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	hartrees
Energy at 0K	-66.065635
Energy at 298.15K	-66.069690
HF Energy	-66.065635
Nuclear repulsion energy	159.597873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3124	0.00
2	A_g	1592	1551	0.00
3	A_g	1200	1169	0.00
4	A_g	1075	1048	0.00
5	A_g	728	709	0.00
6	A_g	314	306	0.00
7	A_u	990	965	0.00
8	A_u	424	414	0.00
9	B_1g	851	830	0.00
10	B_1u	3186	3105	2.34
11	B_1u	1491	1453	106.00
12	B_1u	1083	1055	91.66
13	B_1u	1011	985	100.98
14	B_1u	507	494	40.28
15	B_2g	948	924	0.00
16	B_2g	633	617	0.00
17	B_2g	288	281	0.00
18	B_2u	3203	3121	8.84
19	B_2u	1400	1365	7.08
20	B_2u	1318	1284	1.28
21	B_2u	1119	1090	6.40
22	B_2u	205	200	1.77
23	B_3g	3187	3106	0.00
24	B_3g	1601	1560	0.00
25	B_3g	1316	1282	0.00
26	B_3g	631	615	0.00
27	B_3g	336	328	0.00
28	B_3u	836	815	73.20
29	B_3u	485	473	23.05
30	B_3u	100	97	0.84

Atom	y (Å)	z (Å)
C1	0.000	1.390
C2	0.000	-1.390
C3	1.233	0.707
C4	-1.233	0.707
C5	-1.233	-0.707
C6	1.233	-0.707
Cl7	0.000	3.221
Cl8	0.000	-3.221
H9	2.168	1.257
H10	-2.168	1.257
H11	-2.168	-1.257
H12	2.168	-1.257

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7798	1.4089	1.4089	2.4327	2.4327	1.8311	4.6110	2.1724	2.1724	3.4217	3.4217
C2	2.7798		2.4327	2.4327	1.4089	1.4089	4.6110	1.8311	3.4217	3.4217	2.1724	2.1724
C3	1.4089	2.4327		2.4652	2.8424	1.4149	2.7995	4.1173	1.0852	3.4451	3.9275	2.1759
C4	1.4089	2.4327	2.4652		1.4149	2.8424	2.7995	4.1173	3.4451	1.0852	2.1759	3.9275
C5	2.4327	1.4089	2.8424	1.4149		2.4652	4.1173	2.7995	3.9275	2.1759	1.0852	3.4451
C6	2.4327	1.4089	1.4149	2.8424	2.4652		4.1173	2.7995	2.1759	3.9275	3.4451	1.0852
Cl7	1.8311	4.6110	2.7995	2.7995	4.1173	4.1173		6.4421	2.9257	2.9257	4.9754	4.9754
Cl8	4.6110	1.8311	4.1173	4.1173	2.7995	2.7995	6.4421		4.9754	4.9754	2.9257	2.9257
H9	2.1724	3.4217	1.0852	3.4451	3.9275	2.1759	2.9257	4.9754		4.3367	5.0127	2.5139
H10	2.1724	3.4217	3.4451	1.0852	2.1759	3.9275	2.9257	4.9754	4.3367		2.5139	5.0127
H11	3.4217	2.1724	3.9275	2.1759	1.0852	3.4451	4.9754	2.9257	5.0127	2.5139		4.3367
H12	3.4217	2.1724	2.1759	3.9275	3.4451	1.0852	4.9754	2.9257	2.5139	5.0127	4.3367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.973	C1	C3	H9	120.605
C1	C4	C5	118.973	C1	C4	H10	120.605
C2	C5	C4	118.973	C2	C5	H11	120.605
C2	C6	C3	118.973	C2	C6	H12	120.605
C3	C1	C4	122.055	C3	C1	Cl7	118.973
C3	C6	H12	120.423	C4	C1	Cl7	118.973
C4	C5	H11	120.423	C5	C2	C6	122.055
C5	C2	Cl8	118.973	C5	C4	H10	120.423
C6	C2	Cl8	118.973	C6	C3	H9	120.423

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

using model chemistry: B3LYP/CEP-121G

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	-0.246
2	C	-0.246
3	C	-0.117
4	C	-0.117
5	C	-0.117
6	C	-0.117
7	Cl	0.076
8	Cl	0.076
9	H	0.202
10	H	0.202
11	H	0.202
12	H	0.202

<r²>	256.002
(<r²>)^1/2	16.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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