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	hartrees
Energy at 0K	-233.353791
Energy at 298.15K	-233.362259
Nuclear repulsion energy	216.471579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3074	3062	0.00
2	A_g	2895	2884	0.00
3	A_g	1686	1679	0.00
4	A_g	1430	1424	0.00
5	A_g	1197	1192	0.00
6	A_g	826	823	0.00
7	A_g	529	527	0.00
8	A_u	1182	1178	0.00
9	A_u	961	957	0.00
10	A_u	372	370	0.00
11	B_1g	3050	3038	0.00
12	B_1g	1352	1347	0.00
13	B_1g	1326	1321	0.00
14	B_1g	1012	1008	0.00
15	B_1g	565	563	0.00
16	B_1u	2893	2882	62.10
17	B_1u	955	952	23.09
18	B_1u	612	610	63.82
19	B_1u	108	108	0.87
20	B_2g	2894	2883	0.00
21	B_2g	978	974	0.00
22	B_2g	939	935	0.00
23	B_2g	393	392	0.00
24	B_2u	3072	3060	95.17
25	B_2u	1641	1635	7.15
26	B_2u	1332	1327	0.08
27	B_2u	1151	1147	0.04
28	B_2u	912	909	0.06
29	B_3g	1188	1183	0.00
30	B_3g	696	693	0.00
31	B_3u	3049	3038	25.16
32	B_3u	2896	2885	108.20
33	B_3u	1435	1429	5.81
34	B_3u	1398	1392	0.00
35	B_3u	946	943	0.36
36	B_3u	859	855	11.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.000	0.000
C2	-1.508	0.000	0.000
C3	-0.670	1.263	0.000
C4	0.670	1.263	0.000
C5	-0.670	-1.263	0.000
C6	0.670	-1.263	0.000
H7	1.212	-2.213	0.000
H8	-1.212	-2.213	0.000
H9	1.212	2.213	0.000
H10	-1.212	2.213	0.000
H11	2.187	0.000	0.874
H12	-2.187	0.000	0.874
H13	2.187	0.000	-0.874
H14	-2.187	0.000	-0.874

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0153	2.5179	1.5157	2.5179	1.5157	2.2327	3.5067	2.2327	3.5067	1.1074	3.7971	1.1074	3.7971
C2	3.0153		1.5157	2.5179	1.5157	2.5179	3.5067	2.2327	3.5067	2.2327	3.7971	1.1074	3.7971	1.1074
C3	2.5179	1.5157		1.3407	2.5268	2.8605	3.9536	3.5185	2.1088	1.0935	3.2446	2.1591	3.2446	2.1591
C4	1.5157	2.5179	1.3407		2.8605	2.5268	3.5185	3.9536	1.0935	2.1088	2.1591	3.2446	2.1591	3.2446
C5	2.5179	1.5157	2.5268	2.8605		1.3407	2.1088	1.0935	3.9536	3.5185	3.2446	2.1591	3.2446	2.1591
C6	1.5157	2.5179	2.8605	2.5268	1.3407		1.0935	2.1088	3.5185	3.9536	2.1591	3.2446	2.1591	3.2446
H7	2.2327	3.5067	3.9536	3.5185	2.1088	1.0935		2.4249	4.4261	5.0469	2.5715	4.1498	2.5715	4.1498
H8	3.5067	2.2327	3.5185	3.9536	1.0935	2.1088	2.4249		5.0469	4.4261	4.1498	2.5715	4.1498	2.5715
H9	2.2327	3.5067	2.1088	1.0935	3.9536	3.5185	4.4261	5.0469		2.4249	2.5715	4.1498	2.5715	4.1498
H10	3.5067	2.2327	1.0935	2.1088	3.5185	3.9536	5.0469	4.4261	2.4249		4.1498	2.5715	4.1498	2.5715
H11	1.1074	3.7971	3.2446	2.1591	3.2446	2.1591	2.5715	4.1498	2.5715	4.1498		4.3748	1.7485	4.7113
H12	3.7971	1.1074	2.1591	3.2446	2.1591	3.2446	4.1498	2.5715	4.1498	2.5715	4.3748		4.7113	1.7485
H13	1.1074	3.7971	3.2446	2.1591	3.2446	2.1591	2.5715	4.1498	2.5715	4.1498	1.7485	4.7113		4.3748
H14	3.7971	1.1074	2.1591	3.2446	2.1591	3.2446	4.1498	2.5715	4.1498	2.5715	4.7113	1.7485	4.3748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.533	C1	C4	H9	116.747
C1	C6	C5	123.533	C1	C6	H7	116.747
C2	C3	C4	123.533	C2	C3	H10	116.747
C2	C5	C6	123.533	C2	C5	H8	116.747
C3	C2	C5	112.933	C3	C2	H12	109.821
C3	C2	H14	109.821	C3	C4	H9	119.719
C4	C1	C6	112.933	C4	C1	H11	109.821
C4	C1	H13	109.821	C4	C3	H10	119.719
C5	C2	H12	109.821	C5	C2	H14	109.821
C5	C6	H7	119.719	C6	C1	H11	109.821
C6	C1	H13	109.821	C6	C5	H8	119.719
H11	C1	H13	104.271	H12	C2	H14	104.271

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

using model chemistry: BLYP/6-311G**

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	-0.142
2	C	-0.142
3	C	-0.126
4	C	-0.126
5	C	-0.126
6	C	-0.126
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114

<r²>	146.939
(<r²>)^1/2	12.122

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

using model chemistry: BLYP/6-311G**

States and conformations

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