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	hartrees
Energy at 0K	-233.297684
Energy at 298.15K	-233.306146
Nuclear repulsion energy	216.128222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3090	3066	0.00
2	A_g	2903	2880	0.00
3	A_g	1702	1689	0.00
4	A_g	1440	1429	0.00
5	A_g	1201	1192	0.00
6	A_g	831	825	0.00
7	A_g	528	524	0.00
8	A_u	1177	1168	0.00
9	A_u	960	953	0.00
10	A_u	369	366	0.00
11	B_1g	3065	3042	0.00
12	B_1g	1360	1350	0.00
13	B_1g	1328	1318	0.00
14	B_1g	1016	1008	0.00
15	B_1g	563	559	0.00
16	B_1u	2906	2884	66.12
17	B_1u	964	956	14.52
18	B_1u	615	610	45.71
19	B_1u	121	120	0.98
20	B_2g	2907	2885	0.00
21	B_2g	976	968	0.00
22	B_2g	944	937	0.00
23	B_2g	391	388	0.00
24	B_2u	3087	3063	99.40
25	B_2u	1658	1646	7.96
26	B_2u	1342	1332	0.56
27	B_2u	1152	1143	0.00
28	B_2u	917	910	0.01
29	B_3g	1187	1178	0.00
30	B_3g	699	693	0.00
31	B_3u	3065	3042	22.97
32	B_3u	2904	2881	111.82
33	B_3u	1445	1434	1.70
34	B_3u	1407	1396	0.25
35	B_3u	944	937	0.18
36	B_3u	865	859	8.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.000	0.000
C2	-1.511	0.000	0.000
C3	-0.672	1.264	0.000
C4	0.672	1.264	0.000
C5	-0.672	-1.264	0.000
C6	0.672	-1.264	0.000
H7	1.216	-2.215	0.000
H8	-1.216	-2.215	0.000
H9	1.216	2.215	0.000
H10	-1.216	2.215	0.000
H11	2.193	0.000	0.875
H12	-2.193	0.000	0.875
H13	2.193	0.000	-0.875
H14	-2.193	0.000	-0.875

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0210	2.5225	1.5166	2.5225	1.5166	2.2347	3.5133	2.2347	3.5133	1.1100	3.8056	1.1100	3.8056
C2	3.0210		1.5166	2.5225	1.5166	2.5225	3.5133	2.2347	3.5133	2.2347	3.8056	1.1100	3.8056	1.1100
C3	2.5225	1.5166		1.3449	2.5280	2.8634	3.9589	3.5215	2.1148	1.0958	3.2519	2.1625	3.2519	2.1625
C4	1.5166	2.5225	1.3449		2.8634	2.5280	3.5215	3.9589	1.0958	2.1148	2.1625	3.2519	2.1625	3.2519
C5	2.5225	1.5166	2.5280	2.8634		1.3449	2.1148	1.0958	3.9589	3.5215	3.2519	2.1625	3.2519	2.1625
C6	1.5166	2.5225	2.8634	2.5280	1.3449		1.0958	2.1148	3.5215	3.9589	2.1625	3.2519	2.1625	3.2519
H7	2.2347	3.5133	3.9589	3.5215	2.1148	1.0958		2.4327	4.4305	5.0544	2.5744	4.1590	2.5744	4.1590
H8	3.5133	2.2347	3.5215	3.9589	1.0958	2.1148	2.4327		5.0544	4.4305	4.1590	2.5744	4.1590	2.5744
H9	2.2347	3.5133	2.1148	1.0958	3.9589	3.5215	4.4305	5.0544		2.4327	2.5744	4.1590	2.5744	4.1590
H10	3.5133	2.2347	1.0958	2.1148	3.5215	3.9589	5.0544	4.4305	2.4327		4.1590	2.5744	4.1590	2.5744
H11	1.1100	3.8056	3.2519	2.1625	3.2519	2.1625	2.5744	4.1590	2.5744	4.1590		4.3862	1.7506	4.7226
H12	3.8056	1.1100	2.1625	3.2519	2.1625	3.2519	4.1590	2.5744	4.1590	2.5744	4.3862		4.7226	1.7506
H13	1.1100	3.8056	3.2519	2.1625	3.2519	2.1625	2.5744	4.1590	2.5744	4.1590	1.7506	4.7226		4.3862
H14	3.8056	1.1100	2.1625	3.2519	2.1625	3.2519	4.1590	2.5744	4.1590	2.5744	4.7226	1.7506	4.3862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.546	C1	C4	H9	116.693
C1	C6	C5	123.546	C1	C6	H7	116.693
C2	C3	C4	123.546	C2	C3	H10	116.693
C2	C5	C6	123.546	C2	C5	H8	116.693
C3	C2	C5	112.907	C3	C2	H12	109.866
C3	C2	H14	109.866	C3	C4	H9	119.760
C4	C1	C6	112.907	C4	C1	H11	109.866
C4	C1	H13	109.866	C4	C3	H10	119.760
C5	C2	H12	109.866	C5	C2	H14	109.866
C5	C6	H7	119.760	C6	C1	H11	109.866
C6	C1	H13	109.866	C6	C5	H8	119.760
H11	C1	H13	104.107	H12	C2	H14	104.107

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

using model chemistry: BLYP/6-31G**

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	-0.214
2	C	-0.214
3	C	-0.042
4	C	-0.042
5	C	-0.042
6	C	-0.042
7	H	0.052
8	H	0.052
9	H	0.052
10	H	0.052
11	H	0.097
12	H	0.097
13	H	0.097
14	H	0.097

<r²>	146.806
(<r²>)^1/2	12.116

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

using model chemistry: BLYP/6-31G**

States and conformations

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