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	hartrees
Energy at 0K	-38.684763
Energy at 298.15K	-38.693295
Nuclear repulsion energy	113.844023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3142	3046	0.00
2	A_g	2971	2880	0.00
3	A_g	1725	1672	0.00
4	A_g	1483	1438	0.00
5	A_g	1214	1177	0.00
6	A_g	841	815	0.00
7	A_g	531	515	0.00
8	A_u	1209	1172	0.00
9	A_u	981	951	0.00
10	A_u	372	360	0.00
11	B_1g	3117	3022	0.00
12	B_1g	1397	1354	0.00
13	B_1g	1352	1311	0.00
14	B_1g	1029	998	0.00
15	B_1g	566	549	0.00
16	B_1u	2980	2889	75.82
17	B_1u	983	953	31.55
18	B_1u	626	607	72.08
19	B_1u	117	113	1.21
20	B_2g	2981	2890	0.00
21	B_2g	1002	971	0.00
22	B_2g	959	930	0.00
23	B_2g	395	383	0.00
24	B_2u	3140	3044	115.11
25	B_2u	1677	1626	9.65
26	B_2u	1377	1335	0.19
27	B_2u	1169	1133	0.01
28	B_2u	931	903	0.21
29	B_3g	1217	1180	0.00
30	B_3g	713	691	0.00
31	B_3u	3117	3022	32.12
32	B_3u	2972	2881	128.83
33	B_3u	1486	1441	3.88
34	B_3u	1425	1382	0.03
35	B_3u	957	928	0.87
36	B_3u	878	851	9.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.000	0.000
C2	-1.512	0.000	0.000
C3	-0.672	1.265	0.000
C4	0.672	1.265	0.000
C5	-0.672	-1.265	0.000
C6	0.672	-1.265	0.000
H7	1.210	-2.215	0.000
H8	-1.210	-2.215	0.000
H9	1.210	2.215	0.000
H10	-1.210	2.215	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		3.0237	2.5232	1.5184	2.5232	1.5184	2.2350	3.5092	2.2350	3.5092	1.1041	3.8003	1.1041	3.8003
C2	3.0237		1.5184	2.5232	1.5184	2.5232	3.5092	2.2350	3.5092	2.2350	3.8003	1.1041	3.8003	1.1041
C3	2.5232	1.5184		1.3431	2.5293	2.8638	3.9555	3.5206	2.1080	1.0920	3.2453	2.1583	3.2453	2.1583
C4	1.5184	2.5232	1.3431		2.8638	2.5293	3.5206	3.9555	1.0920	2.1080	2.1583	3.2453	2.1583	3.2453
C5	2.5232	1.5184	2.5293	2.8638		1.3431	2.1080	1.0920	3.9555	3.5206	3.2453	2.1583	3.2453	2.1583
C6	1.5184	2.5232	2.8638	2.5293	1.3431		1.0920	2.1080	3.5206	3.9555	2.1583	3.2453	2.1583	3.2453
H7	2.2350	3.5092	3.9555	3.5206	2.1080	1.0920		2.4206	4.4291	5.0473	2.5731	4.1481	2.5731	4.1481
H8	3.5092	2.2350	3.5206	3.9555	1.0920	2.1080	2.4206		5.0473	4.4291	4.1481	2.5731	4.1481	2.5731
H9	2.2350	3.5092	2.1080	1.0920	3.9555	3.5206	4.4291	5.0473		2.4206	2.5731	4.1481	2.5731	4.1481
H10	3.5092	2.2350	1.0920	2.1080	3.5206	3.9555	5.0473	4.4291	2.4206		4.1481	2.5731	4.1481	2.5731
H11	1.1041	3.8003	3.2453	2.1583	3.2453	2.1583	2.5731	4.1481	2.5731	4.1481		4.3731	1.7480	4.7095
H12	3.8003	1.1041	2.1583	3.2453	2.1583	3.2453	4.1481	2.5731	4.1481	2.5731	4.3731		4.7095	1.7480
H13	1.1041	3.8003	3.2453	2.1583	3.2453	2.1583	2.5731	4.1481	2.5731	4.1481	1.7480	4.7095		4.3731
H14	3.8003	1.1041	2.1583	3.2453	2.1583	3.2453	4.1481	2.5731	4.1481	2.5731	4.7095	1.7480	4.3731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.603	C1	C4	H9	116.835
C1	C6	C5	123.603	C1	C6	H7	116.835
C2	C3	C4	123.603	C2	C3	H10	116.835
C2	C5	C6	123.603	C2	C5	H8	116.835
C3	C2	C5	112.793	C3	C2	H12	109.766
C3	C2	H14	109.766	C3	C4	H9	119.562
C4	C1	C6	112.793	C4	C1	H11	109.766
C4	C1	H13	109.766	C4	C3	H10	119.562
C5	C2	H12	109.766	C5	C2	H14	109.766
C5	C6	H7	119.562	C6	C1	H11	109.766
C6	C1	H13	109.766	C6	C5	H8	119.562
H11	C1	H13	104.670	H12	C2	H14	104.670

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

using model chemistry: B3LYP/CEP-121G*

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	-0.344
2	C	-0.344
3	C	-0.155
4	C	-0.155
5	C	-0.155
6	C	-0.155
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169
11	H	0.159
12	H	0.159
13	H	0.159
14	H	0.159

<r²>	121.366
(<r²>)^1/2	11.017

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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