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	hartrees
Energy at 0K	-233.343132
Energy at 298.15K	-233.351752
Nuclear repulsion energy	218.060867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	3053	0.00
2	A_g	3001	2876	0.00
3	A_g	1779	1705	0.00
4	A_g	1471	1410	0.00
5	A_g	1230	1179	0.00
6	A_g	872	836	0.00
7	A_g	540	518	0.00
8	A_u	1215	1164	0.00
9	A_u	1000	958	0.00
10	A_u	382	366	0.00
11	B_1g	3162	3030	0.00
12	B_1g	1416	1357	0.00
13	B_1g	1362	1305	0.00
14	B_1g	1052	1009	0.00
15	B_1g	577	553	0.00
16	B_1u	3018	2893	51.33
17	B_1u	988	947	19.89
18	B_1u	631	605	59.60
19	B_1u	121	116	1.02
20	B_2g	3019	2894	0.00
21	B_2g	1016	974	0.00
22	B_2g	966	926	0.00
23	B_2g	404	387	0.00
24	B_2u	3184	3051	79.78
25	B_2u	1732	1660	6.23
26	B_2u	1391	1333	0.03
27	B_2u	1180	1131	0.02
28	B_2u	959	919	0.07
29	B_3g	1221	1170	0.00
30	B_3g	724	694	0.00
31	B_3u	3162	3030	17.13
32	B_3u	3002	2877	93.93
33	B_3u	1474	1413	4.60
34	B_3u	1442	1382	0.05
35	B_3u	970	929	0.37
36	B_3u	907	869	11.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	0.000	0.000
C2	-1.497	0.000	0.000
C3	-0.667	1.251	0.000
C4	0.667	1.251	0.000
C5	-0.667	-1.251	0.000
C6	0.667	-1.251	0.000
H7	1.205	-2.198	0.000
H8	-1.205	-2.198	0.000
H9	1.205	2.198	0.000
H10	-1.205	2.198	0.000
H11	2.173	0.000	0.871
H12	-2.173	0.000	0.871
H13	2.173	0.000	-0.871
H14	-2.173	0.000	-0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9945	2.4998	1.5017	2.4998	1.5017	2.2174	3.4832	2.2174	3.4832	1.1021	3.7720	1.1021	3.7720
C2	2.9945		1.5017	2.4998	1.5017	2.4998	3.4832	2.2174	3.4832	2.2174	3.7720	1.1021	3.7720	1.1021
C3	2.4998	1.5017		1.3338	2.5024	2.8357	3.9244	3.4909	2.0976	1.0890	3.2230	2.1428	3.2230	2.1428
C4	1.5017	2.4998	1.3338		2.8357	2.5024	3.4909	3.9244	1.0890	2.0976	2.1428	3.2230	2.1428	3.2230
C5	2.4998	1.5017	2.5024	2.8357		1.3338	2.0976	1.0890	3.9244	3.4909	3.2230	2.1428	3.2230	2.1428
C6	1.5017	2.4998	2.8357	2.5024	1.3338		1.0890	2.0976	3.4909	3.9244	2.1428	3.2230	2.1428	3.2230
H7	2.2174	3.4832	3.9244	3.4909	2.0976	1.0890		2.4097	4.3961	5.0132	2.5547	4.1229	2.5547	4.1229
H8	3.4832	2.2174	3.4909	3.9244	1.0890	2.0976	2.4097		5.0132	4.3961	4.1229	2.5547	4.1229	2.5547
H9	2.2174	3.4832	2.0976	1.0890	3.9244	3.4909	4.3961	5.0132		2.4097	2.5547	4.1229	2.5547	4.1229
H10	3.4832	2.2174	1.0890	2.0976	3.4909	3.9244	5.0132	4.3961	2.4097		4.1229	2.5547	4.1229	2.5547
H11	1.1021	3.7720	3.2230	2.1428	3.2230	2.1428	2.5547	4.1229	2.5547	4.1229		4.3457	1.7414	4.6816
H12	3.7720	1.1021	2.1428	3.2230	2.1428	3.2230	4.1229	2.5547	4.1229	2.5547	4.3457		4.6816	1.7414
H13	1.1021	3.7720	3.2230	2.1428	3.2230	2.1428	2.5547	4.1229	2.5547	4.1229	1.7414	4.6816		4.3457
H14	3.7720	1.1021	2.1428	3.2230	2.1428	3.2230	4.1229	2.5547	4.1229	2.5547	4.6816	1.7414	4.3457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.570	C1	C4	H9	116.825
C1	C6	C5	123.570	C1	C6	H7	116.825
C2	C3	C4	123.570	C2	C3	H10	116.825
C2	C5	C6	123.570	C2	C5	H8	116.825
C3	C2	C5	112.859	C3	C2	H12	109.815
C3	C2	H14	109.815	C3	C4	H9	119.604
C4	C1	C6	112.859	C4	C1	H11	109.815
C4	C1	H13	109.815	C4	C3	H10	119.604
C5	C2	H12	109.815	C5	C2	H14	109.815
C5	C6	H7	119.604	C6	C1	H11	109.815
C6	C1	H13	109.815	C6	C5	H8	119.604
H11	C1	H13	104.383	H12	C2	H14	104.383

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

using model chemistry: B3PW91/6-31G**

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	-0.300
2	C	-0.300
3	C	-0.100
4	C	-0.100
5	C	-0.100
6	C	-0.100
7	H	0.110
8	H	0.110
9	H	0.110
10	H	0.110
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141

<r²>	144.256
(<r²>)^1/2	12.011

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

using model chemistry: B3PW91/6-31G**

States and conformations

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