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	hartrees
Energy at 0K	-232.717259
Energy at 298.15K	-232.725744
HF Energy	-231.852232
Nuclear repulsion energy	217.605161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3058	0.00
2	A_g	3075	2898	0.00
3	A_g	1793	1690	0.00
4	A_g	1533	1445	0.00
5	A_g	1255	1183	0.00
6	A_g	878	827	0.00
7	A_g	547	515	0.00
8	A_u	1227	1156	0.00
9	A_u	990	933	0.00
10	A_u	364	343	0.00
11	B_1g	3220	3034	0.00
12	B_1g	1456	1372	0.00
13	B_1g	1406	1325	0.00
14	B_1g	1077	1015	0.00
15	B_1g	581	548	0.00
16	B_1u	3101	2922	38.35
17	B_1u	1026	967	36.86
18	B_1u	640	603	72.87
19	B_1u	79	75	1.21
20	B_2g	3101	2922	0.00
21	B_2g	1004	946	0.00
22	B_2g	973	917	0.00
23	B_2g	309	291	0.00
24	B_2u	3243	3055	78.31
25	B_2u	1749	1648	8.59
26	B_2u	1436	1353	0.00
27	B_2u	1208	1139	0.14
28	B_2u	972	916	0.24
29	B_3g	1238	1166	0.00
30	B_3g	728	686	0.00
31	B_3u	3220	3035	18.66
32	B_3u	3076	2899	80.26
33	B_3u	1534	1446	4.30
34	B_3u	1478	1393	0.08
35	B_3u	982	926	0.95
36	B_3u	921	868	7.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.000	0.000
C2	-1.504	0.000	0.000
C3	-0.670	1.255	0.000
C4	0.670	1.255	0.000
C5	-0.670	-1.255	0.000
C6	0.670	-1.255	0.000
H7	1.204	-2.199	0.000
H8	-1.204	-2.199	0.000
H9	1.204	2.199	0.000
H10	-1.204	2.199	0.000
H11	2.169	0.000	0.871
H12	-2.169	0.000	0.871
H13	2.169	0.000	-0.871
H14	-2.169	0.000	-0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0087	2.5101	1.5073	2.5101	1.5073	2.2197	3.4885	2.2197	3.4885	1.0962	3.7757	1.0962	3.7757
C2	3.0087		1.5073	2.5101	1.5073	2.5101	3.4885	2.2197	3.4885	2.2197	3.7757	1.0962	3.7757	1.0962
C3	2.5101	1.5073		1.3390	2.5100	2.8449	3.9294	3.4953	2.0977	1.0848	3.2240	2.1410	3.2240	2.1410
C4	1.5073	2.5101	1.3390		2.8449	2.5100	3.4953	3.9294	1.0848	2.0977	2.1410	3.2240	2.1410	3.2240
C5	2.5101	1.5073	2.5100	2.8449		1.3390	2.0977	1.0848	3.9294	3.4953	3.2240	2.1410	3.2240	2.1410
C6	1.5073	2.5101	2.8449	2.5100	1.3390		1.0848	2.0977	3.4953	3.9294	2.1410	3.2240	2.1410	3.2240
H7	2.2197	3.4885	3.9294	3.4953	2.0977	1.0848		2.4074	4.3984	5.0141	2.5551	4.1199	2.5551	4.1199
H8	3.4885	2.2197	3.4953	3.9294	1.0848	2.0977	2.4074		5.0141	4.3984	4.1199	2.5551	4.1199	2.5551
H9	2.2197	3.4885	2.0977	1.0848	3.9294	3.4953	4.3984	5.0141		2.4074	2.5551	4.1199	2.5551	4.1199
H10	3.4885	2.2197	1.0848	2.0977	3.4953	3.9294	5.0141	4.3984	2.4074		4.1199	2.5551	4.1199	2.5551
H11	1.0962	3.7757	3.2240	2.1410	3.2240	2.1410	2.5551	4.1199	2.5551	4.1199		4.3388	1.7429	4.6758
H12	3.7757	1.0962	2.1410	3.2240	2.1410	3.2240	4.1199	2.5551	4.1199	2.5551	4.3388		4.6758	1.7429
H13	1.0962	3.7757	3.2240	2.1410	3.2240	2.1410	2.5551	4.1199	2.5551	4.1199	1.7429	4.6758		4.3388
H14	3.7757	1.0962	2.1410	3.2240	2.1410	3.2240	4.1199	2.5551	4.1199	2.5551	4.6758	1.7429	4.3388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.631	C1	C4	H9	116.871
C1	C6	C5	123.631	C1	C6	H7	116.871
C2	C3	C4	123.631	C2	C3	H10	116.871
C2	C5	C6	123.631	C2	C5	H8	116.871
C3	C2	C5	112.738	C3	C2	H12	109.634
C3	C2	H14	109.634	C3	C4	H9	119.498
C4	C1	C6	112.738	C4	C1	H11	109.634
C4	C1	H13	109.634	C4	C3	H10	119.498
C5	C2	H12	109.634	C5	C2	H14	109.634
C5	C6	H7	119.498	C6	C1	H11	109.634
C6	C1	H13	109.634	C6	C5	H8	119.498
H11	C1	H13	105.299	H12	C2	H14	105.299

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

using model chemistry: CCD/6-31+G**

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	-0.371
2	C	-0.371
3	C	-0.100
4	C	-0.100
5	C	-0.100
6	C	-0.100
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148
11	H	0.138
12	H	0.138
13	H	0.138
14	H	0.138

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCD/6-31+G**

States and conformations

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