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	hartrees
Energy at 0K	-233.415646
Energy at 298.15K	-233.424318
HF Energy	-233.415646
Nuclear repulsion energy	218.714032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3203	3059	0.00
2	A_g	3027	2891	0.00
3	A_g	1787	1707	0.00
4	A_g	1476	1409	0.00
5	A_g	1250	1193	0.00
6	A_g	870	831	0.00
7	A_g	551	526	0.00
8	A_u	1242	1186	0.00
9	A_u	1011	965	0.00
10	A_u	391	373	0.00
11	B_1g	3178	3035	0.00
12	B_1g	1429	1365	0.00
13	B_1g	1383	1321	0.00
14	B_1g	1059	1011	0.00
15	B_1g	586	559	0.00
16	B_1u	3045	2908	35.96
17	B_1u	993	949	33.05
18	B_1u	631	602	74.13
19	B_1u	112	107	1.49
20	B_2g	3047	2910	0.00
21	B_2g	1031	985	0.00
22	B_2g	969	925	0.00
23	B_2g	396	378	0.00
24	B_2u	3201	3057	63.65
25	B_2u	1740	1662	8.29
26	B_2u	1404	1341	0.68
27	B_2u	1205	1151	0.16
28	B_2u	962	919	0.44
29	B_3g	1242	1186	0.00
30	B_3g	727	695	0.00
31	B_3u	3179	3036	14.95
32	B_3u	3028	2892	81.91
33	B_3u	1478	1411	10.36
34	B_3u	1456	1391	1.09
35	B_3u	985	940	0.63
36	B_3u	904	863	13.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	0.000	0.000
C2	-1.491	0.000	0.000
C3	-0.662	1.250	0.000
C4	0.662	1.250	0.000
C5	-0.662	-1.250	0.000
C6	0.662	-1.250	0.000
H7	1.195	-2.195	0.000
H8	-1.195	-2.195	0.000
H9	1.195	2.195	0.000
H10	-1.195	2.195	0.000
H11	2.160	0.000	0.870
H12	-2.160	0.000	0.870
H13	2.160	0.000	-0.870
H14	-2.160	0.000	-0.870

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9815	2.4893	1.4997	2.4893	1.4997	2.2149	3.4685	2.2149	3.4685	1.0971	3.7525	1.0971	3.7525
C2	2.9815		1.4997	2.4893	1.4997	2.4893	3.4685	2.2149	3.4685	2.2149	3.7525	1.0971	3.7525	1.0971
C3	2.4893	1.4997		1.3241	2.4998	2.8288	3.9135	3.4859	2.0835	1.0850	3.2063	2.1357	3.2063	2.1357
C4	1.4997	2.4893	1.3241		2.8288	2.4998	3.4859	3.9135	1.0850	2.0835	2.1357	3.2063	2.1357	3.2063
C5	2.4893	1.4997	2.4998	2.8288		1.3241	2.0835	1.0850	3.9135	3.4859	3.2063	2.1357	3.2063	2.1357
C6	1.4997	2.4893	2.8288	2.4998	1.3241		1.0850	2.0835	3.4859	3.9135	2.1357	3.2063	2.1357	3.2063
H7	2.2149	3.4685	3.9135	3.4859	2.0835	1.0850		2.3895	4.3901	4.9983	2.5506	4.1020	2.5506	4.1020
H8	3.4685	2.2149	3.4859	3.9135	1.0850	2.0835	2.3895		4.9983	4.3901	4.1020	2.5506	4.1020	2.5506
H9	2.2149	3.4685	2.0835	1.0850	3.9135	3.4859	4.3901	4.9983		2.3895	2.5506	4.1020	2.5506	4.1020
H10	3.4685	2.2149	1.0850	2.0835	3.4859	3.9135	4.9983	4.3901	2.3895		4.1020	2.5506	4.1020	2.5506
H11	1.0971	3.7525	3.2063	2.1357	3.2063	2.1357	2.5506	4.1020	2.5506	4.1020		4.3192	1.7392	4.6562
H12	3.7525	1.0971	2.1357	3.2063	2.1357	3.2063	4.1020	2.5506	4.1020	2.5506	4.3192		4.6562	1.7392
H13	1.0971	3.7525	3.2063	2.1357	3.2063	2.1357	2.5506	4.1020	2.5506	4.1020	1.7392	4.6562		4.3192
H14	3.7525	1.0971	2.1357	3.2063	2.1357	3.2063	4.1020	2.5506	4.1020	2.5506	4.6562	1.7392	4.3192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.545	C1	C4	H9	117.047
C1	C6	C5	123.545	C1	C6	H7	117.047
C2	C3	C4	123.545	C2	C3	H10	117.047
C2	C5	C6	123.545	C2	C5	H8	117.047
C3	C2	C5	112.910	C3	C2	H12	109.688
C3	C2	H14	109.688	C3	C4	H9	119.408
C4	C1	C6	112.910	C4	C1	H11	109.688
C4	C1	H13	109.688	C4	C3	H10	119.408
C5	C2	H12	109.688	C5	C2	H14	109.688
C5	C6	H7	119.408	C6	C1	H11	109.688
C6	C1	H13	109.688	C6	C5	H8	119.408
H11	C1	H13	104.869	H12	C2	H14	104.869

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

using model chemistry: wB97X-D/TZVP

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	-0.148
2	C	-0.148
3	C	-0.179
4	C	-0.179
5	C	-0.179
6	C	-0.179
7	H	0.130
8	H	0.130
9	H	0.130
10	H	0.130
11	H	0.123
12	H	0.123
13	H	0.123
14	H	0.123

<r²>	144.045
(<r²>)^1/2	12.002

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

using model chemistry: wB97X-D/TZVP

States and conformations

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