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	hartrees
Energy at 0K	-233.285667
Energy at 298.15K	-233.294123
HF Energy	-233.285667
Nuclear repulsion energy	216.040129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	3062	0.00
2	A_g	2900	2877	0.00
3	A_g	1706	1692	0.00
4	A_g	1459	1447	0.00
5	A_g	1206	1196	0.00
6	A_g	832	826	0.00
7	A_g	529	525	0.00
8	A_u	1185	1176	0.00
9	A_u	959	951	0.00
10	A_u	369	366	0.00
11	B_1g	3063	3038	0.00
12	B_1g	1367	1356	0.00
13	B_1g	1339	1328	0.00
14	B_1g	1020	1012	0.00
15	B_1g	564	559	0.00
16	B_1u	2902	2879	69.72
17	B_1u	972	964	14.44
18	B_1u	617	612	48.07
19	B_1u	122	121	0.93
20	B_2g	2903	2880	0.00
21	B_2g	977	970	0.00
22	B_2g	951	943	0.00
23	B_2g	392	389	0.00
24	B_2u	3085	3060	107.14
25	B_2u	1662	1649	7.80
26	B_2u	1352	1341	0.67
27	B_2u	1158	1148	0.02
28	B_2u	920	913	0.01
29	B_3g	1196	1187	0.00
30	B_3g	699	693	0.00
31	B_3u	3063	3038	26.21
32	B_3u	2901	2878	115.94
33	B_3u	1464	1452	1.54
34	B_3u	1416	1404	0.29
35	B_3u	947	939	0.14
36	B_3u	867	860	8.48

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.000	0.000
C2	-1.515	0.000	0.000
C3	-0.673	1.264	0.000
C4	0.673	1.264	0.000
C5	-0.673	-1.264	0.000
C6	0.673	-1.264	0.000
H7	1.219	-2.215	0.000
H8	-1.219	-2.215	0.000
H9	1.219	2.215	0.000
H10	-1.219	2.215	0.000
H11	2.195	0.000	0.876
H12	-2.195	0.000	0.876
H13	2.195	0.000	-0.876
H14	-2.195	0.000	-0.876

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0297	2.5268	1.5187	2.5268	1.5187	2.2347	3.5188	2.2347	3.5188	1.1096	3.8123	1.1096	3.8123
C2	3.0297		1.5187	2.5268	1.5187	2.5268	3.5188	2.2347	3.5188	2.2347	3.8123	1.1096	3.8123	1.1096
C3	2.5268	1.5187		1.3462	2.5282	2.8643	3.9605	3.5218	2.1178	1.0966	3.2548	2.1641	3.2548	2.1641
C4	1.5187	2.5268	1.3462		2.8643	2.5282	3.5218	3.9605	1.0966	2.1178	2.1641	3.2548	2.1641	3.2548
C5	2.5268	1.5187	2.5282	2.8643		1.3462	2.1178	1.0966	3.9605	3.5218	3.2548	2.1641	3.2548	2.1641
C6	1.5187	2.5268	2.8643	2.5282	1.3462		1.0966	2.1178	3.5218	3.9605	2.1641	3.2548	2.1641	3.2548
H7	2.2347	3.5188	3.9605	3.5218	2.1178	1.0966		2.4385	4.4301	5.0569	2.5744	4.1634	2.5744	4.1634
H8	3.5188	2.2347	3.5218	3.9605	1.0966	2.1178	2.4385		5.0569	4.4301	4.1634	2.5744	4.1634	2.5744
H9	2.2347	3.5188	2.1178	1.0966	3.9605	3.5218	4.4301	5.0569		2.4385	2.5744	4.1634	2.5744	4.1634
H10	3.5188	2.2347	1.0966	2.1178	3.5218	3.9605	5.0569	4.4301	2.4385		4.1634	2.5744	4.1634	2.5744
H11	1.1096	3.8123	3.2548	2.1641	3.2548	2.1641	2.5744	4.1634	2.5744	4.1634		4.3907	1.7529	4.7277
H12	3.8123	1.1096	2.1641	3.2548	2.1641	3.2548	4.1634	2.5744	4.1634	2.5744	4.3907		4.7277	1.7529
H13	1.1096	3.8123	3.2548	2.1641	3.2548	2.1641	2.5744	4.1634	2.5744	4.1634	1.7529	4.7277		4.3907
H14	3.8123	1.1096	2.1641	3.2548	2.1641	3.2548	4.1634	2.5744	4.1634	2.5744	4.7277	1.7529	4.3907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.659	C1	C4	H9	116.471
C1	C6	C5	123.659	C1	C6	H7	116.471
C2	C3	C4	123.659	C2	C3	H10	116.471
C2	C5	C6	123.659	C2	C5	H8	116.471
C3	C2	C5	112.682	C3	C2	H12	109.871
C3	C2	H14	109.871	C3	C4	H9	119.870
C4	C1	C6	112.682	C4	C1	H11	109.871
C4	C1	H13	109.871	C4	C3	H10	119.870
C5	C2	H12	109.871	C5	C2	H14	109.871
C5	C6	H7	119.870	C6	C1	H11	109.871
C6	C1	H13	109.871	C6	C5	H8	119.870
H11	C1	H13	104.347	H12	C2	H14	104.347

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

using model chemistry: BLYP/6-31G*

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	-0.310
2	C	-0.310
3	C	-0.073
4	C	-0.073
5	C	-0.073
6	C	-0.073
7	H	0.094
8	H	0.094
9	H	0.094
10	H	0.094
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134

<r²>	146.945
(<r²>)^1/2	12.122

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

using model chemistry: BLYP/6-31G*

States and conformations

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