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	hartrees
Energy at 0K	-1148.589312
Energy at 298.15K	-1148.593930
HF Energy	-1148.589312
Nuclear repulsion energy	451.168079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3391	3067	0.00
2	A_g	1778	1608	0.00
3	A_g	1292	1169	0.00
4	A_g	1190	1076	0.00
5	A_g	810	733	0.00
6	A_g	354	320	0.00
7	A_u	1090	986	0.00
8	A_u	459	416	0.00
9	B_1g	927	838	0.00
10	B_1u	3374	3051	3.77
11	B_1u	1649	1491	119.24
12	B_1u	1201	1086	128.60
13	B_1u	1104	999	60.37
14	B_1u	586	530	38.05
15	B_2g	1070	968	0.00
16	B_2g	770	697	0.00
17	B_2g	325	294	0.00
18	B_2u	3389	3065	9.64
19	B_2u	1540	1393	10.00
20	B_2u	1250	1130	2.65
21	B_2u	1170	1058	0.03
22	B_2u	237	215	0.86
23	B_3g	3375	3052	0.00
24	B_3g	1760	1592	0.00
25	B_3g	1437	1299	0.00
26	B_3g	690	624	0.00
27	B_3g	386	349	0.00
28	B_3u	928	840	64.19
29	B_3u	547	495	29.34
30	B_3u	112	101	0.65

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.373
C3	1.202	0.692
C4	-1.202	0.692
C5	-1.202	-0.692
C6	1.202	-0.692
Cl7	0.000	3.115
Cl8	0.000	-3.115
H9	2.128	1.232
H10	-2.128	1.232
H11	-2.128	-1.232
H12	2.128	-1.232

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7453	1.3811	1.3811	2.3887	2.3887	1.7425	4.4877	2.1331	2.1331	3.3641	3.3641
C2	2.7453		2.3887	2.3887	1.3811	1.3811	4.4877	1.7425	3.3641	3.3641	2.1331	2.1331
C3	1.3811	2.3887		2.4034	2.7732	1.3837	2.7049	3.9921	1.0729	3.3738	3.8462	2.1358
C4	1.3811	2.3887	2.4034		1.3837	2.7732	2.7049	3.9921	3.3738	1.0729	2.1358	3.8462
C5	2.3887	1.3811	2.7732	1.3837		2.4034	3.9921	2.7049	3.8462	2.1358	1.0729	3.3738
C6	2.3887	1.3811	1.3837	2.7732	2.4034		3.9921	2.7049	2.1358	3.8462	3.3738	1.0729
Cl7	1.7425	4.4877	2.7049	2.7049	3.9921	3.9921		6.2302	2.8416	2.8416	4.8406	4.8406
Cl8	4.4877	1.7425	3.9921	3.9921	2.7049	2.7049	6.2302		4.8406	4.8406	2.8416	2.8416
H9	2.1331	3.3641	1.0729	3.3738	3.8462	2.1358	2.8416	4.8406		4.2570	4.9191	2.4649
H10	2.1331	3.3641	3.3738	1.0729	2.1358	3.8462	2.8416	4.8406	4.2570		2.4649	4.9191
H11	3.3641	2.1331	3.8462	2.1358	1.0729	3.3738	4.8406	2.8416	4.9191	2.4649		4.2570
H12	3.3641	2.1331	2.1358	3.8462	3.3738	1.0729	4.8406	2.8416	2.4649	4.9191	4.2570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.533	C1	C3	H9	120.210
C1	C4	C5	119.533	C1	C4	H10	120.210
C2	C5	C4	119.533	C2	C5	H11	120.210
C2	C6	C3	119.533	C2	C6	H12	120.210
C3	C1	C4	120.934	C3	C1	Cl7	119.533
C3	C6	H12	120.257	C4	C1	Cl7	119.533
C4	C5	H11	120.257	C5	C2	C6	120.934
C5	C2	Cl8	119.533	C5	C4	H10	120.257
C6	C2	Cl8	119.533	C6	C3	H9	120.257

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

using model chemistry: HF/6-311G*

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	-0.158
2	C	-0.158
3	C	-0.133
4	C	-0.133
5	C	-0.133
6	C	-0.133
7	Cl	-0.097
8	Cl	-0.097
9	H	0.261
10	H	0.261
11	H	0.261
12	H	0.261

<r²>	461.499
(<r²>)^1/2	21.483

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

using model chemistry: HF/6-311G*

States and conformations

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