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	hartrees
Energy at 0K	-37.460831
Energy at 298.15K	-37.469882
Nuclear repulsion energy	114.341499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3323	3032	0.00
2	A_g	3131	2857	0.00
3	A_g	1862	1699	0.00
4	A_g	1632	1489	0.00
5	A_g	1326	1210	0.00
6	A_g	897	818	0.00
7	A_g	581	530	0.00
8	A_u	1327	1210	0.00
9	A_u	1115	1018	0.00
10	A_u	414	378	0.00
11	B_1g	3287	2999	0.00
12	B_1g	1531	1397	0.00
13	B_1g	1495	1364	0.00
14	B_1g	1136	1037	0.00
15	B_1g	619	565	0.00
16	B_1u	3158	2882	100.09
17	B_1u	1107	1010	47.74
18	B_1u	713	651	95.34
19	B_1u	130	119	1.27
20	B_2g	3158	2881	0.00
21	B_2g	1149	1049	0.00
22	B_2g	1065	971	0.00
23	B_2g	438	400	0.00
24	B_2u	3318	3028	128.62
25	B_2u	1818	1659	6.74
26	B_2u	1514	1381	0.75
27	B_2u	1284	1171	0.15
28	B_2u	1008	920	2.96
29	B_3g	1330	1213	0.00
30	B_3g	802	732	0.00
31	B_3u	3288	3000	31.01
32	B_3u	3131	2857	142.33
33	B_3u	1633	1491	6.33
34	B_3u	1556	1420	1.13
35	B_3u	1052	960	1.71
36	B_3u	947	864	11.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.000	0.000
C2	-1.511	0.000	0.000
C3	-0.669	1.263	0.000
C4	0.669	1.263	0.000
C5	-0.669	-1.263	0.000
C6	0.669	-1.263	0.000
H7	1.202	-2.200	0.000
H8	-1.202	-2.200	0.000
H9	1.202	2.200	0.000
H10	-1.202	2.200	0.000
H11	2.171	0.000	0.868
H12	-2.171	0.000	0.868
H13	2.171	0.000	-0.868
H14	-2.171	0.000	-0.868

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0218	2.5193	1.5178	2.5193	1.5178	2.2216	3.4930	2.2216	3.4930	1.0905	3.7827	1.0905	3.7827
C2	3.0218		1.5178	2.5193	1.5178	2.5193	3.4930	2.2216	3.4930	2.2216	3.7827	1.0905	3.7827	1.0905
C3	2.5193	1.5178		1.3381	2.5258	2.8583	3.9361	3.5037	2.0927	1.0782	3.2270	2.1457	3.2270	2.1457
C4	1.5178	2.5193	1.3381		2.8583	2.5258	3.5037	3.9361	1.0782	2.0927	2.1457	3.2270	2.1457	3.2270
C5	2.5193	1.5178	2.5258	2.8583		1.3381	2.0927	1.0782	3.9361	3.5037	3.2270	2.1457	3.2270	2.1457
C6	1.5178	2.5193	2.8583	2.5258	1.3381		1.0782	2.0927	3.5037	3.9361	2.1457	3.2270	2.1457	3.2270
H7	2.2216	3.4930	3.9361	3.5037	2.0927	1.0782		2.4043	4.4001	5.0141	2.5558	4.1196	2.5558	4.1196
H8	3.4930	2.2216	3.5037	3.9361	1.0782	2.0927	2.4043		5.0141	4.4001	4.1196	2.5558	4.1196	2.5558
H9	2.2216	3.4930	2.0927	1.0782	3.9361	3.5037	4.4001	5.0141		2.4043	2.5558	4.1196	2.5558	4.1196
H10	3.4930	2.2216	1.0782	2.0927	3.5037	3.9361	5.0141	4.4001	2.4043		4.1196	2.5558	4.1196	2.5558
H11	1.0905	3.7827	3.2270	2.1457	3.2270	2.1457	2.5558	4.1196	2.5558	4.1196		4.3418	1.7362	4.6760
H12	3.7827	1.0905	2.1457	3.2270	2.1457	3.2270	4.1196	2.5558	4.1196	2.5558	4.3418		4.6760	1.7362
H13	1.0905	3.7827	3.2270	2.1457	3.2270	2.1457	2.5558	4.1196	2.5558	4.1196	1.7362	4.6760		4.3418
H14	3.7827	1.0905	2.1457	3.2270	2.1457	3.2270	4.1196	2.5558	4.1196	2.5558	4.6760	1.7362	4.3418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.688	C1	C4	H9	116.677
C1	C6	C5	123.688	C1	C6	H7	116.677
C2	C3	C4	123.688	C2	C3	H10	116.677
C2	C5	C6	123.688	C2	C5	H8	116.677
C3	C2	C5	112.624	C3	C2	H12	109.615
C3	C2	H14	109.615	C3	C4	H9	119.635
C4	C1	C6	112.624	C4	C1	H11	109.615
C4	C1	H13	109.615	C4	C3	H10	119.635
C5	C2	H12	109.615	C5	C2	H14	109.615
C5	C6	H7	119.635	C6	C1	H11	109.615
C6	C1	H13	109.615	C6	C5	H8	119.635
H11	C1	H13	105.511	H12	C2	H14	105.511

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

using model chemistry: HF/CEP-121G

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	-0.456
2	C	-0.456
3	C	-0.073
4	C	-0.073
5	C	-0.073
6	C	-0.073
7	H	0.153
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.148
12	H	0.148
13	H	0.148
14	H	0.148

<r²>	120.956
(<r²>)^1/2	10.998

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

using model chemistry: HF/CEP-121G

States and conformations

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