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	hartrees
Energy at 0K	-233.439835
Energy at 298.15K	-233.448440
Nuclear repulsion energy	217.455120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3173	3055	0.00
2	A_g	2987	2875	0.00
3	A_g	1752	1686	0.00
4	A_g	1473	1418	0.00
5	A_g	1228	1182	0.00
6	A_g	858	826	0.00
7	A_g	542	521	0.00
8	A_u	1212	1167	0.00
9	A_u	998	960	0.00
10	A_u	382	368	0.00
11	B_1g	3150	3032	0.00
12	B_1g	1406	1354	0.00
13	B_1g	1365	1314	0.00
14	B_1g	1044	1005	0.00
15	B_1g	578	556	0.00
16	B_1u	2995	2883	40.59
17	B_1u	990	953	33.54
18	B_1u	632	609	76.71
19	B_1u	117	113	1.61
20	B_2g	2997	2885	0.00
21	B_2g	1015	977	0.00
22	B_2g	963	927	0.00
23	B_2g	401	386	0.00
24	B_2u	3171	3053	82.25
25	B_2u	1704	1641	12.54
26	B_2u	1384	1333	0.01
27	B_2u	1181	1137	0.01
28	B_2u	947	911	0.21
29	B_3g	1219	1173	0.00
30	B_3g	720	693	0.00
31	B_3u	3149	3032	20.90
32	B_3u	2988	2877	97.68
33	B_3u	1476	1421	7.41
34	B_3u	1439	1385	0.10
35	B_3u	970	934	0.47
36	B_3u	892	859	11.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.000	0.000
C2	-1.502	0.000	0.000
C3	-0.669	1.256	0.000
C4	0.669	1.256	0.000
C5	-0.669	-1.256	0.000
C6	0.669	-1.256	0.000
H7	1.206	-2.203	0.000
H8	-1.206	-2.203	0.000
H9	1.206	2.203	0.000
H10	-1.206	2.203	0.000
H11	2.177	0.000	0.871
H12	-2.177	0.000	0.871
H13	2.177	0.000	-0.871
H14	-2.177	0.000	-0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0041	2.5081	1.5074	2.5081	1.5074	2.2229	3.4909	2.2229	3.4909	1.1020	3.7807	1.1020	3.7807
C2	3.0041		1.5074	2.5081	1.5074	2.5081	3.4909	2.2229	3.4909	2.2229	3.7807	1.1020	3.7807	1.1020
C3	2.5081	1.5074		1.3376	2.5123	2.8461	3.9345	3.5007	2.1002	1.0887	3.2303	2.1474	3.2303	2.1474
C4	1.5074	2.5081	1.3376		2.8461	2.5123	3.5007	3.9345	1.0887	2.1002	2.1474	3.2303	2.1474	3.2303
C5	2.5081	1.5074	2.5123	2.8461		1.3376	2.1002	1.0887	3.9345	3.5007	3.2303	2.1474	3.2303	2.1474
C6	1.5074	2.5081	2.8461	2.5123	1.3376		1.0887	2.1002	3.5007	3.9345	2.1474	3.2303	2.1474	3.2303
H7	2.2229	3.4909	3.9345	3.5007	2.1002	1.0887		2.4116	4.4062	5.0230	2.5604	4.1298	2.5604	4.1298
H8	3.4909	2.2229	3.5007	3.9345	1.0887	2.1002	2.4116		5.0230	4.4062	4.1298	2.5604	4.1298	2.5604
H9	2.2229	3.4909	2.1002	1.0887	3.9345	3.5007	4.4062	5.0230		2.4116	2.5604	4.1298	2.5604	4.1298
H10	3.4909	2.2229	1.0887	2.1002	3.5007	3.9345	5.0230	4.4062	2.4116		4.1298	2.5604	4.1298	2.5604
H11	1.1020	3.7807	3.2303	2.1474	3.2303	2.1474	2.5604	4.1298	2.5604	4.1298		4.3539	1.7423	4.6896
H12	3.7807	1.1020	2.1474	3.2303	2.1474	3.2303	4.1298	2.5604	4.1298	2.5604	4.3539		4.6896	1.7423
H13	1.1020	3.7807	3.2303	2.1474	3.2303	2.1474	2.5604	4.1298	2.5604	4.1298	1.7423	4.6896		4.3539
H14	3.7807	1.1020	2.1474	3.2303	2.1474	3.2303	4.1298	2.5604	4.1298	2.5604	4.6896	1.7423	4.3539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.558	C1	C4	H9	116.886
C1	C6	C5	123.558	C1	C6	H7	116.886
C2	C3	C4	123.558	C2	C3	H10	116.886
C2	C5	C6	123.558	C2	C5	H8	116.886
C3	C2	C5	112.884	C3	C2	H12	109.788
C3	C2	H14	109.788	C3	C4	H9	119.556
C4	C1	C6	112.884	C4	C1	H11	109.788
C4	C1	H13	109.788	C4	C3	H10	119.556
C5	C2	H12	109.788	C5	C2	H14	109.788
C5	C6	H7	119.556	C6	C1	H11	109.788
C6	C1	H13	109.788	C6	C5	H8	119.556
H11	C1	H13	104.468	H12	C2	H14	104.468

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.589
2	C	-0.589
3	C	0.023
4	C	0.023
5	C	0.023
6	C	0.023
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.153

<r²>	145.880
(<r²>)^1/2	12.078

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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