3586	2.1294	2.1294
C3	1.3787	2.3852		2.3971	2.7664	1.3809	2.6950	3.9795	1.0715	3.3666	3.8379	2.1316
C4	1.3787	2.3852	2.3971		1.3809	2.7664	2.6950	3.9795	3.3666	1.0715	2.1316	3.8379
C5	2.3852	1.3787	2.7664	1.3809		2.3971	3.9795	2.6950	3.8379	2.1316	1.0715	3.3666
C6	2.3852	1.3787	1.3809	2.7664	2.3971		3.9795	2.6950	2.1316	3.8379	3.3666	1.0715
Cl7	1.7325	4.4760	2.6950	2.6950	3.9795	3.9795		6.2084	2.8336	2.8336	4.8264	4.8264
Cl8	4.4760	1.7325	3.9795	3.9795	2.6950	2.6950	6.2084		4.8264	4.8264	2.8336	2.8336
H9	2.1294	3.3586	1.0715	3.3666	3.8379	2.1316	2.8336	4.8264		4.2493	4.9094	2.4588
H10	2.1294	3.3586	3.3666	1.0715	2.1316	3.8379	2.8336	4.8264	4.2493		2.4588	4.9094
H11	3.3586	2.1294	3.8379	2.1316	1.0715	3.3666	4.8264	2.8336	4.9094	2.4588		4.2493
H12	3.3586	2.1294	2.1316	3.8379	3.3666	1.0715	4.8264	2.8336	2.4588	4.9094	4.2493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.616	C1	C3	H9	120.186
C1	C4	C5	119.616	C1	C4	H10	120.186
C2	C5	C4	119.616	C2	C5	H11	120.186
C2	C6	C3	119.616	C2	C6	H12	120.186
C3	C1	C4	120.768	C3	C1	Cl7	119.616
C3	C6	H12	120.198	C4	C1	Cl7	119.616
C4	C5	H11	120.198	C5	C2	C6	120.768
C5	C2	Cl8	119.616	C5	C4	H10	120.198
C6	C2	Cl8	119.616	C6	C3	H9	120.198

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

using model chemistry: HF/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.873
2	C	0.873
3	C	-0.456
4	C	-0.456
5	C	-0.456
6	C	-0.456
7	Cl	-0.238
8	Cl	-0.238
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139

<r²>	458.524
(<r²>)^1/2	21.413

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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