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	hartrees
Energy at 0K	-1150.972504
Energy at 298.15K	-1150.976751
HF Energy	-1150.972504
Nuclear repulsion energy	451.780476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3225	0.00
2	A_g	1643	1643	0.00
3	A_g	1196	1196	0.00
4	A_g	1132	1132	0.00
5	A_g	766	766	0.00
6	A_g	335	335	0.00
7	A_u	992	992	0.00
8	A_u	420	420	0.00
9	B_1g	838	838	0.00
10	B_1u	3207	3207	1.23
11	B_1u	1515	1515	112.25
12	B_1u	1114	1114	71.89
13	B_1u	961	961	73.83
14	B_1u	561	561	25.52
15	B_2g	973	973	0.00
16	B_2g	714	714	0.00
17	B_2g	303	303	0.00
18	B_2u	3224	3224	0.37
19	B_2u	1433	1433	6.72
20	B_2u	1335	1335	0.06
21	B_2u	1125	1125	6.80
22	B_2u	224	224	0.80
23	B_3g	3211	3211	0.00
24	B_3g	1632	1632	0.00
25	B_3g	1313	1313	0.00
26	B_3g	634	634	0.00
27	B_3g	358	358	0.00
28	B_3u	850	850	51.14
29	B_3u	502	502	18.22
30	B_3u	103	103	0.41

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.204	0.693
C4	-1.204	0.693
C5	-1.204	-0.693
C6	1.204	-0.693
Cl7	0.000	3.103
Cl8	0.000	-3.103
H9	2.138	1.239
H10	-2.138	1.239
H11	-2.138	-1.239
H12	2.138	-1.239

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7563	1.3859	1.3859	2.3955	2.3955	1.7250	4.4813	2.1427	2.1427	3.3799	3.3799
C2	2.7563		2.3955	2.3955	1.3859	1.3859	4.4813	1.7250	3.3799	3.3799	2.1427	2.1427
C3	1.3859	2.3955		2.4089	2.7787	1.3852	2.6947	3.9822	1.0821	3.3871	3.8608	2.1458
C4	1.3859	2.3955	2.4089		1.3852	2.7787	2.6947	3.9822	3.3871	1.0821	2.1458	3.8608
C5	2.3955	1.3859	2.7787	1.3852		2.4089	3.9822	2.6947	3.8608	2.1458	1.0821	3.3871
C6	2.3955	1.3859	1.3852	2.7787	2.4089		3.9822	2.6947	2.1458	3.8608	3.3871	1.0821
Cl7	1.7250	4.4813	2.6947	2.6947	3.9822	3.9822		6.2063	2.8365	2.8365	4.8404	4.8404
Cl8	4.4813	1.7250	3.9822	3.9822	2.6947	2.6947	6.2063		4.8404	4.8404	2.8365	2.8365
H9	2.1427	3.3799	1.0821	3.3871	3.8608	2.1458	2.8365	4.8404		4.2765	4.9429	2.4787
H10	2.1427	3.3799	3.3871	1.0821	2.1458	3.8608	2.8365	4.8404	4.2765		2.4787	4.9429
H11	3.3799	2.1427	3.8608	2.1458	1.0821	3.3871	4.8404	2.8365	4.9429	2.4787		4.2765
H12	3.3799	2.1427	2.1458	3.8608	3.3871	1.0821	4.8404	2.8365	2.4787	4.9429	4.2765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.650	C1	C3	H9	120.000
C1	C4	C5	119.650	C1	C4	H10	120.000
C2	C5	C4	119.650	C2	C5	H11	120.000
C2	C6	C3	119.650	C2	C6	H12	120.000
C3	C1	C4	120.701	C3	C1	Cl7	119.650
C3	C6	H12	120.351	C4	C1	Cl7	119.650
C4	C5	H11	120.351	C5	C2	C6	120.701
C5	C2	Cl8	119.650	C5	C4	H10	120.351
C6	C2	Cl8	119.650	C6	C3	H9	120.351

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

using model chemistry: PBE1PBE/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	1.125
2	C	1.125
3	C	-0.580
4	C	-0.580
5	C	-0.580
6	C	-0.580
7	Cl	-0.199
8	Cl	-0.199
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117

<r²>	458.517
(<r²>)^1/2	21.413

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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