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	hartrees
Energy at 0K	-232.068889
Energy at 298.15K	-232.077606
HF Energy	-232.068889
Nuclear repulsion energy	217.725697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3057	0.00
2	A_g	3047	2887	0.00
3	A_g	1794	1701	0.00
4	A_g	1529	1449	0.00
5	A_g	1288	1220	0.00
6	A_g	858	814	0.00
7	A_g	562	532	0.00
8	A_u	1298	1230	0.00
9	A_u	1044	990	0.00
10	A_u	394	373	0.00
11	B_1g	3197	3030	0.00
12	B_1g	1443	1368	0.00
13	B_1g	1412	1338	0.00
14	B_1g	1078	1022	0.00
15	B_1g	598	567	0.00
16	B_1u	3069	2909	33.44
17	B_1u	1007	954	22.23
18	B_1u	651	617	96.56
19	B_1u	108	102	0.89
20	B_2g	3070	2910	0.00
21	B_2g	1063	1007	0.00
22	B_2g	990	938	0.00
23	B_2g	410	388	0.00
24	B_2u	3221	3053	57.82
25	B_2u	1755	1664	1.39
26	B_2u	1415	1341	5.98
27	B_2u	1243	1179	0.78
28	B_2u	956	906	1.00
29	B_3g	1294	1227	0.00
30	B_3g	743	704	0.00
31	B_3u	3198	3031	9.36
32	B_3u	3048	2889	53.49
33	B_3u	1533	1453	10.52
34	B_3u	1483	1406	0.70
35	B_3u	1007	954	0.50
36	B_3u	891	844	12.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	0.000	0.000
C2	-1.499	0.000	0.000
C3	-0.664	1.256	0.000
C4	0.664	1.256	0.000
C5	-0.664	-1.256	0.000
C6	0.664	-1.256	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	2.164	0.000	0.878
H12	-2.164	0.000	0.878
H13	2.164	0.000	-0.878
H14	-2.164	0.000	-0.878

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9989	2.5020	1.5087	2.5020	1.5087	2.2202	3.4837	2.2202	3.4837	1.1009	3.7669	1.1009	3.7669
C2	2.9989		1.5087	2.5020	1.5087	2.5020	3.4837	2.2202	3.4837	2.2202	3.7669	1.1009	3.7669	1.1009
C3	2.5020	1.5087		1.3284	2.5129	2.8424	3.9280	3.4981	2.0909	1.0860	3.2166	2.1443	3.2166	2.1443
C4	1.5087	2.5020	1.3284		2.8424	2.5129	3.4981	3.9280	1.0860	2.0909	2.1443	3.2166	2.1443	3.2166
C5	2.5020	1.5087	2.5129	2.8424		1.3284	2.0909	1.0860	3.9280	3.4981	3.2166	2.1443	3.2166	2.1443
C6	1.5087	2.5020	2.8424	2.5129	1.3284		1.0860	2.0909	3.4981	3.9280	2.1443	3.2166	2.1443	3.2166
H7	2.2202	3.4837	3.9280	3.4981	2.0909	1.0860		2.4034	4.4002	5.0138	2.5567	4.1155	2.5567	4.1155
H8	3.4837	2.2202	3.4981	3.9280	1.0860	2.0909	2.4034		5.0138	4.4002	4.1155	2.5567	4.1155	2.5567
H9	2.2202	3.4837	2.0909	1.0860	3.9280	3.4981	4.4002	5.0138		2.4034	2.5567	4.1155	2.5567	4.1155
H10	3.4837	2.2202	1.0860	2.0909	3.4981	3.9280	5.0138	4.4002	2.4034		4.1155	2.5567	4.1155	2.5567
H11	1.1009	3.7669	3.2166	2.1443	3.2166	2.1443	2.5567	4.1155	2.5567	4.1155		4.3275	1.7558	4.6701
H12	3.7669	1.1009	2.1443	3.2166	2.1443	3.2166	4.1155	2.5567	4.1155	2.5567	4.3275		4.6701	1.7558
H13	1.1009	3.7669	3.2166	2.1443	3.2166	2.1443	2.5567	4.1155	2.5567	4.1155	1.7558	4.6701		4.3275
H14	3.7669	1.1009	2.1443	3.2166	2.1443	3.2166	4.1155	2.5567	4.1155	2.5567	4.6701	1.7558	4.3275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.615	C1	C4	H9	116.720
C1	C6	C5	123.615	C1	C6	H7	116.720
C2	C3	C4	123.615	C2	C3	H10	116.720
C2	C5	C6	123.615	C2	C5	H8	116.720
C3	C2	C5	112.770	C3	C2	H12	109.515
C3	C2	H14	109.515	C3	C4	H9	119.665
C4	C1	C6	112.770	C4	C1	H11	109.515
C4	C1	H13	109.515	C4	C3	H10	119.665
C5	C2	H12	109.515	C5	C2	H14	109.515
C5	C6	H7	119.665	C6	C1	H11	109.515
C6	C1	H13	109.515	C6	C5	H8	119.665
H11	C1	H13	105.771	H12	C2	H14	105.771

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

using model chemistry: wB97X-D/3-21G*

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	-0.521
2	C	-0.521
3	C	-0.178
4	C	-0.178
5	C	-0.178
6	C	-0.178
7	H	0.208
8	H	0.208
9	H	0.208
10	H	0.208
11	H	0.231
12	H	0.231
13	H	0.231
14	H	0.231

<r²>	144.764
(<r²>)^1/2	12.032

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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