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	hartrees
Energy at 0K	-233.176158
Energy at 298.15K	-233.184652
Nuclear repulsion energy	217.695433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3091	3069	0.00
2	A_g	2909	2889	0.00
3	A_g	1703	1692	0.00
4	A_g	1408	1398	0.00
5	A_g	1189	1181	0.00
6	A_g	849	843	0.00
7	A_g	526	523	0.00
8	A_u	1172	1164	0.00
9	A_u	963	956	0.00
10	A_u	375	372	0.00
11	B_1g	3067	3046	0.00
12	B_1g	1360	1350	0.00
13	B_1g	1318	1309	0.00
14	B_1g	1020	1013	0.00
15	B_1g	563	560	0.00
16	B_1u	2912	2892	37.17
17	B_1u	948	941	22.87
18	B_1u	607	602	62.09
19	B_1u	108	108	0.98
20	B_2g	2914	2894	0.00
21	B_2g	978	972	0.00
22	B_2g	933	926	0.00
23	B_2g	402	399	0.00
24	B_2u	3089	3068	73.01
25	B_2u	1656	1645	7.69
26	B_2u	1337	1327	0.39
27	B_2u	1138	1130	0.12
28	B_2u	931	925	0.11
29	B_3g	1178	1170	0.00
30	B_3g	697	692	0.00
31	B_3u	3067	3045	18.14
32	B_3u	2911	2891	89.77
33	B_3u	1414	1404	10.53
34	B_3u	1395	1385	0.01
35	B_3u	947	940	0.23
36	B_3u	879	873	14.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.000	0.000
C2	-1.498	0.000	0.000
C3	-0.669	1.252	0.000
C4	0.669	1.252	0.000
C5	-0.669	-1.252	0.000
C6	0.669	-1.252	0.000
H7	1.207	-2.203	0.000
H8	-1.207	-2.203	0.000
H9	1.207	2.203	0.000
H10	-1.207	2.203	0.000
H11	2.181	0.000	0.872
H12	-2.181	0.000	0.872
H13	2.181	0.000	-0.872
H14	-2.181	0.000	-0.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9967	2.5026	1.5020	2.5026	1.5020	2.2227	3.4891	2.2227	3.4891	1.1073	3.7812	1.1073	3.7812
C2	2.9967		1.5020	2.5026	1.5020	2.5026	3.4891	2.2227	3.4891	2.2227	3.7812	1.1073	3.7812	1.1073
C3	2.5026	1.5020		1.3372	2.5040	2.8386	3.9317	3.4972	2.1031	1.0933	3.2322	2.1482	3.2322	2.1482
C4	1.5020	2.5026	1.3372		2.8386	2.5040	3.4972	3.9317	1.0933	2.1031	2.1482	3.2322	2.1482	3.2322
C5	2.5026	1.5020	2.5040	2.8386		1.3372	2.1031	1.0933	3.9317	3.4972	3.2322	2.1482	3.2322	2.1482
C6	1.5020	2.5026	2.8386	2.5040	1.3372		1.0933	2.1031	3.4972	3.9317	2.1482	3.2322	2.1482	3.2322
H7	2.2227	3.4891	3.9317	3.4972	2.1031	1.0933		2.4140	4.4070	5.0248	2.5620	4.1344	2.5620	4.1344
H8	3.4891	2.2227	3.4972	3.9317	1.0933	2.1031	2.4140		5.0248	4.4070	4.1344	2.5620	4.1344	2.5620
H9	2.2227	3.4891	2.1031	1.0933	3.9317	3.4972	4.4070	5.0248		2.4140	2.5620	4.1344	2.5620	4.1344
H10	3.4891	2.2227	1.0933	2.1031	3.4972	3.9317	5.0248	4.4070	2.4140		4.1344	2.5620	4.1344	2.5620
H11	1.1073	3.7812	3.2322	2.1482	3.2322	2.1482	2.5620	4.1344	2.5620	4.1344		4.3619	1.7436	4.6975
H12	3.7812	1.1073	2.1482	3.2322	2.1482	3.2322	4.1344	2.5620	4.1344	2.5620	4.3619		4.6975	1.7436
H13	1.1073	3.7812	3.2322	2.1482	3.2322	2.1482	2.5620	4.1344	2.5620	4.1344	1.7436	4.6975		4.3619
H14	3.7812	1.1073	2.1482	3.2322	2.1482	3.2322	4.1344	2.5620	4.1344	2.5620	4.6975	1.7436	4.3619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.534	C1	C4	H9	116.963
C1	C6	C5	123.534	C1	C6	H7	116.963
C2	C3	C4	123.534	C2	C3	H10	116.963
C2	C5	C6	123.534	C2	C5	H8	116.963
C3	C2	C5	112.932	C3	C2	H12	109.912
C3	C2	H14	109.912	C3	C4	H9	119.503
C4	C1	C6	112.932	C4	C1	H11	109.912
C4	C1	H13	109.912	C4	C3	H10	119.503
C5	C2	H12	109.912	C5	C2	H14	109.912
C5	C6	H7	119.503	C6	C1	H11	109.912
C6	C1	H13	109.912	C6	C5	H8	119.503
H11	C1	H13	103.877	H12	C2	H14	103.877

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)

using model chemistry: PBEPBE/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	-0.090
2	C	-0.090
3	C	-0.135
4	C	-0.135
5	C	-0.135
6	C	-0.135
7	H	0.095
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.085
12	H	0.085
13	H	0.085
14	H	0.085

<r²>	145.318
(<r²>)^1/2	12.055

All results from a given calculation for C6H8 (1,4-Cyclohexadiene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)