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	hartrees
Energy at 0K	-232.650131
Energy at 298.15K	-232.658721
HF Energy	-231.831518
Nuclear repulsion energy	217.301142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3039	0.00
2	A_g	3026	2882	0.00
3	A_g	1789	1703	0.00
4	A_g	1535	1461	0.00
5	A_g	1257	1197	0.00
6	A_g	877	835	0.00
7	A_g	547	521	0.00
8	A_u	1243	1184	0.00
9	A_u	987	940	0.00
10	A_u	374	356	0.00
11	B_1g	3167	3016	0.00
12	B_1g	1450	1381	0.00
13	B_1g	1403	1337	0.00
14	B_1g	1081	1030	0.00
15	B_1g	582	554	0.00
16	B_1u	3046	2901	54.79
17	B_1u	1030	981	22.43
18	B_1u	644	614	58.06
19	B_1u	103	98	0.59
20	B_2g	3047	2902	0.00
21	B_2g	1024	975	0.00
22	B_2g	974	928	0.00
23	B_2g	371	354	0.00
24	B_2u	3189	3037	81.47
25	B_2u	1746	1662	3.21
26	B_2u	1433	1364	0.05
27	B_2u	1210	1153	0.08
28	B_2u	972	925	0.17
29	B_3g	1250	1191	0.00
30	B_3g	735	700	0.00
31	B_3u	3167	3016	17.72
32	B_3u	3027	2882	81.28
33	B_3u	1536	1463	2.85
34	B_3u	1474	1403	0.09
35	B_3u	987	940	0.82
36	B_3u	923	879	7.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.000	0.000
C2	-1.505	0.000	0.000
C3	-0.670	1.255	0.000
C4	0.670	1.255	0.000
C5	-0.670	-1.255	0.000
C6	0.670	-1.255	0.000
H7	1.209	-2.204	0.000
H8	-1.209	-2.204	0.000
H9	1.209	2.204	0.000
H10	-1.209	2.204	0.000
H11	2.177	0.000	0.875
H12	-2.177	0.000	0.875
H13	2.177	0.000	-0.875
H14	-2.177	0.000	-0.875

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0101	2.5109	1.5077	2.5109	1.5077	2.2238	3.4961	2.2238	3.4961	1.1029	3.7845	1.1029	3.7845
C2	3.0101		1.5077	2.5109	1.5077	2.5109	3.4961	2.2238	3.4961	2.2238	3.7845	1.1029	3.7845	1.1029
C3	2.5109	1.5077		1.3393	2.5103	2.8453	3.9363	3.5009	2.1045	1.0913	3.2317	2.1476	3.2317	2.1476
C4	1.5077	2.5109	1.3393		2.8453	2.5103	3.5009	3.9363	1.0913	2.1045	2.1476	3.2317	2.1476	3.2317
C5	2.5109	1.5077	2.5103	2.8453		1.3393	2.1045	1.0913	3.9363	3.5009	3.2317	2.1476	3.2317	2.1476
C6	1.5077	2.5109	2.8453	2.5103	1.3393		1.0913	2.1045	3.5009	3.9363	2.1476	3.2317	2.1476	3.2317
H7	2.2238	3.4961	3.9363	3.5009	2.1045	1.0913		2.4176	4.4079	5.0274	2.5612	4.1335	2.5612	4.1335
H8	3.4961	2.2238	3.5009	3.9363	1.0913	2.1045	2.4176		5.0274	4.4079	4.1335	2.5612	4.1335	2.5612
H9	2.2238	3.4961	2.1045	1.0913	3.9363	3.5009	4.4079	5.0274		2.4176	2.5612	4.1335	2.5612	4.1335
H10	3.4961	2.2238	1.0913	2.1045	3.5009	3.9363	5.0274	4.4079	2.4176		4.1335	2.5612	4.1335	2.5612
H11	1.1029	3.7845	3.2317	2.1476	3.2317	2.1476	2.5612	4.1335	2.5612	4.1335		4.3539	1.7492	4.6921
H12	3.7845	1.1029	2.1476	3.2317	2.1476	3.2317	4.1335	2.5612	4.1335	2.5612	4.3539		4.6921	1.7492
H13	1.1029	3.7845	3.2317	2.1476	3.2317	2.1476	2.5612	4.1335	2.5612	4.1335	1.7492	4.6921		4.3539
H14	3.7845	1.1029	2.1476	3.2317	2.1476	3.2317	4.1335	2.5612	4.1335	2.5612	4.6921	1.7492	4.3539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.646	C1	C4	H9	116.747
C1	C6	C5	123.646	C1	C6	H7	116.747
C2	C3	C4	123.646	C2	C3	H10	116.747
C2	C5	C6	123.646	C2	C5	H8	116.747
C3	C2	C5	112.707	C3	C2	H12	109.727
C3	C2	H14	109.727	C3	C4	H9	119.607
C4	C1	C6	112.707	C4	C1	H11	109.727
C4	C1	H13	109.727	C4	C3	H10	119.607
C5	C2	H12	109.727	C5	C2	H14	109.727
C5	C6	H7	119.607	C6	C1	H11	109.727
C6	C1	H13	109.727	C6	C5	H8	119.607
H11	C1	H13	104.936	H12	C2	H14	104.936

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

using model chemistry: QCISD/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	-0.353
2	C	-0.353
3	C	-0.176
4	C	-0.176
5	C	-0.176
6	C	-0.176
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.179
11	H	0.173
12	H	0.173
13	H	0.173
14	H	0.173

<r²>	145.742
(<r²>)^1/2	12.072

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

using model chemistry: QCISD/6-31G*

States and conformations

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