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	hartrees
Energy at 0K	-233.094185
Energy at 298.15K	-233.102647
HF Energy	-233.094185
Nuclear repulsion energy	216.830018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	3058	0.00
2	A_g	2917	2869	0.00
3	A_g	1724	1695	0.00
4	A_g	1446	1422	0.00
5	A_g	1200	1180	0.00
6	A_g	854	840	0.00
7	A_g	527	519	0.00
8	A_u	1181	1161	0.00
9	A_u	955	939	0.00
10	A_u	369	363	0.00
11	B_1g	3085	3034	0.00
12	B_1g	1375	1352	0.00
13	B_1g	1328	1307	0.00
14	B_1g	1032	1015	0.00
15	B_1g	563	554	0.00
16	B_1u	2927	2879	52.10
17	B_1u	963	947	15.69
18	B_1u	612	602	59.15
19	B_1u	122	120	1.04
20	B_2g	2929	2880	0.00
21	B_2g	971	955	0.00
22	B_2g	944	928	0.00
23	B_2g	395	388	0.00
24	B_2u	3107	3055	87.26
25	B_2u	1678	1650	7.19
26	B_2u	1356	1333	0.01
27	B_2u	1149	1130	0.01
28	B_2u	938	923	0.01
29	B_3g	1191	1171	0.00
30	B_3g	697	686	0.00
31	B_3u	3085	3034	19.42
32	B_3u	2919	2871	99.73
33	B_3u	1450	1426	4.52
34	B_3u	1409	1386	0.08
35	B_3u	944	929	0.15
36	B_3u	888	874	11.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.000	0.000
C2	-1.510	0.000	0.000
C3	-0.672	1.257	0.000
C4	0.672	1.257	0.000
C5	-0.672	-1.257	0.000
C6	0.672	-1.257	0.000
H7	1.218	-2.209	0.000
H8	-1.218	-2.209	0.000
H9	1.218	2.209	0.000
H10	-1.218	2.209	0.000
H11	2.189	0.000	0.877
H12	-2.189	0.000	0.877
H13	2.189	0.000	-0.877
H14	-2.189	0.000	-0.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0192	2.5182	1.5105	2.5182	1.5105	2.2283	3.5103	2.2283	3.5103	1.1098	3.8014	1.1098	3.8014
C2	3.0192		1.5105	2.5182	1.5105	2.5182	3.5103	2.2283	3.5103	2.2283	3.8014	1.1098	3.8014	1.1098
C3	2.5182	1.5105		1.3447	2.5143	2.8513	3.9484	3.5091	2.1168	1.0975	3.2463	2.1566	3.2463	2.1566
C4	1.5105	2.5182	1.3447		2.8513	2.5143	3.5091	3.9484	1.0975	2.1168	2.1566	3.2463	2.1566	3.2463
C5	2.5182	1.5105	2.5143	2.8513		1.3447	2.1168	1.0975	3.9484	3.5091	3.2463	2.1566	3.2463	2.1566
C6	1.5105	2.5182	2.8513	2.5143	1.3447		1.0975	2.1168	3.5091	3.9484	2.1566	3.2463	2.1566	3.2463
H7	2.2283	3.5103	3.9484	3.5091	2.1168	1.0975		2.4366	4.4183	5.0457	2.5676	4.1546	2.5676	4.1546
H8	3.5103	2.2283	3.5091	3.9484	1.0975	2.1168	2.4366		5.0457	4.4183	4.1546	2.5676	4.1546	2.5676
H9	2.2283	3.5103	2.1168	1.0975	3.9484	3.5091	4.4183	5.0457		2.4366	2.5676	4.1546	2.5676	4.1546
H10	3.5103	2.2283	1.0975	2.1168	3.5091	3.9484	5.0457	4.4183	2.4366		4.1546	2.5676	4.1546	2.5676
H11	1.1098	3.8014	3.2463	2.1566	3.2463	2.1566	2.5676	4.1546	2.5676	4.1546		4.3782	1.7548	4.7168
H12	3.8014	1.1098	2.1566	3.2463	2.1566	3.2463	4.1546	2.5676	4.1546	2.5676	4.3782		4.7168	1.7548
H13	1.1098	3.8014	3.2463	2.1566	3.2463	2.1566	2.5676	4.1546	2.5676	4.1546	1.7548	4.7168		4.3782
H14	3.8014	1.1098	2.1566	3.2463	2.1566	3.2463	4.1546	2.5676	4.1546	2.5676	4.7168	1.7548	4.3782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.664	C1	C4	H9	116.502
C1	C6	C5	123.664	C1	C6	H7	116.502
C2	C3	C4	123.664	C2	C3	H10	116.502
C2	C5	C6	123.664	C2	C5	H8	116.502
C3	C2	C5	112.672	C3	C2	H12	109.841
C3	C2	H14	109.841	C3	C4	H9	119.834
C4	C1	C6	112.672	C4	C1	H11	109.841
C4	C1	H13	109.841	C4	C3	H10	119.834
C5	C2	H12	109.841	C5	C2	H14	109.841
C5	C6	H7	119.834	C6	C1	H11	109.841
C6	C1	H13	109.841	C6	C5	H8	119.834
H11	C1	H13	104.489	H12	C2	H14	104.489

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.380
2	C	-0.380
3	C	-0.105
4	C	-0.105
5	C	-0.105
6	C	-0.105
7	H	0.129
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.167

<r²>	145.780
(<r²>)^1/2	12.074

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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