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	hartrees
Energy at 0K	-232.708968
Energy at 298.15K	-232.717577
HF Energy	-231.850856
Nuclear repulsion energy	216.353894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3067	0.00
2	A_g	3038	2907	0.00
3	A_g	1785	1708	0.00
4	A_g	1478	1414	0.00
5	A_g	1226	1173	0.00
6	A_g	875	837	0.00
7	A_g	537	514	0.00
8	A_u	1221	1168	0.00
9	A_u	997	954	0.00
10	A_u	373	357	0.00
11	B_1g	3179	3042	0.00
12	B_1g	1435	1372	0.00
13	B_1g	1366	1307	0.00
14	B_1g	1064	1018	0.00
15	B_1g	573	549	0.00
16	B_1u	3069	2936	49.01
17	B_1u	1002	959	23.83
18	B_1u	637	610	51.99
19	B_1u	114	109	0.72
20	B_2g	3069	2937	0.00
21	B_2g	1009	966	0.00
22	B_2g	968	926	0.00
23	B_2g	373	357	0.00
24	B_2u	3203	3065	69.98
25	B_2u	1744	1668	4.62
26	B_2u	1406	1345	0.04
27	B_2u	1177	1126	0.09
28	B_2u	966	924	0.09
29	B_3g	1228	1175	0.00
30	B_3g	731	699	0.00
31	B_3u	3180	3042	15.15
32	B_3u	3039	2908	82.60
33	B_3u	1480	1416	3.75
34	B_3u	1445	1383	0.21
35	B_3u	970	928	0.47
36	B_3u	915	876	7.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.000	0.000
C2	-1.511	0.000	0.000
C3	-0.673	1.260	0.000
C4	0.673	1.260	0.000
C5	-0.673	-1.260	0.000
C6	0.673	-1.260	0.000
H7	1.213	-2.216	0.000
H8	-1.213	-2.216	0.000
H9	1.213	2.216	0.000
H10	-1.213	2.216	0.000
H11	2.185	0.000	0.881
H12	-2.185	0.000	0.881
H13	2.185	0.000	-0.881
H14	-2.185	0.000	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0227	2.5214	1.5133	2.5214	1.5133	2.2363	3.5116	2.2363	3.5116	1.1092	3.8001	1.1092	3.8001
C2	3.0227		1.5133	2.5214	1.5133	2.5214	3.5116	2.2363	3.5116	2.2363	3.8001	1.1092	3.8001	1.1092
C3	2.5214	1.5133		1.3456	2.5196	2.8564	3.9544	3.5177	2.1141	1.0982	3.2453	2.1566	3.2453	2.1566
C4	1.5133	2.5214	1.3456		2.8564	2.5196	3.5177	3.9544	1.0982	2.1141	2.1566	3.2453	2.1566	3.2453
C5	2.5214	1.5133	2.5196	2.8564		1.3456	2.1141	1.0982	3.9544	3.5177	3.2453	2.1566	3.2453	2.1566
C6	1.5133	2.5214	2.8564	2.5196	1.3456		1.0982	2.1141	3.5177	3.9544	2.1566	3.2453	2.1566	3.2453
H7	2.2363	3.5116	3.9544	3.5177	2.1141	1.0982		2.4250	4.4326	5.0526	2.5757	4.1513	2.5757	4.1513
H8	3.5116	2.2363	3.5177	3.9544	1.0982	2.1141	2.4250		5.0526	4.4326	4.1513	2.5757	4.1513	2.5757
H9	2.2363	3.5116	2.1141	1.0982	3.9544	3.5177	4.4326	5.0526		2.4250	2.5757	4.1513	2.5757	4.1513
H10	3.5116	2.2363	1.0982	2.1141	3.5177	3.9544	5.0526	4.4326	2.4250		4.1513	2.5757	4.1513	2.5757
H11	1.1092	3.8001	3.2453	2.1566	3.2453	2.1566	2.5757	4.1513	2.5757	4.1513		4.3706	1.7620	4.7124
H12	3.8001	1.1092	2.1566	3.2453	2.1566	3.2453	4.1513	2.5757	4.1513	2.5757	4.3706		4.7124	1.7620
H13	1.1092	3.8001	3.2453	2.1566	3.2453	2.1566	2.5757	4.1513	2.5757	4.1513	1.7620	4.7124		4.3706
H14	3.8001	1.1092	2.1566	3.2453	2.1566	3.2453	4.1513	2.5757	4.1513	2.5757	4.7124	1.7620	4.3706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.648	C1	C4	H9	116.919
C1	C6	C5	123.648	C1	C6	H7	116.919
C2	C3	C4	123.648	C2	C3	H10	116.919
C2	C5	C6	123.648	C2	C5	H8	116.919
C3	C2	C5	112.705	C3	C2	H12	109.674
C3	C2	H14	109.674	C3	C4	H9	119.434
C4	C1	C6	112.705	C4	C1	H11	109.674
C4	C1	H13	109.674	C4	C3	H10	119.434
C5	C2	H12	109.674	C5	C2	H14	109.674
C5	C6	H7	119.434	C6	C1	H11	109.674
C6	C1	H13	109.674	C6	C5	H8	119.434
H11	C1	H13	105.168	H12	C2	H14	105.168

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

using model chemistry: CCD/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	0.058
2	C	0.058
3	C	-0.106
4	C	-0.106
5	C	-0.106
6	C	-0.106
7	H	0.025
8	H	0.025
9	H	0.025
10	H	0.025
11	H	0.052
12	H	0.052
13	H	0.052
14	H	0.052

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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