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	hartrees
Energy at 0K	-233.296252
Energy at 298.15K	-233.304732
Nuclear repulsion energy	215.809959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3079	3084	0.00
2	A_g	2887	2891	0.00
3	A_g	1695	1698	0.00
4	A_g	1395	1397	0.00
5	A_g	1185	1186	0.00
6	A_g	836	837	0.00
7	A_g	526	527	0.00
8	A_u	1167	1169	0.00
9	A_u	961	962	0.00
10	A_u	372	372	0.00
11	B_1g	3054	3059	0.00
12	B_1g	1350	1353	0.00
13	B_1g	1311	1313	0.00
14	B_1g	1015	1017	0.00
15	B_1g	563	564	0.00
16	B_1u	2888	2892	61.13
17	B_1u	947	948	14.82
18	B_1u	612	613	45.21
19	B_1u	121	121	1.02
20	B_2g	2889	2894	0.00
21	B_2g	972	974	0.00
22	B_2g	931	933	0.00
23	B_2g	395	396	0.00
24	B_2u	3077	3082	90.33
25	B_2u	1651	1654	8.09
26	B_2u	1331	1333	0.24
27	B_2u	1138	1140	0.02
28	B_2u	922	923	0.00
29	B_3g	1177	1179	0.00
30	B_3g	699	700	0.00
31	B_3u	3054	3059	23.21
32	B_3u	2888	2892	111.66
33	B_3u	1399	1402	4.55
34	B_3u	1387	1390	0.01
35	B_3u	940	942	0.09
36	B_3u	868	869	11.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.000	0.000
C2	-1.511	0.000	0.000
C3	-0.674	1.264	0.000
C4	0.674	1.264	0.000
C5	-0.674	-1.264	0.000
C6	0.674	-1.264	0.000
H7	1.219	-2.222	0.000
H8	-1.219	-2.222	0.000
H9	1.219	2.222	0.000
H10	-1.219	2.222	0.000
H11	2.200	0.000	0.879
H12	-2.200	0.000	0.879
H13	2.200	0.000	-0.879
H14	-2.200	0.000	-0.879

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0213	2.5238	1.5155	2.5238	1.5155	2.2410	3.5197	2.2410	3.5197	1.1173	3.8134	1.1173	3.8134
C2	3.0213		1.5155	2.5238	1.5155	2.5238	3.5197	2.2410	3.5197	2.2410	3.8134	1.1173	3.8134	1.1173
C3	2.5238	1.5155		1.3480	2.5274	2.8644	3.9665	3.5280	2.1217	1.1024	3.2604	2.1676	3.2604	2.1676
C4	1.5155	2.5238	1.3480		2.8644	2.5274	3.5280	3.9665	1.1024	2.1217	2.1676	3.2604	2.1676	3.2604
C5	2.5238	1.5155	2.5274	2.8644		1.3480	2.1217	1.1024	3.9665	3.5280	3.2604	2.1676	3.2604	2.1676
C6	1.5155	2.5238	2.8644	2.5274	1.3480		1.1024	2.1217	3.5280	3.9665	2.1676	3.2604	2.1676	3.2604
H7	2.2410	3.5197	3.9665	3.5280	2.1217	1.1024		2.4380	4.4439	5.0688	2.5831	4.1713	2.5831	4.1713
H8	3.5197	2.2410	3.5280	3.9665	1.1024	2.1217	2.4380		5.0688	4.4439	4.1713	2.5831	4.1713	2.5831
H9	2.2410	3.5197	2.1217	1.1024	3.9665	3.5280	4.4439	5.0688		2.4380	2.5831	4.1713	2.5831	4.1713
H10	3.5197	2.2410	1.1024	2.1217	3.5280	3.9665	5.0688	4.4439	2.4380		4.1713	2.5831	4.1713	2.5831
H11	1.1173	3.8134	3.2604	2.1676	3.2604	2.1676	2.5831	4.1713	2.5831	4.1713		4.4001	1.7584	4.7384
H12	3.8134	1.1173	2.1676	3.2604	2.1676	3.2604	4.1713	2.5831	4.1713	2.5831	4.4001		4.7384	1.7584
H13	1.1173	3.8134	3.2604	2.1676	3.2604	2.1676	2.5831	4.1713	2.5831	4.1713	1.7584	4.7384		4.4001
H14	3.8134	1.1173	2.1676	3.2604	2.1676	3.2604	4.1713	2.5831	4.1713	2.5831	4.7384	1.7584	4.4001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.507	C1	C4	H9	116.866
C1	C6	C5	123.507	C1	C6	H7	116.866
C2	C3	C4	123.507	C2	C3	H10	116.866
C2	C5	C6	123.507	C2	C5	H8	116.866
C3	C2	C5	112.986	C3	C2	H12	109.915
C3	C2	H14	109.915	C3	C4	H9	119.627
C4	C1	C6	112.986	C4	C1	H11	109.915
C4	C1	H13	109.915	C4	C3	H10	119.627
C5	C2	H12	109.915	C5	C2	H14	109.915
C5	C6	H7	119.627	C6	C1	H11	109.915
C6	C1	H13	109.915	C6	C5	H8	119.627
H11	C1	H13	103.801	H12	C2	H14	103.801

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

using model chemistry: BLYP/cc-pVDZ

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	0.095
2	C	0.095
3	C	-0.013
4	C	-0.013
5	C	-0.013
6	C	-0.013
7	H	-0.051
8	H	-0.051
9	H	-0.051
10	H	-0.051
11	H	0.017
12	H	0.017
13	H	0.017
14	H	0.017

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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