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	hartrees
Energy at 0K	-1148.651976
Energy at 298.15K	-1148.656614
HF Energy	-1148.651976
Nuclear repulsion energy	452.070730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3369	3067	0.00
2	A_g	1764	1606	0.00
3	A_g	1285	1170	0.00
4	A_g	1186	1079	0.00
5	A_g	809	736	0.00
6	A_g	353	321	0.00
7	A_u	1095	997	0.00
8	A_u	453	412	0.00
9	B_1g	931	847	0.00
10	B_1u	3351	3051	2.00
11	B_1u	1640	1493	113.97
12	B_1u	1196	1089	117.86
13	B_1u	1104	1005	44.70
14	B_1u	585	532	34.96
15	B_2g	1073	976	0.00
16	B_2g	770	701	0.00
17	B_2g	325	296	0.00
18	B_2u	3367	3066	2.55
19	B_2u	1530	1393	9.78
20	B_2u	1241	1129	4.80
21	B_2u	1161	1057	0.03
22	B_2u	235	214	1.22
23	B_3g	3352	3052	0.00
24	B_3g	1750	1593	0.00
25	B_3g	1430	1302	0.00
26	B_3g	689	627	0.00
27	B_3g	381	347	0.00
28	B_3u	940	855	58.11
29	B_3u	547	498	21.51
30	B_3u	112	102	0.59

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.199	0.691
C4	-1.199	0.691
C5	-1.199	-0.691
C6	1.199	-0.691
Cl7	0.000	3.109
Cl8	0.000	-3.109
H9	2.124	1.231
H10	-2.124	1.231
H11	-2.124	-1.231
H12	2.124	-1.231

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7399	1.3784	1.3784	2.3842	2.3842	1.7388	4.4786	2.1290	2.1290	3.3579	3.3579
C2	2.7399		2.3842	2.3842	1.3784	1.3784	4.4786	1.7388	3.3579	3.3579	2.1290	2.1290
C3	1.3784	2.3842		2.3988	2.7680	1.3812	2.6992	3.9841	1.0711	3.3674	3.8391	2.1323
C4	1.3784	2.3842	2.3988		1.3812	2.7680	2.6992	3.9841	3.3674	1.0711	2.1323	3.8391
C5	2.3842	1.3784	2.7680	1.3812		2.3988	3.9841	2.6992	3.8391	2.1323	1.0711	3.3674
C6	2.3842	1.3784	1.3812	2.7680	2.3988		3.9841	2.6992	2.1323	3.8391	3.3674	1.0711
Cl7	1.7388	4.4786	2.6992	2.6992	3.9841	3.9841		6.2174	2.8355	2.8355	4.8314	4.8314
Cl8	4.4786	1.7388	3.9841	3.9841	2.6992	2.6992	6.2174		4.8314	4.8314	2.8355	2.8355
H9	2.1290	3.3579	1.0711	3.3674	3.8391	2.1323	2.8355	4.8314		4.2488	4.9101	2.4612
H10	2.1290	3.3579	3.3674	1.0711	2.1323	3.8391	2.8355	4.8314	4.2488		2.4612	4.9101
H11	3.3579	2.1290	3.8391	2.1323	1.0711	3.3674	4.8314	2.8355	4.9101	2.4612		4.2488
H12	3.3579	2.1290	2.1323	3.8391	3.3674	1.0711	4.8314	2.8355	2.4612	4.9101	4.2488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.527	C1	C3	H9	120.198
C1	C4	C5	119.527	C1	C4	H10	120.198
C2	C5	C4	119.527	C2	C5	H11	120.198
C2	C6	C3	119.527	C2	C6	H12	120.198
C3	C1	C4	120.946	C3	C1	Cl7	119.527
C3	C6	H12	120.275	C4	C1	Cl7	119.527
C4	C5	H11	120.275	C5	C2	C6	120.946
C5	C2	Cl8	119.527	C5	C4	H10	120.275
C6	C2	Cl8	119.527	C6	C3	H9	120.275

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

using model chemistry: HF/aug-cc-pVTZ

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	0.936
2	C	0.936
3	C	-0.791
4	C	-0.791
5	C	-0.791
6	C	-0.791
7	Cl	-0.474
8	Cl	-0.474
9	H	0.560
10	H	0.560
11	H	0.560
12	H	0.560

<r²>	459.486
(<r²>)^1/2	21.436

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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