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	hartrees
Energy at 0K	-232.024958
Energy at 298.15K	-232.033569
Nuclear repulsion energy	218.180280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3125	3062	0.00
2	A_g	2919	2860	0.00
3	A_g	1758	1722	0.00
4	A_g	1447	1418	0.00
5	A_g	1216	1192	0.00
6	A_g	887	869	0.00
7	A_g	547	536	0.00
8	A_u	1189	1165	0.00
9	A_u	981	961	0.00
10	A_u	382	374	0.00
11	B_1g	3097	3035	0.00
12	B_1g	1389	1361	0.00
13	B_1g	1352	1325	0.00
14	B_1g	1071	1049	0.00
15	B_1g	581	569	0.00
16	B_1u	2936	2876	39.96
17	B_1u	975	955	15.22
18	B_1u	630	618	86.33
19	B_1u	118	115	1.61
20	B_2g	2937	2878	0.00
21	B_2g	1008	987	0.00
22	B_2g	955	936	0.00
23	B_2g	408	400	0.00
24	B_2u	3122	3059	71.86
25	B_2u	1716	1681	4.40
26	B_2u	1371	1343	4.07
27	B_2u	1165	1141	0.04
28	B_2u	969	950	0.55
29	B_3g	1193	1169	0.00
30	B_3g	717	702	0.00
31	B_3u	3098	3035	11.41
32	B_3u	2921	2862	80.92
33	B_3u	1453	1424	15.53
34	B_3u	1420	1391	0.09
35	B_3u	971	951	0.02
36	B_3u	918	899	16.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.000	0.000
C2	-1.493	0.000	0.000
C3	-0.670	1.244	0.000
C4	0.670	1.244	0.000
C5	-0.670	-1.244	0.000
C6	0.670	-1.244	0.000
H7	1.213	-2.198	0.000
H8	-1.213	-2.198	0.000
H9	1.213	2.198	0.000
H10	-1.213	2.198	0.000
H11	2.181	0.000	0.876
H12	-2.181	0.000	0.876
H13	2.181	0.000	-0.876
H14	-2.181	0.000	-0.876

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9865	2.4952	1.4922	2.4952	1.4922	2.2162	3.4864	2.2162	3.4864	1.1136	3.7774	1.1136	3.7774
C2	2.9865		1.4922	2.4952	1.4922	2.4952	3.4864	2.2162	3.4864	2.2162	3.7774	1.1136	3.7774	1.1136
C3	2.4952	1.4922		1.3391	2.4885	2.8260	3.9236	3.4852	2.1102	1.0979	3.2314	2.1448	3.2314	2.1448
C4	1.4922	2.4952	1.3391		2.8260	2.4885	3.4852	3.9236	1.0979	2.1102	2.1448	3.2314	2.1448	3.2314
C5	2.4952	1.4922	2.4885	2.8260		1.3391	2.1102	1.0979	3.9236	3.4852	3.2314	2.1448	3.2314	2.1448
C6	1.4922	2.4952	2.8260	2.4885	1.3391		1.0979	2.1102	3.4852	3.9236	2.1448	3.2314	2.1448	3.2314
H7	2.2162	3.4864	3.9236	3.4852	2.1102	1.0979		2.4252	4.3968	5.0213	2.5569	4.1374	2.5569	4.1374
H8	3.4864	2.2162	3.4852	3.9236	1.0979	2.1102	2.4252		5.0213	4.3968	4.1374	2.5569	4.1374	2.5569
H9	2.2162	3.4864	2.1102	1.0979	3.9236	3.4852	4.3968	5.0213		2.4252	2.5569	4.1374	2.5569	4.1374
H10	3.4864	2.2162	1.0979	2.1102	3.4852	3.9236	5.0213	4.3968	2.4252		4.1374	2.5569	4.1374	2.5569
H11	1.1136	3.7774	3.2314	2.1448	3.2314	2.1448	2.5569	4.1374	2.5569	4.1374		4.3625	1.7513	4.7009
H12	3.7774	1.1136	2.1448	3.2314	2.1448	3.2314	4.1374	2.5569	4.1374	2.5569	4.3625		4.7009	1.7513
H13	1.1136	3.7774	3.2314	2.1448	3.2314	2.1448	2.5569	4.1374	2.5569	4.1374	1.7513	4.7009		4.3625
H14	3.7774	1.1136	2.1448	3.2314	2.1448	3.2314	4.1374	2.5569	4.1374	2.5569	4.7009	1.7513	4.3625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.505	C1	C4	H9	116.848
C1	C6	C5	123.505	C1	C6	H7	116.848
C2	C3	C4	123.505	C2	C3	H10	116.848
C2	C5	C6	123.505	C2	C5	H8	116.848
C3	C2	C5	112.991	C3	C2	H12	109.940
C3	C2	H14	109.940	C3	C4	H9	119.647
C4	C1	C6	112.991	C4	C1	H11	109.940
C4	C1	H13	109.940	C4	C3	H10	119.647
C5	C2	H12	109.940	C5	C2	H14	109.940
C5	C6	H7	119.647	C6	C1	H11	109.940
C6	C1	H13	109.940	C6	C5	H8	119.647
H11	C1	H13	103.688	H12	C2	H14	103.688

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

using model chemistry: LSDA/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	-0.435
2	C	-0.435
3	C	-0.100
4	C	-0.100
5	C	-0.100
6	C	-0.100
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.181
12	H	0.181
13	H	0.181
14	H	0.181

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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