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	hartrees
Energy at 0K	-1151.445620
Energy at 298.15K	-1151.449881
HF Energy	-1151.445620
Nuclear repulsion energy	450.913004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3079	0.00
2	A_g	1658	1585	0.00
3	A_g	1198	1144	0.00
4	A_g	1137	1087	0.00
5	A_g	766	732	0.00
6	A_g	335	320	0.00
7	A_u	995	951	0.00
8	A_u	416	397	0.00
9	B_1g	853	815	0.00
10	B_1u	3207	3065	0.10
11	B_1u	1524	1456	109.17
12	B_1u	1120	1070	85.18
13	B_1u	1032	986	55.58
14	B_1u	559	534	31.71
15	B_2g	976	932	0.00
16	B_2g	708	676	0.00
17	B_2g	302	289	0.00
18	B_2u	3221	3078	0.06
19	B_2u	1442	1378	7.02
20	B_2u	1309	1251	0.45
21	B_2u	1126	1077	5.64
22	B_2u	219	209	0.91
23	B_3g	3209	3067	0.00
24	B_3g	1658	1585	0.00
25	B_3g	1318	1260	0.00
26	B_3g	640	612	0.00
27	B_3g	352	337	0.00
28	B_3u	861	823	49.58
29	B_3u	503	481	18.23
30	B_3u	103	99	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.206	0.693
C4	-1.206	0.693
C5	-1.206	-0.693
C6	1.206	-0.693
Cl7	0.000	3.111
Cl8	0.000	-3.111
H9	2.136	1.243
H10	-2.136	1.243
H11	-2.136	-1.243
H12	2.136	-1.243

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7482	1.3852	1.3852	2.3934	2.3934	1.7374	4.4856	2.1398	2.1398	3.3782	3.3782
C2	2.7482		2.3934	2.3934	1.3852	1.3852	4.4856	1.7374	3.3782	3.3782	2.1398	2.1398
C3	1.3852	2.3934		2.4124	2.7823	1.3862	2.7025	3.9912	1.0802	3.3870	3.8624	2.1479
C4	1.3852	2.3934	2.4124		1.3862	2.7823	2.7025	3.9912	3.3870	1.0802	2.1479	3.8624
C5	2.3934	1.3852	2.7823	1.3862		2.4124	3.9912	2.7025	3.8624	2.1479	1.0802	3.3870
C6	2.3934	1.3852	1.3862	2.7823	2.4124		3.9912	2.7025	2.1479	3.8624	3.3870	1.0802
Cl7	1.7374	4.4856	2.7025	2.7025	3.9912	3.9912		6.2229	2.8376	2.8376	4.8503	4.8503
Cl8	4.4856	1.7374	3.9912	3.9912	2.7025	2.7025	6.2229		4.8503	4.8503	2.8376	2.8376
H9	2.1398	3.3782	1.0802	3.3870	3.8624	2.1479	2.8376	4.8503		4.2717	4.9426	2.4865
H10	2.1398	3.3782	3.3870	1.0802	2.1479	3.8624	2.8376	4.8503	4.2717		2.4865	4.9426
H11	3.3782	2.1398	3.8624	2.1479	1.0802	3.3870	4.8503	2.8376	4.9426	2.4865		4.2717
H12	3.3782	2.1398	2.1479	3.8624	3.3870	1.0802	4.8503	2.8376	2.4865	4.9426	4.2717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.449	C1	C3	H9	119.935
C1	C4	C5	119.449	C1	C4	H10	119.935
C2	C5	C4	119.449	C2	C5	H11	119.935
C2	C6	C3	119.449	C2	C6	H12	119.935
C3	C1	C4	121.102	C3	C1	Cl7	119.449
C3	C6	H12	120.616	C4	C1	Cl7	119.449
C4	C5	H11	120.616	C5	C2	C6	121.102
C5	C2	Cl8	119.449	C5	C4	H10	120.616
C6	C2	Cl8	119.449	C6	C3	H9	120.616

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

using model chemistry: M06-2X/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	0.725
2	C	0.725
3	C	-0.594
4	C	-0.594
5	C	-0.594
6	C	-0.594
7	Cl	-0.299
8	Cl	-0.299
9	H	0.381
10	H	0.381
11	H	0.381
12	H	0.381

<r²>	460.504
(<r²>)^1/2	21.459

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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