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	hartrees
Energy at 0K	-1151.513538
Energy at 298.15K	-1151.517734
HF Energy	-1151.513538
Nuclear repulsion energy	446.578781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3123	0.00
2	A_g	1616	1568	0.00
3	A_g	1187	1152	0.00
4	A_g	1104	1072	0.00
5	A_g	754	732	0.00
6	A_g	329	319	0.00
7	A_u	972	943	0.00
8	A_u	422	409	0.00
9	B_1g	819	795	0.00
10	B_1u	3204	3109	1.05
11	B_1u	1490	1446	108.65
12	B_1u	1096	1064	94.93
13	B_1u	1016	986	62.32
14	B_1u	541	525	37.35
15	B_2g	954	926	0.00
16	B_2g	715	694	0.00
17	B_2g	299	290	0.00
18	B_2u	3217	3121	0.75
19	B_2u	1415	1373	6.24
20	B_2u	1324	1285	0.29
21	B_2u	1119	1085	6.24
22	B_2u	220	213	0.86
23	B_3g	3205	3110	0.00
24	B_3g	1616	1568	0.00
25	B_3g	1300	1262	0.00
26	B_3g	636	617	0.00
27	B_3g	354	344	0.00
28	B_3u	833	809	48.67
29	B_3u	498	484	20.21
30	B_3u	102	99	0.51

Atom	y (Å)	z (Å)
C1	0.000	1.384
C2	0.000	-1.384
C3	1.216	0.699
C4	-1.216	0.699
C5	-1.216	-0.699
C6	1.216	-0.699
Cl7	0.000	3.144
Cl8	0.000	-3.144
H9	2.156	1.249
H10	-2.156	1.249
H11	-2.156	-1.249
H12	2.156	-1.249

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7674	1.3957	1.3957	2.4116	2.4116	1.7606	4.5280	2.1598	2.1598	3.4022	3.4022
C2	2.7674		2.4116	2.4116	1.3957	1.3957	4.5280	1.7606	3.4022	3.4022	2.1598	2.1598
C3	1.3957	2.4116		2.4323	2.8052	1.3976	2.7312	4.0309	1.0885	3.4163	3.8937	2.1621
C4	1.3957	2.4116	2.4323		1.3976	2.8052	2.7312	4.0309	3.4163	1.0885	2.1621	3.8937
C5	2.4116	1.3957	2.8052	1.3976		2.4323	4.0309	2.7312	3.8937	2.1621	1.0885	3.4163
C6	2.4116	1.3957	1.3976	2.8052	2.4323		4.0309	2.7312	2.1621	3.8937	3.4163	1.0885
Cl7	1.7606	4.5280	2.7312	2.7312	4.0309	4.0309		6.2886	2.8707	2.8707	4.8932	4.8932
Cl8	4.5280	1.7606	4.0309	4.0309	2.7312	2.7312	6.2886		4.8932	4.8932	2.8707	2.8707
H9	2.1598	3.4022	1.0885	3.4163	3.8937	2.1621	2.8707	4.8932		4.3112	4.9821	2.4970
H10	2.1598	3.4022	3.4163	1.0885	2.1621	3.8937	2.8707	4.8932	4.3112		2.4970	4.9821
H11	3.4022	2.1598	3.8937	2.1621	1.0885	3.4163	4.8932	2.8707	4.9821	2.4970		4.3112
H12	3.4022	2.1598	2.1621	3.8937	3.4163	1.0885	4.8932	2.8707	2.4970	4.9821	4.3112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.387	C1	C3	H9	120.280
C1	C4	C5	119.387	C1	C4	H10	120.280
C2	C5	C4	119.387	C2	C5	H11	120.280
C2	C6	C3	119.387	C2	C6	H12	120.280
C3	C1	C4	121.226	C3	C1	Cl7	119.387
C3	C6	H12	120.333	C4	C1	Cl7	119.387
C4	C5	H11	120.333	C5	C2	C6	121.226
C5	C2	Cl8	119.387	C5	C4	H10	120.333
C6	C2	Cl8	119.387	C6	C3	H9	120.333

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-0.302
2	C	-0.302
3	C	0.998
4	C	0.998
5	C	0.998
6	C	0.998
7	Cl	-0.204
8	Cl	-0.204
9	H	-0.745
10	H	-0.745
11	H	-0.745
12	H	-0.745

<r²>	469.325
(<r²>)^1/2	21.664

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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