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	hartrees
Energy at 0K	-233.419529
Energy at 298.15K	-233.428238
HF Energy	-233.419529
Nuclear repulsion energy	218.941970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3198	3058	0.00
2	A_g	3022	2889	0.00
3	A_g	1787	1708	0.00
4	A_g	1471	1406	0.00
5	A_g	1247	1193	0.00
6	A_g	870	832	0.00
7	A_g	550	526	0.00
8	A_u	1242	1187	0.00
9	A_u	1019	974	0.00
10	A_u	397	380	0.00
11	B_1g	3172	3033	0.00
12	B_1g	1430	1367	0.00
13	B_1g	1385	1324	0.00
14	B_1g	1058	1011	0.00
15	B_1g	584	559	0.00
16	B_1u	3037	2904	38.35
17	B_1u	993	949	28.97
18	B_1u	627	599	64.99
19	B_1u	119	114	0.95
20	B_2g	3039	2905	0.00
21	B_2g	1040	994	0.00
22	B_2g	969	926	0.00
23	B_2g	409	391	0.00
24	B_2u	3196	3055	66.99
25	B_2u	1740	1664	6.84
26	B_2u	1406	1344	0.51
27	B_2u	1201	1148	0.27
28	B_2u	964	921	0.27
29	B_3g	1241	1187	0.00
30	B_3g	728	696	0.00
31	B_3u	3173	3033	17.13
32	B_3u	3023	2890	83.61
33	B_3u	1474	1409	9.62
34	B_3u	1457	1393	1.04
35	B_3u	985	942	0.47
36	B_3u	905	865	13.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.000	0.000
C2	-1.489	0.000	0.000
C3	-0.661	1.248	0.000
C4	0.661	1.248	0.000
C5	-0.661	-1.248	0.000
C6	0.661	-1.248	0.000
H7	1.193	-2.193	0.000
H8	-1.193	-2.193	0.000
H9	1.193	2.193	0.000
H10	-1.193	2.193	0.000
H11	2.159	0.000	0.868
H12	-2.159	0.000	0.868
H13	2.159	0.000	-0.868
H14	-2.159	0.000	-0.868

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9788	2.4868	1.4980	2.4868	1.4980	2.2125	3.4642	2.2125	3.4642	1.0959	3.7498	1.0959	3.7498
C2	2.9788		1.4980	2.4868	1.4980	2.4868	3.4642	2.2125	3.4642	2.2125	3.7498	1.0959	3.7498	1.0959
C3	2.4868	1.4980		1.3228	2.4967	2.8255	3.9086	3.4817	2.0807	1.0834	3.2038	2.1338	3.2038	2.1338
C4	1.4980	2.4868	1.3228		2.8255	2.4967	3.4817	3.9086	1.0834	2.0807	2.1338	3.2038	2.1338	3.2038
C5	2.4868	1.4980	2.4967	2.8255		1.3228	2.0807	1.0834	3.9086	3.4817	3.2038	2.1338	3.2038	2.1338
C6	1.4980	2.4868	2.8255	2.4967	1.3228		1.0834	2.0807	3.4817	3.9086	2.1338	3.2038	2.1338	3.2038
H7	2.2125	3.4642	3.9086	3.4817	2.0807	1.0834		2.3854	4.3851	4.9919	2.5482	4.0978	2.5482	4.0978
H8	3.4642	2.2125	3.4817	3.9086	1.0834	2.0807	2.3854		4.9919	4.3851	4.0978	2.5482	4.0978	2.5482
H9	2.2125	3.4642	2.0807	1.0834	3.9086	3.4817	4.3851	4.9919		2.3854	2.5482	4.0978	2.5482	4.0978
H10	3.4642	2.2125	1.0834	2.0807	3.4817	3.9086	4.9919	4.3851	2.3854		4.0978	2.5482	4.0978	2.5482
H11	1.0959	3.7498	3.2038	2.1338	3.2038	2.1338	2.5482	4.0978	2.5482	4.0978		4.3172	1.7358	4.6531
H12	3.7498	1.0959	2.1338	3.2038	2.1338	3.2038	4.0978	2.5482	4.0978	2.5482	4.3172		4.6531	1.7358
H13	1.0959	3.7498	3.2038	2.1338	3.2038	2.1338	2.5482	4.0978	2.5482	4.0978	1.7358	4.6531		4.3172
H14	3.7498	1.0959	2.1338	3.2038	2.1338	3.2038	4.0978	2.5482	4.0978	2.5482	4.6531	1.7358	4.3172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.556	C1	C4	H9	117.078
C1	C6	C5	123.556	C1	C6	H7	117.078
C2	C3	C4	123.556	C2	C3	H10	117.078
C2	C5	C6	123.556	C2	C5	H8	117.078
C3	C2	C5	112.888	C3	C2	H12	109.726
C3	C2	H14	109.726	C3	C4	H9	119.366
C4	C1	C6	112.888	C4	C1	H11	109.726
C4	C1	H13	109.726	C4	C3	H10	119.366
C5	C2	H12	109.726	C5	C2	H14	109.726
C5	C6	H7	119.366	C6	C1	H11	109.726
C6	C1	H13	109.726	C6	C5	H8	119.366
H11	C1	H13	104.732	H12	C2	H14	104.732

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.082
2	C	-0.082
3	C	-0.165
4	C	-0.165
5	C	-0.165
6	C	-0.165
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.087
12	H	0.087
13	H	0.087
14	H	0.087

<r²>	143.699
(<r²>)^1/2	11.987

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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