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	hartrees
Energy at 0K	-233.377324
Energy at 298.15K	-233.385831
Nuclear repulsion energy	216.998422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3078	3069	0.00
2	A_g	2899	2890	0.00
3	A_g	1686	1681	0.00
4	A_g	1430	1426	0.00
5	A_g	1201	1198	0.00
6	A_g	827	824	0.00
7	A_g	530	529	0.00
8	A_u	1184	1180	0.00
9	A_u	968	965	0.00
10	A_u	376	375	0.00
11	B_1g	3054	3045	0.00
12	B_1g	1358	1354	0.00
13	B_1g	1331	1327	0.00
14	B_1g	1012	1009	0.00
15	B_1g	567	565	0.00
16	B_1u	2894	2885	49.31
17	B_1u	960	957	22.78
18	B_1u	614	612	58.36
19	B_1u	111	110	0.86
20	B_2g	2896	2887	0.00
21	B_2g	987	984	0.00
22	B_2g	942	940	0.00
23	B_2g	401	399	0.00
24	B_2u	3076	3067	86.17
25	B_2u	1641	1636	7.71
26	B_2u	1336	1332	0.05
27	B_2u	1154	1150	0.10
28	B_2u	913	910	0.05
29	B_3g	1189	1186	0.00
30	B_3g	700	698	0.00
31	B_3u	3054	3045	23.62
32	B_3u	2900	2892	102.32
33	B_3u	1436	1432	6.49
34	B_3u	1405	1401	0.00
35	B_3u	952	950	0.33
36	B_3u	858	856	11.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.000	0.000
C2	-1.505	0.000	0.000
C3	-0.669	1.260	0.000
C4	0.669	1.260	0.000
C5	-0.669	-1.260	0.000
C6	0.669	-1.260	0.000
H7	1.209	-2.208	0.000
H8	-1.209	-2.208	0.000
H9	1.209	2.208	0.000
H10	-1.209	2.208	0.000
H11	2.183	0.000	0.872
H12	-2.183	0.000	0.872
H13	2.183	0.000	-0.872
H14	-2.183	0.000	-0.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0090	2.5121	1.5119	2.5121	1.5119	2.2272	3.4982	2.2272	3.4982	1.1047	3.7892	1.1047	3.7892
C2	3.0090		1.5119	2.5121	1.5119	2.5121	3.4982	2.2272	3.4982	2.2272	3.7892	1.1047	3.7892	1.1047
C3	2.5121	1.5119		1.3376	2.5199	2.8529	3.9434	3.5093	2.1036	1.0909	3.2374	2.1541	3.2374	2.1541
C4	1.5119	2.5121	1.3376		2.8529	2.5199	3.5093	3.9434	1.0909	2.1036	2.1541	3.2374	2.1541	3.2374
C5	2.5121	1.5119	2.5199	2.8529		1.3376	2.1036	1.0909	3.9434	3.5093	3.2374	2.1541	3.2374	2.1541
C6	1.5119	2.5121	2.8529	2.5199	1.3376		1.0909	2.1036	3.5093	3.9434	2.1541	3.2374	2.1541	3.2374
H7	2.2272	3.4982	3.9434	3.5093	2.1036	1.0909		2.4185	4.4151	5.0341	2.5654	4.1401	2.5654	4.1401
H8	3.4982	2.2272	3.5093	3.9434	1.0909	2.1036	2.4185		5.0341	4.4151	4.1401	2.5654	4.1401	2.5654
H9	2.2272	3.4982	2.1036	1.0909	3.9434	3.5093	4.4151	5.0341		2.4185	2.5654	4.1401	2.5654	4.1401
H10	3.4982	2.2272	1.0909	2.1036	3.5093	3.9434	5.0341	4.4151	2.4185		4.1401	2.5654	4.1401	2.5654
H11	1.1047	3.7892	3.2374	2.1541	3.2374	2.1541	2.5654	4.1401	2.5654	4.1401		4.3661	1.7434	4.7013
H12	3.7892	1.1047	2.1541	3.2374	2.1541	3.2374	4.1401	2.5654	4.1401	2.5654	4.3661		4.7013	1.7434
H13	1.1047	3.7892	3.2374	2.1541	3.2374	2.1541	2.5654	4.1401	2.5654	4.1401	1.7434	4.7013		4.3661
H14	3.7892	1.1047	2.1541	3.2374	2.1541	3.2374	4.1401	2.5654	4.1401	2.5654	4.7013	1.7434	4.3661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.556	C1	C4	H9	116.748
C1	C6	C5	123.556	C1	C6	H7	116.748
C2	C3	C4	123.556	C2	C3	H10	116.748
C2	C5	C6	123.556	C2	C5	H8	116.748
C3	C2	C5	112.889	C3	C2	H12	109.848
C3	C2	H14	109.848	C3	C4	H9	119.697
C4	C1	C6	112.889	C4	C1	H11	109.848
C4	C1	H13	109.848	C4	C3	H10	119.697
C5	C2	H12	109.848	C5	C2	H14	109.848
C5	C6	H7	119.697	C6	C1	H11	109.848
C6	C1	H13	109.848	C6	C5	H8	119.697
H11	C1	H13	104.205	H12	C2	H14	104.205

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

using model chemistry: BLYP/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	-0.098
2	C	-0.098
3	C	-0.117
4	C	-0.117
5	C	-0.117
6	C	-0.117
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088
11	H	0.078
12	H	0.078
13	H	0.078
14	H	0.078

<r²>	146.395
(<r²>)^1/2	12.099

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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