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	hartrees
Energy at 0K	-233.229279
Energy at 298.15K	-233.237970
HF Energy	-233.229279
Nuclear repulsion energy	219.105625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3181	3057	0.00
2	A_g	2999	2882	0.00
3	A_g	1773	1704	0.00
4	A_g	1459	1402	0.00
5	A_g	1227	1179	0.00
6	A_g	877	843	0.00
7	A_g	543	522	0.00
8	A_u	1218	1171	0.00
9	A_u	1012	973	0.00
10	A_u	390	375	0.00
11	B_1g	3156	3034	0.00
12	B_1g	1418	1362	0.00
13	B_1g	1366	1312	0.00
14	B_1g	1052	1011	0.00
15	B_1g	581	559	0.00
16	B_1u	3009	2892	36.01
17	B_1u	987	949	27.21
18	B_1u	632	608	65.02
19	B_1u	119	114	1.01
20	B_2g	3010	2893	0.00
21	B_2g	1030	990	0.00
22	B_2g	966	929	0.00
23	B_2g	416	400	0.00
24	B_2u	3179	3055	65.19
25	B_2u	1725	1658	6.81
26	B_2u	1391	1337	0.50
27	B_2u	1175	1130	0.18
28	B_2u	962	925	0.24
29	B_3g	1221	1173	0.00
30	B_3g	729	700	0.00
31	B_3u	3156	3034	16.10
32	B_3u	3001	2884	83.63
33	B_3u	1463	1406	10.52
34	B_3u	1443	1387	0.57
35	B_3u	980	942	0.45
36	B_3u	909	874	14.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.000	0.000
C2	-1.492	0.000	0.000
C3	-0.663	1.245	0.000
C4	0.663	1.245	0.000
C5	-0.663	-1.245	0.000
C6	0.663	-1.245	0.000
H7	1.200	-2.189	0.000
H8	-1.200	-2.189	0.000
H9	1.200	2.189	0.000
H10	-1.200	2.189	0.000
H11	2.162	0.000	0.869
H12	-2.162	0.000	0.869
H13	2.162	0.000	-0.869
H14	-2.162	0.000	-0.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9844	2.4890	1.4961	2.4890	1.4961	2.2083	3.4694	2.2083	3.4694	1.0973	3.7562	1.0973	3.7562
C2	2.9844		1.4961	2.4890	1.4961	2.4890	3.4694	2.2083	3.4694	2.2083	3.7562	1.0973	3.7562	1.0973
C3	2.4890	1.4961		1.3259	2.4904	2.8214	3.9066	3.4757	2.0879	1.0855	3.2073	2.1338	3.2073	2.1338
C4	1.4961	2.4890	1.3259		2.8214	2.4904	3.4757	3.9066	1.0855	2.0879	2.1338	3.2073	2.1338	3.2073
C5	2.4890	1.4961	2.4904	2.8214		1.3259	2.0879	1.0855	3.9066	3.4757	3.2073	2.1338	3.2073	2.1338
C6	1.4961	2.4890	2.8214	2.4904	1.3259		1.0855	2.0879	3.4757	3.9066	2.1338	3.2073	2.1338	3.2073
H7	2.2083	3.4694	3.9066	3.4757	2.0879	1.0855		2.3992	4.3776	4.9919	2.5441	4.1044	2.5441	4.1044
H8	3.4694	2.2083	3.4757	3.9066	1.0855	2.0879	2.3992		4.9919	4.3776	4.1044	2.5441	4.1044	2.5441
H9	2.2083	3.4694	2.0879	1.0855	3.9066	3.4757	4.3776	4.9919		2.3992	2.5441	4.1044	2.5441	4.1044
H10	3.4694	2.2083	1.0855	2.0879	3.4757	3.9066	4.9919	4.3776	2.3992		4.1044	2.5441	4.1044	2.5441
H11	1.0973	3.7562	3.2073	2.1338	3.2073	2.1338	2.5441	4.1044	2.5441	4.1044		4.3240	1.7384	4.6603
H12	3.7562	1.0973	2.1338	3.2073	2.1338	3.2073	4.1044	2.5441	4.1044	2.5441	4.3240		4.6603	1.7384
H13	1.0973	3.7562	3.2073	2.1338	3.2073	2.1338	2.5441	4.1044	2.5441	4.1044	1.7384	4.6603		4.3240
H14	3.7562	1.0973	2.1338	3.2073	2.1338	3.2073	4.1044	2.5441	4.1044	2.5441	4.6603	1.7384	4.3240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.662	C1	C4	H9	116.711
C1	C6	C5	123.662	C1	C6	H7	116.711
C2	C3	C4	123.662	C2	C3	H10	116.711
C2	C5	C6	123.662	C2	C5	H8	116.711
C3	C2	C5	112.677	C3	C2	H12	109.775
C3	C2	H14	109.775	C3	C4	H9	119.627
C4	C1	C6	112.677	C4	C1	H11	109.775
C4	C1	H13	109.775	C4	C3	H10	119.627
C5	C2	H12	109.775	C5	C2	H14	109.775
C5	C6	H7	119.627	C6	C1	H11	109.775
C6	C1	H13	109.775	C6	C5	H8	119.627
H11	C1	H13	104.766	H12	C2	H14	104.766

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.094
2	C	-0.094
3	C	-0.157
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.090
12	H	0.090
13	H	0.090
14	H	0.090

<r²>	143.567
(<r²>)^1/2	11.982

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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