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	hartrees
Energy at 0K	-231.764800
Energy at 298.15K	-231.773851
Nuclear repulsion energy	217.830332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3380	3042	0.00
2	A_g	3182	2863	0.00
3	A_g	1889	1700	0.00
4	A_g	1639	1475	0.00
5	A_g	1343	1209	0.00
6	A_g	906	815	0.00
7	A_g	587	528	0.00
8	A_u	1337	1203	0.00
9	A_u	1133	1020	0.00
10	A_u	424	382	0.00
11	B_1g	3345	3010	0.00
12	B_1g	1540	1386	0.00
13	B_1g	1512	1361	0.00
14	B_1g	1149	1034	0.00
15	B_1g	627	564	0.00
16	B_1u	3209	2888	101.44
17	B_1u	1113	1002	44.59
18	B_1u	723	650	110.38
19	B_1u	136	122	1.28
20	B_2g	3208	2887	0.00
21	B_2g	1166	1049	0.00
22	B_2g	1072	965	0.00
23	B_2g	447	402	0.00
24	B_2u	3374	3036	135.34
25	B_2u	1847	1662	5.22
26	B_2u	1526	1373	2.91
27	B_2u	1300	1170	0.13
28	B_2u	1017	915	3.86
29	B_3g	1337	1203	0.00
30	B_3g	811	730	0.00
31	B_3u	3345	3010	28.69
32	B_3u	3182	2863	143.39
33	B_3u	1641	1477	11.64
34	B_3u	1570	1413	2.61
35	B_3u	1060	954	1.79
36	B_3u	954	858	12.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.000	0.000
C2	-1.506	0.000	0.000
C3	-0.667	1.258	0.000
C4	0.667	1.258	0.000
C5	-0.667	-1.258	0.000
C6	0.667	-1.258	0.000
H7	1.199	-2.193	0.000
H8	-1.199	-2.193	0.000
H9	1.199	2.193	0.000
H10	-1.199	2.193	0.000
H11	2.164	0.000	0.866
H12	-2.164	0.000	0.866
H13	2.164	0.000	-0.866
H14	-2.164	0.000	-0.866

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0115	2.5102	1.5118	2.5102	1.5118	2.2139	3.4815	2.2139	3.4815	1.0880	3.7705	1.0880	3.7705
C2	3.0115		1.5118	2.5102	1.5118	2.5102	3.4815	2.2139	3.4815	2.2139	3.7705	1.0880	3.7705	1.0880
C3	2.5102	1.5118		1.3335	2.5153	2.8469	3.9221	3.4909	2.0865	1.0756	3.2163	2.1386	3.2163	2.1386
C4	1.5118	2.5102	1.3335		2.8469	2.5153	3.4909	3.9221	1.0756	2.0865	2.1386	3.2163	2.1386	3.2163
C5	2.5102	1.5118	2.5153	2.8469		1.3335	2.0865	1.0756	3.9221	3.4909	3.2163	2.1386	3.2163	2.1386
C6	1.5118	2.5102	2.8469	2.5153	1.3335		1.0756	2.0865	3.4909	3.9221	2.1386	3.2163	2.1386	3.2163
H7	2.2139	3.4815	3.9221	3.4909	2.0865	1.0756		2.3972	4.3850	4.9975	2.5475	4.1065	2.5475	4.1065
H8	3.4815	2.2139	3.4909	3.9221	1.0756	2.0865	2.3972		4.9975	4.3850	4.1065	2.5475	4.1065	2.5475
H9	2.2139	3.4815	2.0865	1.0756	3.9221	3.4909	4.3850	4.9975		2.3972	2.5475	4.1065	2.5475	4.1065
H10	3.4815	2.2139	1.0756	2.0865	3.4909	3.9221	4.9975	4.3850	2.3972		4.1065	2.5475	4.1065	2.5475
H11	1.0880	3.7705	3.2163	2.1386	3.2163	2.1386	2.5475	4.1065	2.5475	4.1065		4.3276	1.7330	4.6617
H12	3.7705	1.0880	2.1386	3.2163	2.1386	3.2163	4.1065	2.5475	4.1065	2.5475	4.3276		4.6617	1.7330
H13	1.0880	3.7705	3.2163	2.1386	3.2163	2.1386	2.5475	4.1065	2.5475	4.1065	1.7330	4.6617		4.3276
H14	3.7705	1.0880	2.1386	3.2163	2.1386	3.2163	4.1065	2.5475	4.1065	2.5475	4.6617	1.7330	4.3276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.709	C1	C4	H9	116.655
C1	C6	C5	123.709	C1	C6	H7	116.655
C2	C3	C4	123.709	C2	C3	H10	116.655
C2	C5	C6	123.709	C2	C5	H8	116.655
C3	C2	C5	112.583	C3	C2	H12	109.612
C3	C2	H14	109.612	C3	C4	H9	119.636
C4	C1	C6	112.583	C4	C1	H11	109.612
C4	C1	H13	109.612	C4	C3	H10	119.636
C5	C2	H12	109.612	C5	C2	H14	109.612
C5	C6	H7	119.636	C6	C1	H11	109.612
C6	C1	H13	109.612	C6	C5	H8	119.636
H11	C1	H13	105.572	H12	C2	H14	105.572

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

using model chemistry: HF/LANL2DZ

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	-0.357
2	C	-0.357
3	C	-0.194
4	C	-0.194
5	C	-0.194
6	C	-0.194
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195
11	H	0.178
12	H	0.178
13	H	0.178
14	H	0.178

<r²>	145.526
(<r²>)^1/2	12.063

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

using model chemistry: HF/LANL2DZ

States and conformations

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