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	hartrees
Energy at 0K	-232.144804
Energy at 298.15K	-232.153486
Nuclear repulsion energy	217.216323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3069	0.00
2	A_g	3002	2896	0.00
3	A_g	1758	1696	0.00
4	A_g	1525	1472	0.00
5	A_g	1272	1227	0.00
6	A_g	844	814	0.00
7	A_g	556	536	0.00
8	A_u	1278	1233	0.00
9	A_u	1023	987	0.00
10	A_u	385	372	0.00
11	B_1g	3153	3042	0.00
12	B_1g	1431	1381	0.00
13	B_1g	1388	1339	0.00
14	B_1g	1060	1023	0.00
15	B_1g	592	571	0.00
16	B_1u	3011	2906	44.85
17	B_1u	999	964	18.19
18	B_1u	645	623	81.72
19	B_1u	112	108	0.85
20	B_2g	3012	2906	0.00
21	B_2g	1040	1003	0.00
22	B_2g	985	951	0.00
23	B_2g	410	396	0.00
24	B_2u	3177	3065	72.74
25	B_2u	1718	1658	2.37
26	B_2u	1394	1345	1.92
27	B_2u	1225	1182	0.36
28	B_2u	937	904	0.45
29	B_3g	1278	1233	0.00
30	B_3g	731	705	0.00
31	B_3u	3154	3043	14.15
32	B_3u	3003	2898	69.25
33	B_3u	1532	1478	5.54
34	B_3u	1472	1420	0.11
35	B_3u	998	963	0.41
36	B_3u	875	845	10.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.000	0.000
C2	-1.505	0.000	0.000
C3	-0.666	1.260	0.000
C4	0.666	1.260	0.000
C5	-0.666	-1.260	0.000
C6	0.666	-1.260	0.000
H7	1.210	-2.202	0.000
H8	-1.210	-2.202	0.000
H9	1.210	2.202	0.000
H10	-1.210	2.202	0.000
H11	2.171	0.000	0.879
H12	-2.171	0.000	0.879
H13	2.171	0.000	-0.879
H14	-2.171	0.000	-0.879

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0110	2.5109	1.5142	2.5109	1.5142	2.2216	3.4957	2.2216	3.4957	1.1022	3.7800	1.1022	3.7800
C2	3.0110		1.5142	2.5109	1.5142	2.5109	3.4957	2.2216	3.4957	2.2216	3.7800	1.1022	3.7800	1.1022
C3	2.5109	1.5142		1.3324	2.5205	2.8510	3.9376	3.5045	2.0989	1.0872	3.2264	2.1505	3.2264	2.1505
C4	1.5142	2.5109	1.3324		2.8510	2.5205	3.5045	3.9376	1.0872	2.0989	2.1505	3.2264	2.1505	3.2264
C5	2.5109	1.5142	2.5205	2.8510		1.3324	2.0989	1.0872	3.9376	3.5045	3.2264	2.1505	3.2264	2.1505
C6	1.5142	2.5109	2.8510	2.5205	1.3324		1.0872	2.0989	3.5045	3.9376	2.1505	3.2264	2.1505	3.2264
H7	2.2216	3.4957	3.9376	3.5045	2.0989	1.0872		2.4193	4.4037	5.0245	2.5582	4.1290	2.5582	4.1290
H8	3.4957	2.2216	3.5045	3.9376	1.0872	2.0989	2.4193		5.0245	4.4037	4.1290	2.5582	4.1290	2.5582
H9	2.2216	3.4957	2.0989	1.0872	3.9376	3.5045	4.4037	5.0245		2.4193	2.5582	4.1290	2.5582	4.1290
H10	3.4957	2.2216	1.0872	2.0989	3.5045	3.9376	5.0245	4.4037	2.4193		4.1290	2.5582	4.1290	2.5582
H11	1.1022	3.7800	3.2264	2.1505	3.2264	2.1505	2.5582	4.1290	2.5582	4.1290		4.3420	1.7572	4.6841
H12	3.7800	1.1022	2.1505	3.2264	2.1505	3.2264	4.1290	2.5582	4.1290	2.5582	4.3420		4.6841	1.7572
H13	1.1022	3.7800	3.2264	2.1505	3.2264	2.1505	2.5582	4.1290	2.5582	4.1290	1.7572	4.6841		4.3420
H14	3.7800	1.1022	2.1505	3.2264	2.1505	3.2264	4.1290	2.5582	4.1290	2.5582	4.6841	1.7572	4.3420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.662	C1	C4	H9	116.347
C1	C6	C5	123.662	C1	C6	H7	116.347
C2	C3	C4	123.662	C2	C3	H10	116.347
C2	C5	C6	123.662	C2	C5	H8	116.347
C3	C2	C5	112.677	C3	C2	H12	109.553
C3	C2	H14	109.553	C3	C4	H9	119.992
C4	C1	C6	112.677	C4	C1	H11	109.553
C4	C1	H13	109.553	C4	C3	H10	119.992
C5	C2	H12	109.553	C5	C2	H14	109.553
C5	C6	H7	119.992	C6	C1	H11	109.553
C6	C1	H13	109.553	C6	C5	H8	119.992
H11	C1	H13	105.714	H12	C2	H14	105.714

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.480	0.199
2	C	-0.480	0.215
3	C	-0.147	-0.238
4	C	-0.147	-0.230
5	C	-0.147	-0.238
6	C	-0.147	-0.230
7	H	0.178	0.124
8	H	0.178	0.124
9	H	0.178	0.124
10	H	0.178	0.124
11	H	0.209	0.008
12	H	0.209	0.005
13	H	0.209	0.008
14	H	0.209	0.005

<r²>	145.584
(<r²>)^1/2	12.066

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

using model chemistry: B3LYP/3-21G

States and conformations

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