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	hartrees
Energy at 0K	-232.091887
Energy at 298.15K	-232.100382
Nuclear repulsion energy	218.800815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3115	3056	0.00
2	A_g	2922	2868	0.00
3	A_g	1755	1722	0.00
4	A_g	1401	1375	0.00
5	A_g	1184	1161	0.00
6	A_g	884	867	0.00
7	A_g	531	521	0.00
8	A_u	1160	1138	0.00
9	A_u	957	939	0.00
10	A_u	375	368	0.00
11	B_1g	3093	3035	0.00
12	B_1g	1386	1360	0.00
13	B_1g	1304	1280	0.00
14	B_1g	1030	1011	0.00
15	B_1g	565	555	0.00
16	B_1u	2937	2882	31.22
17	B_1u	945	927	15.05
18	B_1u	605	593	63.14
19	B_1u	122	120	1.45
20	B_2g	2939	2884	0.00
21	B_2g	973	955	0.00
22	B_2g	929	912	0.00
23	B_2g	399	392	0.00
24	B_2u	3113	3055	53.75
25	B_2u	1708	1676	6.15
26	B_2u	1352	1326	0.83
27	B_2u	1130	1109	0.00
28	B_2u	954	937	0.09
29	B_3g	1166	1144	0.00
30	B_3g	699	686	0.00
31	B_3u	3092	3035	8.41
32	B_3u	2925	2870	71.66
33	B_3u	1405	1379	11.70
34	B_3u	1393	1367	0.16
35	B_3u	944	926	0.10
36	B_3u	910	893	15.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.000	0.000
C2	-1.487	0.000	0.000
C3	-0.667	1.241	0.000
C4	0.667	1.241	0.000
C5	-0.667	-1.241	0.000
C6	0.667	-1.241	0.000
H7	1.207	-2.196	0.000
H8	-1.207	-2.196	0.000
H9	1.207	2.196	0.000
H10	-1.207	2.196	0.000
H11	2.177	0.000	0.872
H12	-2.177	0.000	0.872
H13	2.177	0.000	-0.872
H14	-2.177	0.000	-0.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9749	2.4864	1.4872	2.4864	1.4872	2.2143	3.4761	2.2143	3.4761	1.1117	3.7667	1.1117	3.7667
C2	2.9749		1.4872	2.4864	1.4872	2.4864	3.4761	2.2143	3.4761	2.2143	3.7667	1.1117	3.7667	1.1117
C3	2.4864	1.4872		1.3347	2.4813	2.8175	3.9148	3.4792	2.1037	1.0975	3.2233	2.1398	3.2233	2.1398
C4	1.4872	2.4864	1.3347		2.8175	2.4813	3.4792	3.9148	1.0975	2.1037	2.1398	3.2233	2.1398	3.2233
C5	2.4864	1.4872	2.4813	2.8175		1.3347	2.1037	1.0975	3.9148	3.4792	3.2233	2.1398	3.2233	2.1398
C6	1.4872	2.4864	2.8175	2.4813	1.3347		1.0975	2.1037	3.4792	3.9148	2.1398	3.2233	2.1398	3.2233
H7	2.2143	3.4761	3.9148	3.4792	2.1037	1.0975		2.4134	4.3929	5.0122	2.5547	4.1272	2.5547	4.1272
H8	3.4761	2.2143	3.4792	3.9148	1.0975	2.1037	2.4134		5.0122	4.3929	4.1272	2.5547	4.1272	2.5547
H9	2.2143	3.4761	2.1037	1.0975	3.9148	3.4792	4.3929	5.0122		2.4134	2.5547	4.1272	2.5547	4.1272
H10	3.4761	2.2143	1.0975	2.1037	3.4792	3.9148	5.0122	4.3929	2.4134		4.1272	2.5547	4.1272	2.5547
H11	1.1117	3.7667	3.2233	2.1398	3.2233	2.1398	2.5547	4.1272	2.5547	4.1272		4.3538	1.7443	4.6902
H12	3.7667	1.1117	2.1398	3.2233	2.1398	3.2233	4.1272	2.5547	4.1272	2.5547	4.3538		4.6902	1.7443
H13	1.1117	3.7667	3.2233	2.1398	3.2233	2.1398	2.5547	4.1272	2.5547	4.1272	1.7443	4.6902		4.3538
H14	3.7667	1.1117	2.1398	3.2233	2.1398	3.2233	4.1272	2.5547	4.1272	2.5547	4.6902	1.7443	4.3538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.466	C1	C4	H9	117.097
C1	C6	C5	123.466	C1	C6	H7	117.097
C2	C3	C4	123.466	C2	C3	H10	117.097
C2	C5	C6	123.466	C2	C5	H8	117.097
C3	C2	C5	113.068	C3	C2	H12	109.997
C3	C2	H14	109.997	C3	C4	H9	119.437
C4	C1	C6	113.068	C4	C1	H11	109.997
C4	C1	H13	109.997	C4	C3	H10	119.437
C5	C2	H12	109.997	C5	C2	H14	109.997
C5	C6	H7	119.437	C6	C1	H11	109.997
C6	C1	H13	109.997	C6	C5	H8	119.437
H11	C1	H13	103.347	H12	C2	H14	103.347

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	-0.334
2	C	-0.334
3	C	-0.088
4	C	-0.088
5	C	-0.088
6	C	-0.088
7	H	0.105
8	H	0.105
9	H	0.105
10	H	0.105
11	H	0.150
12	H	0.150
13	H	0.150
14	H	0.150

<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)