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	hartrees
Energy at 0K	-38.624208
Energy at 298.15K	-38.632856
Nuclear repulsion energy	113.362811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	3058	0.00
2	A_g	2948	2872	0.00
3	A_g	1721	1677	0.00
4	A_g	1501	1463	0.00
5	A_g	1230	1198	0.00
6	A_g	842	820	0.00
7	A_g	539	525	0.00
8	A_u	1214	1183	0.00
9	A_u	1004	978	0.00
10	A_u	375	365	0.00
11	B_1g	3104	3025	0.00
12	B_1g	1396	1361	0.00
13	B_1g	1373	1338	0.00
14	B_1g	1060	1033	0.00
15	B_1g	574	559	0.00
16	B_1u	2966	2891	85.63
17	B_1u	1002	976	29.72
18	B_1u	648	631	86.36
19	B_1u	113	110	1.46
20	B_2g	2967	2892	0.00
21	B_2g	1031	1005	0.00
22	B_2g	975	950	0.00
23	B_2g	402	392	0.00
24	B_2u	3133	3053	136.44
25	B_2u	1678	1636	8.13
26	B_2u	1383	1348	0.39
27	B_2u	1186	1156	0.05
28	B_2u	941	917	1.06
29	B_3g	1220	1189	0.00
30	B_3g	729	711	0.00
31	B_3u	3105	3026	30.83
32	B_3u	2949	2873	134.24
33	B_3u	1506	1467	8.08
34	B_3u	1433	1397	0.04
35	B_3u	967	943	0.66
36	B_3u	885	863	12.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.000	0.000
C2	-1.520	0.000	0.000
C3	-0.677	1.271	0.000
C4	0.677	1.271	0.000
C5	-0.677	-1.271	0.000
C6	0.677	-1.271	0.000
H7	1.218	-2.219	0.000
H8	-1.218	-2.219	0.000
H9	1.218	2.219	0.000
H10	-1.218	2.219	0.000
H11	2.194	0.000	0.876
H12	-2.194	0.000	0.876
H13	2.194	0.000	-0.876
H14	-2.194	0.000	-0.876

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0410	2.5385	1.5251	2.5385	1.5251	2.2393	3.5244	2.2393	3.5244	1.1047	3.8164	1.1047	3.8164
C2	3.0410		1.5251	2.5385	1.5251	2.5385	3.5244	2.2393	3.5244	2.2393	3.8164	1.1047	3.8164	1.1047
C3	2.5385	1.5251		1.3542	2.5413	2.8795	3.9707	3.5310	2.1189	1.0915	3.2596	2.1639	3.2596	2.1639
C4	1.5251	2.5385	1.3542		2.8795	2.5413	3.5310	3.9707	1.0915	2.1189	2.1639	3.2596	2.1639	3.2596
C5	2.5385	1.5251	2.5413	2.8795		1.3542	2.1189	1.0915	3.9707	3.5310	3.2596	2.1639	3.2596	2.1639
C6	1.5251	2.5385	2.8795	2.5413	1.3542		1.0915	2.1189	3.5310	3.9707	2.1639	3.2596	2.1639	3.2596
H7	2.2393	3.5244	3.9707	3.5310	2.1189	1.0915		2.4358	4.4375	5.0620	2.5773	4.1631	2.5773	4.1631
H8	3.5244	2.2393	3.5310	3.9707	1.0915	2.1189	2.4358		5.0620	4.4375	4.1631	2.5773	4.1631	2.5773
H9	2.2393	3.5244	2.1189	1.0915	3.9707	3.5310	4.4375	5.0620		2.4358	2.5773	4.1631	2.5773	4.1631
H10	3.5244	2.2393	1.0915	2.1189	3.5310	3.9707	5.0620	4.4375	2.4358		4.1631	2.5773	4.1631	2.5773
H11	1.1047	3.8164	3.2596	2.1639	3.2596	2.1639	2.5773	4.1631	2.5773	4.1631		4.3882	1.7512	4.7247
H12	3.8164	1.1047	2.1639	3.2596	2.1639	3.2596	4.1631	2.5773	4.1631	2.5773	4.3882		4.7247	1.7512
H13	1.1047	3.8164	3.2596	2.1639	3.2596	2.1639	2.5773	4.1631	2.5773	4.1631	1.7512	4.7247		4.3882
H14	3.8164	1.1047	2.1639	3.2596	2.1639	3.2596	4.1631	2.5773	4.1631	2.5773	4.7247	1.7512	4.3882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.575	C1	C4	H9	116.725
C1	C6	C5	123.575	C1	C6	H7	116.725
C2	C3	C4	123.575	C2	C3	H10	116.725
C2	C5	C6	123.575	C2	C5	H8	116.725
C3	C2	C5	112.851	C3	C2	H12	109.707
C3	C2	H14	109.707	C3	C4	H9	119.701
C4	C1	C6	112.851	C4	C1	H11	109.707
C4	C1	H13	109.707	C4	C3	H10	119.701
C5	C2	H12	109.707	C5	C2	H14	109.707
C5	C6	H7	119.701	C6	C1	H11	109.707
C6	C1	H13	109.707	C6	C5	H8	119.701
H11	C1	H13	104.857	H12	C2	H14	104.857

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

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	-0.450
2	C	-0.450
3	C	-0.049
4	C	-0.049
5	C	-0.049
6	C	-0.049
7	H	0.127
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.147

<r²>	122.364
(<r²>)^1/2	11.062

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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