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	hartrees
Energy at 0K	-232.012200
Energy at 298.15K	-232.020714
Nuclear repulsion energy	215.628424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3095	3078	0.00
2	A_g	2915	2899	0.00
3	A_g	1692	1683	0.00
4	A_g	1486	1478	0.00
5	A_g	1238	1231	0.00
6	A_g	815	811	0.00
7	A_g	539	537	0.00
8	A_u	1239	1232	0.00
9	A_u	975	970	0.00
10	A_u	371	369	0.00
11	B_1g	3067	3050	0.00
12	B_1g	1392	1384	0.00
13	B_1g	1341	1333	0.00
14	B_1g	1026	1020	0.00
15	B_1g	574	571	0.00
16	B_1u	2919	2903	52.20
17	B_1u	967	961	14.60
18	B_1u	622	618	74.99
19	B_1u	110	109	0.87
20	B_2g	2920	2904	0.00
21	B_2g	990	985	0.00
22	B_2g	956	951	0.00
23	B_2g	397	395	0.00
24	B_2u	3091	3074	84.70
25	B_2u	1654	1645	3.56
26	B_2u	1349	1341	0.81
27	B_2u	1191	1185	0.17
28	B_2u	905	900	0.22
29	B_3g	1242	1235	0.00
30	B_3g	701	697	0.00
31	B_3u	3067	3050	18.07
32	B_3u	2916	2900	80.71
33	B_3u	1495	1487	3.76
34	B_3u	1432	1424	0.00
35	B_3u	968	962	0.24
36	B_3u	846	841	9.97

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.000	0.000
C2	-1.516	0.000	0.000
C3	-0.672	1.270	0.000
C4	0.672	1.270	0.000
C5	-0.672	-1.270	0.000
C6	0.672	-1.270	0.000
H7	1.220	-2.217	0.000
H8	-1.220	-2.217	0.000
H9	1.220	2.217	0.000
H10	-1.220	2.217	0.000
H11	2.188	0.000	0.884
H12	-2.188	0.000	0.884
H13	2.188	0.000	-0.884
H14	-2.188	0.000	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0322	2.5294	1.5248	2.5294	1.5248	2.2369	3.5214	2.2369	3.5214	1.1103	3.8081	1.1103	3.8081
C2	3.0322		1.5248	2.5294	1.5248	2.5294	3.5214	2.2369	3.5214	2.2369	3.8081	1.1103	3.8081	1.1103
C3	2.5294	1.5248		1.3431	2.5392	2.8725	3.9666	3.5296	2.1154	1.0947	3.2512	2.1663	3.2512	2.1663
C4	1.5248	2.5294	1.3431		2.8725	2.5392	3.5296	3.9666	1.0947	2.1154	2.1663	3.2512	2.1663	3.2512
C5	2.5294	1.5248	2.5392	2.8725		1.3431	2.1154	1.0947	3.9666	3.5296	3.2512	2.1663	3.2512	2.1663
C6	1.5248	2.5294	2.8725	2.5392	1.3431		1.0947	2.1154	3.5296	3.9666	2.1663	3.2512	2.1663	3.2512
H7	2.2369	3.5214	3.9666	3.5296	2.1154	1.0947		2.4393	4.4344	5.0610	2.5758	4.1605	2.5758	4.1605
H8	3.5214	2.2369	3.5296	3.9666	1.0947	2.1154	2.4393		5.0610	4.4344	4.1605	2.5758	4.1605	2.5758
H9	2.2369	3.5214	2.1154	1.0947	3.9666	3.5296	4.4344	5.0610		2.4393	2.5758	4.1605	2.5758	4.1605
H10	3.5214	2.2369	1.0947	2.1154	3.5296	3.9666	5.0610	4.4344	2.4393		4.1605	2.5758	4.1605	2.5758
H11	1.1103	3.8081	3.2512	2.1663	3.2512	2.1663	2.5758	4.1605	2.5758	4.1605		4.3760	1.7679	4.7196
H12	3.8081	1.1103	2.1663	3.2512	2.1663	3.2512	4.1605	2.5758	4.1605	2.5758	4.3760		4.7196	1.7679
H13	1.1103	3.8081	3.2512	2.1663	3.2512	2.1663	2.5758	4.1605	2.5758	4.1605	1.7679	4.7196		4.3760
H14	3.8081	1.1103	2.1663	3.2512	2.1663	3.2512	4.1605	2.5758	4.1605	2.5758	4.7196	1.7679	4.3760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.632	C1	C4	H9	116.322
C1	C6	C5	123.632	C1	C6	H7	116.322
C2	C3	C4	123.632	C2	C3	H10	116.322
C2	C5	C6	123.632	C2	C5	H8	116.322
C3	C2	C5	112.736	C3	C2	H12	109.582
C3	C2	H14	109.582	C3	C4	H9	120.046
C4	C1	C6	112.736	C4	C1	H11	109.582
C4	C1	H13	109.582	C4	C3	H10	120.046
C5	C2	H12	109.582	C5	C2	H14	109.582
C5	C6	H7	120.046	C6	C1	H11	109.582
C6	C1	H13	109.582	C6	C5	H8	120.046
H11	C1	H13	105.525	H12	C2	H14	105.525

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

using model chemistry: BLYP/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
1	C	-0.450
2	C	-0.450
3	C	-0.126
4	C	-0.126
5	C	-0.126
6	C	-0.126
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.194
12	H	0.194
13	H	0.194
14	H	0.194

<r²>	147.476
(<r²>)^1/2	12.144

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

using model chemistry: BLYP/3-21G

States and conformations

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