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	hartrees
Energy at 0K	-231.861300
Energy at 298.15K	-231.870327
Nuclear repulsion energy	218.466518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3326	3029	0.00
2	A₁	3159	2876	55.10
3	A₁	3142	2861	0.00
4	A₁	1893	1724	0.00
5	A₁	1583	1442	0.00
6	A₁	1307	1190	0.00
7	A₁	1081	985	45.73
8	A₁	906	825	0.00
9	A₁	686	624	71.37
10	A₁	578	526	0.00
11	A₁	146	133	1.05
12	A₂	3299	3004	0.00
13	A₂	1532	1395	0.00
14	A₂	1465	1334	0.00
15	A₂	1315	1198	0.00
16	A₂	1105	1006	0.00
17	A₂	1098	1000	0.00
18	A₂	613	558	0.00
19	A₂	418	380	0.00
20	B₁	3324	3027	78.19
21	B₁	1844	1679	9.61
22	B₁	1502	1368	0.13
23	B₁	1316	1199	0.00
24	B₁	1257	1145	0.44
25	B₁	1006	916	0.60
26	B₁	789	718	0.00
27	B₂	3299	3004	25.64
28	B₂	3160	2877	0.00
29	B₂	3143	2862	117.70
30	B₂	1585	1443	3.28
31	B₂	1543	1405	1.61
32	B₂	1123	1023	0.00
33	B₂	1046	953	1.98
34	B₂	1037	944	0.00
35	B₂	947	862	9.12
36	B₂	439	400	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.496	0.000
C2	0.000	-1.496	0.000
C3	1.253	-0.662	-0.000
C4	1.253	0.662	-0.000
C5	-1.253	-0.662	-0.000
C6	-1.253	0.662	-0.000
H7	-2.196	1.195	-0.000
H8	-2.196	-1.195	-0.000
H9	2.196	1.195	-0.000
H10	2.196	-1.195	-0.000
H11	0.000	2.160	-0.870
H12	0.000	-2.160	-0.870
H13	0.000	2.160	0.871
H14	0.000	-2.160	0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9930	2.4959	1.5054	2.4959	1.5054	2.2164	3.4738	2.2164	3.4738	1.0946	3.7588	1.0946	3.7587
C2	2.9930		1.5054	2.4959	1.5054	2.4959	3.4738	2.2164	3.4738	2.2164	3.7588	1.0946	3.7587	1.0946
C3	2.4959	1.5054		1.3242	2.5061	2.8344	3.9173	3.4899	2.0830	1.0831	3.2082	2.1381	3.2082	2.1381
C4	1.5054	2.4959	1.3242		2.8344	2.5061	3.4899	3.9173	1.0831	2.0830	2.1381	3.2082	2.1381	3.2082
C5	2.4959	1.5054	2.5061	2.8344		1.3242	2.0830	1.0831	3.9173	3.4899	3.2082	2.1381	3.2082	2.1381
C6	1.5054	2.4959	2.8344	2.5061	1.3242		1.0831	2.0830	3.4899	3.9173	2.1381	3.2082	2.1381	3.2082
H7	2.2164	3.4738	3.9173	3.4899	2.0830	1.0831		2.3905	4.3918	5.0002	2.5515	4.1034	2.5516	4.1034
H8	3.4738	2.2164	3.4899	3.9173	1.0831	2.0830	2.3905		5.0002	4.3918	4.1034	2.5515	4.1034	2.5516
H9	2.2164	3.4738	2.0830	1.0831	3.9173	3.4899	4.3918	5.0002		2.3905	2.5515	4.1034	2.5516	4.1034
H10	3.4738	2.2164	1.0831	2.0830	3.4899	3.9173	5.0002	4.3918	2.3905		4.1034	2.5515	4.1034	2.5516
H11	1.0946	3.7588	3.2082	2.1381	3.2082	2.1381	2.5515	4.1034	2.5515	4.1034		4.3202	1.7409	4.6577
H12	3.7588	1.0946	2.1381	3.2082	2.1381	3.2082	4.1034	2.5515	4.1034	2.5515	4.3202		4.6577	1.7409
H13	1.0946	3.7587	3.2082	2.1381	3.2082	2.1381	2.5516	4.1034	2.5516	4.1034	1.7409	4.6577		4.3200
H14	3.7587	1.0946	2.1381	3.2082	2.1381	3.2082	4.1034	2.5516	4.1034	2.5516	4.6577	1.7409	4.3200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.658	C1	C4	H9	116.855
C1	C6	C5	123.658	C1	C6	H7	116.855
C2	C3	C4	123.658	C2	C3	H10	116.855
C2	C5	C6	123.658	C2	C5	H8	116.855
C3	C2	C5	112.683	C3	C2	H12	109.634
C3	C2	H14	109.634	C3	C4	H9	119.487
C4	C1	C6	112.683	C4	C1	H11	109.634
C4	C1	H13	109.634	C4	C3	H10	119.487
C5	C2	H12	109.634	C5	C2	H14	109.634
C5	C6	H7	119.487	C6	C1	H11	109.634
C6	C1	H13	109.634	C6	C5	H8	119.487
H11	C1	H13	105.361	H12	C2	H14	105.361

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.069
2	C	-0.069
3	C	0.380
4	C	0.380
5	C	0.380
6	C	0.380
7	H	-0.428
8	H	-0.428
9	H	-0.428
10	H	-0.428
11	H	0.083
12	H	0.083
13	H	0.082
14	H	0.082

<r²>	144.774
(<r²>)^1/2	12.032

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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