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	hartrees
Energy at 0K	-231.909043
Energy at 298.15K	-231.918085
Nuclear repulsion energy	219.381662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3308	3006	0.00
2	A_g	3130	2844	0.00
3	A_g	1886	1714	0.00
4	A_g	1599	1452	0.00
5	A_g	1316	1195	0.00
6	A_g	900	818	0.00
7	A_g	579	526	0.00
8	A_u	1326	1205	0.00
9	A_u	1119	1017	0.00
10	A_u	420	382	0.00
11	B_1g	3280	2980	0.00
12	B_1g	1533	1392	0.00
13	B_1g	1480	1345	0.00
14	B_1g	1106	1004	0.00
15	B_1g	615	559	0.00
16	B_1u	3138	2851	51.97
17	B_1u	1090	991	44.75
18	B_1u	695	631	69.84
19	B_1u	147	134	1.12
20	B_2g	3139	2852	0.00
21	B_2g	1143	1039	0.00
22	B_2g	1047	952	0.00
23	B_2g	441	401	0.00
24	B_2u	3306	3004	75.22
25	B_2u	1836	1668	9.35
26	B_2u	1508	1371	0.02
27	B_2u	1268	1152	0.45
28	B_2u	1002	910	0.62
29	B_3g	1326	1205	0.00
30	B_3g	800	727	0.00
31	B_3u	3281	2981	25.92
32	B_3u	3130	2844	107.77
33	B_3u	1600	1453	3.91
34	B_3u	1553	1411	1.48
35	B_3u	1048	952	1.92
36	B_3u	941	855	8.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.000	0.000
C2	-1.490	0.000	0.000
C3	-0.658	1.250	0.000
C4	0.658	1.250	0.000
C5	-0.658	-1.250	0.000
C6	0.658	-1.250	0.000
H7	1.189	-2.186	0.000
H8	-1.189	-2.186	0.000
H9	1.189	2.186	0.000
H10	-1.189	2.186	0.000
H11	2.151	0.000	0.865
H12	-2.151	0.000	0.865
H13	2.151	0.000	-0.865
H14	-2.151	0.000	-0.865

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9810	2.4854	1.5019	2.4854	1.5019	2.2065	3.4577	2.2065	3.4577	1.0882	3.7427	1.0882	3.7427
C2	2.9810		1.5019	2.4854	1.5019	2.4854	3.4577	2.2065	3.4577	2.2065	3.7427	1.0882	3.7427	1.0882
C3	2.4854	1.5019		1.3156	2.4998	2.8249	3.9005	3.4765	2.0702	1.0760	3.1936	2.1307	3.1936	2.1307
C4	1.5019	2.4854	1.3156		2.8249	2.4998	3.4765	3.9005	1.0760	2.0702	2.1307	3.1936	2.1307	3.1936
C5	2.4854	1.5019	2.4998	2.8249		1.3156	2.0702	1.0760	3.9005	3.4765	3.1936	2.1307	3.1936	2.1307
C6	1.5019	2.4854	2.8249	2.4998	1.3156		1.0760	2.0702	3.4765	3.9005	2.1307	3.1936	2.1307	3.1936
H7	2.2065	3.4577	3.9005	3.4765	2.0702	1.0760		2.3774	4.3716	4.9763	2.5400	4.0840	2.5400	4.0840
H8	3.4577	2.2065	3.4765	3.9005	1.0760	2.0702	2.3774		4.9763	4.3716	4.0840	2.5400	4.0840	2.5400
H9	2.2065	3.4577	2.0702	1.0760	3.9005	3.4765	4.3716	4.9763		2.3774	2.5400	4.0840	2.5400	4.0840
H10	3.4577	2.2065	1.0760	2.0702	3.4765	3.9005	4.9763	4.3716	2.3774		4.0840	2.5400	4.0840	2.5400
H11	1.0882	3.7427	3.1936	2.1307	3.1936	2.1307	2.5400	4.0840	2.5400	4.0840		4.3019	1.7298	4.6367
H12	3.7427	1.0882	2.1307	3.1936	2.1307	3.1936	4.0840	2.5400	4.0840	2.5400	4.3019		4.6367	1.7298
H13	1.0882	3.7427	3.1936	2.1307	3.1936	2.1307	2.5400	4.0840	2.5400	4.0840	1.7298	4.6367		4.3019
H14	3.7427	1.0882	2.1307	3.1936	2.1307	3.1936	4.0840	2.5400	4.0840	2.5400	4.6367	1.7298	4.3019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.672	C1	C4	H9	116.762
C1	C6	C5	123.672	C1	C6	H7	116.762
C2	C3	C4	123.672	C2	C3	H10	116.762
C2	C5	C6	123.672	C2	C5	H8	116.762
C3	C2	C5	112.657	C3	C2	H12	109.663
C3	C2	H14	109.663	C3	C4	H9	119.566
C4	C1	C6	112.657	C4	C1	H11	109.663
C4	C1	H13	109.663	C4	C3	H10	119.566
C5	C2	H12	109.663	C5	C2	H14	109.663
C5	C6	H7	119.566	C6	C1	H11	109.663
C6	C1	H13	109.663	C6	C5	H8	119.566
H11	C1	H13	105.266	H12	C2	H14	105.266

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

using model chemistry: HF/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	0.034
2	C	0.034
3	C	-0.236
4	C	-0.236
5	C	-0.236
6	C	-0.236
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104
11	H	0.116
12	H	0.116
13	H	0.116
14	H	0.116

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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