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	hartrees
Energy at 0K	-233.309121
Energy at 298.15K	-233.317537
Nuclear repulsion energy	215.863752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3088	3071	0.00
2	A_g	2905	2889	0.00
3	A_g	1685	1676	0.00
4	A_g	1430	1422	0.00
5	A_g	1196	1189	0.00
6	A_g	826	822	0.00
7	A_g	527	524	0.00
8	A_u	1173	1167	0.00
9	A_u	957	952	0.00
10	A_u	370	368	0.00
11	B_1g	3064	3048	0.00
12	B_1g	1353	1346	0.00
13	B_1g	1323	1316	0.00
14	B_1g	1011	1005	0.00
15	B_1g	562	559	0.00
16	B_1u	2907	2892	44.67
17	B_1u	958	953	29.71
18	B_1u	610	607	73.98
19	B_1u	105	105	1.76
20	B_2g	2909	2894	0.00
21	B_2g	971	966	0.00
22	B_2g	934	929	0.00
23	B_2g	385	383	0.00
24	B_2u	3086	3070	96.94
25	B_2u	1639	1630	14.62
26	B_2u	1334	1327	0.03
27	B_2u	1150	1143	0.00
28	B_2u	913	908	0.07
29	B_3g	1183	1176	0.00
30	B_3g	693	690	0.00
31	B_3u	3064	3048	25.60
32	B_3u	2906	2890	109.07
33	B_3u	1434	1426	6.49
34	B_3u	1398	1390	0.01
35	B_3u	940	935	0.28
36	B_3u	860	855	11.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.000	0.000
C2	-1.513	0.000	0.000
C3	-0.674	1.265	0.000
C4	0.674	1.265	0.000
C5	-0.674	-1.265	0.000
C6	0.674	-1.265	0.000
H7	1.216	-2.218	0.000
H8	-1.216	-2.218	0.000
H9	1.216	2.218	0.000
H10	-1.216	2.218	0.000
H11	2.194	0.000	0.877
H12	-2.194	0.000	0.877
H13	2.194	0.000	-0.877
H14	-2.194	0.000	-0.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0261	2.5268	1.5183	2.5268	1.5183	2.2376	3.5170	2.2376	3.5170	1.1097	3.8088	1.1097	3.8088
C2	3.0261		1.5183	2.5268	1.5183	2.5268	3.5170	2.2376	3.5170	2.2376	3.8088	1.1097	3.8088	1.1097
C3	2.5268	1.5183		1.3481	2.5309	2.8676	3.9633	3.5253	2.1168	1.0960	3.2546	2.1630	3.2546	2.1630
C4	1.5183	2.5268	1.3481		2.8676	2.5309	3.5253	3.9633	1.0960	2.1168	2.1630	3.2546	2.1630	3.2546
C5	2.5268	1.5183	2.5309	2.8676		1.3481	2.1168	1.0960	3.9633	3.5253	3.2546	2.1630	3.2546	2.1630
C6	1.5183	2.5268	2.8676	2.5309	1.3481		1.0960	2.1168	3.5253	3.9633	2.1630	3.2546	2.1630	3.2546
H7	2.2376	3.5170	3.9633	3.5253	2.1168	1.0960		2.4328	4.4358	5.0591	2.5772	4.1611	2.5772	4.1611
H8	3.5170	2.2376	3.5253	3.9633	1.0960	2.1168	2.4328		5.0591	4.4358	4.1611	2.5772	4.1611	2.5772
H9	2.2376	3.5170	2.1168	1.0960	3.9633	3.5253	4.4358	5.0591		2.4328	2.5772	4.1611	2.5772	4.1611
H10	3.5170	2.2376	1.0960	2.1168	3.5253	3.9633	5.0591	4.4358	2.4328		4.1611	2.5772	4.1611	2.5772
H11	1.1097	3.8088	3.2546	2.1630	3.2546	2.1630	2.5772	4.1611	2.5772	4.1611		4.3870	1.7531	4.7243
H12	3.8088	1.1097	2.1630	3.2546	2.1630	3.2546	4.1611	2.5772	4.1611	2.5772	4.3870		4.7243	1.7531
H13	1.1097	3.8088	3.2546	2.1630	3.2546	2.1630	2.5772	4.1611	2.5772	4.1611	1.7531	4.7243		4.3870
H14	3.8088	1.1097	2.1630	3.2546	2.1630	3.2546	4.1611	2.5772	4.1611	2.5772	4.7243	1.7531	4.3870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.545	C1	C4	H9	116.797
C1	C6	C5	123.545	C1	C6	H7	116.797
C2	C3	C4	123.545	C2	C3	H10	116.797
C2	C5	C6	123.545	C2	C5	H8	116.797
C3	C2	C5	112.911	C3	C2	H12	109.807
C3	C2	H14	109.807	C3	C4	H9	119.659
C4	C1	C6	112.911	C4	C1	H11	109.807
C4	C1	H13	109.807	C4	C3	H10	119.659
C5	C2	H12	109.807	C5	C2	H14	109.807
C5	C6	H7	119.659	C6	C1	H11	109.807
C6	C1	H13	109.807	C6	C5	H8	119.659
H11	C1	H13	104.355	H12	C2	H14	104.355

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

using model chemistry: BLYP/6-31+G**

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	-0.616
2	C	-0.616
3	C	0.052
4	C	0.052
5	C	0.052
6	C	0.052
7	H	0.105
8	H	0.105
9	H	0.105
10	H	0.105
11	H	0.151
12	H	0.151
13	H	0.151
14	H	0.151

<r²>	147.918
(<r²>)^1/2	12.162

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

using model chemistry: BLYP/6-31+G**

States and conformations

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