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	hartrees
Energy at 0K	-232.262503
Energy at 298.15K	-232.270988
HF Energy	-231.755848
Nuclear repulsion energy	213.907848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3064	1.93
2	A₁	3052	2939	48.22
3	A₁	3003	2892	16.18
4	A₁	1683	1621	0.03
5	A₁	1520	1464	0.30
6	A₁	1245	1199	0.01
7	A₁	1024	986	25.18
8	A₁	839	808	0.01
9	A₁	664	640	98.92
10	A₁	522	503	4.45
11	A₁	84	80	0.32
12	A₂	3145	3029	0.00
13	A₂	1398	1346	0.00
14	A₂	1391	1340	0.00
15	A₂	1222	1177	0.00
16	A₂	1077	1037	0.00
17	A₂	948	913	0.00
18	A₂	577	555	0.00
19	A₂	375	361	0.00
20	B₁	3177	3060	114.89
21	B₁	1648	1587	5.16
22	B₁	1392	1340	3.38
23	B₁	1223	1178	0.01
24	B₁	1205	1160	0.42
25	B₁	936	902	1.54
26	B₁	704	678	2.92
27	B₂	3145	3029	21.20
28	B₂	3051	2939	20.55
29	B₂	3005	2894	73.57
30	B₂	1523	1467	10.51
31	B₂	1439	1386	1.17
32	B₂	1038	1000	3.05
33	B₂	970	935	0.04
34	B₂	918	884	0.23
35	B₂	887	854	10.04
36	B₂	382	367	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.520	0.133
C2	0.000	-1.520	0.133
C3	1.274	-0.685	-0.075
C4	1.274	0.685	-0.075
C5	-1.274	-0.685	-0.075
C6	-1.274	0.685	-0.075
H7	-2.213	1.229	-0.237
H8	-2.213	-1.229	-0.237
H9	2.213	1.229	-0.237
H10	2.213	-1.229	-0.237
H11	0.000	2.375	-0.572
H12	0.000	-2.375	-0.572
H13	0.000	1.958	1.154
H14	0.000	-1.958	1.154

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0398	2.5550	1.5377	2.5550	1.5377	2.2627	3.5489	2.2627	3.5489	1.1081	3.9581	1.1107	3.6244
C2	3.0398		1.5377	2.5550	1.5377	2.5550	3.5489	2.2627	3.5489	2.2627	3.9581	1.1081	3.6244	1.1107
C3	2.5550	1.5377		1.3696	2.5484	2.8932	3.9817	3.5335	2.1384	1.0976	3.3515	2.1741	3.1808	2.1804
C4	1.5377	2.5550	1.3696		2.8932	2.5484	3.5335	3.9817	1.0976	2.1384	2.1741	3.3515	2.1804	3.1808
C5	2.5550	1.5377	2.5484	2.8932		1.3696	2.1384	1.0976	3.9817	3.5335	3.3515	2.1741	3.1808	2.1804
C6	1.5377	2.5550	2.8932	2.5484	1.3696		1.0976	2.1384	3.5335	3.9817	2.1741	3.3515	2.1804	3.1808
H7	2.2627	3.5489	3.9817	3.5335	2.1384	1.0976		2.4590	4.4267	5.0638	2.5146	4.2430	2.7135	4.1220
H8	3.5489	2.2627	3.5335	3.9817	1.0976	2.1384	2.4590		5.0638	4.4267	4.2430	2.5146	4.1220	2.7135
H9	2.2627	3.5489	2.1384	1.0976	3.9817	3.5335	4.4267	5.0638		2.4590	2.5146	4.2430	2.7135	4.1220
H10	3.5489	2.2627	1.0976	2.1384	3.5335	3.9817	5.0638	4.4267	2.4590		4.2430	2.5146	4.1220	2.7135
H11	1.1081	3.9581	3.3515	2.1741	3.3515	2.1741	2.5146	4.2430	2.5146	4.2430		4.7499	1.7753	4.6637
H12	3.9581	1.1081	2.1741	3.3515	2.1741	3.3515	4.2430	2.5146	4.2430	2.5146	4.7499		4.6637	1.7753
H13	1.1107	3.6244	3.1808	2.1804	3.1808	2.1804	2.7135	4.1220	2.7135	4.1220	1.7753	4.6637		3.9156
H14	3.6244	1.1107	2.1804	3.1808	2.1804	3.1808	4.1220	2.7135	4.1220	2.7135	4.6637	1.7753	3.9156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	122.895	C1	C4	H9	117.351
C1	C6	C5	122.895	C1	C6	H7	117.351
C2	C3	C4	122.895	C2	C3	H10	117.351
C2	C5	C6	122.895	C2	C5	H8	117.351
C3	C2	C5	111.927	C3	C2	H12	109.449
C3	C2	H14	109.787	C3	C4	H9	119.752
C4	C1	C6	111.927	C4	C1	H11	109.449
C4	C1	H13	109.787	C4	C3	H10	119.752
C5	C2	H12	109.449	C5	C2	H14	109.787
C5	C6	H7	119.752	C6	C1	H11	109.449
C6	C1	H13	109.787	C6	C5	H8	119.752
H11	C1	H13	106.281	H12	C2	H14	106.281

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

using model chemistry: MP2/LANL2DZ

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

using model chemistry: MP2/LANL2DZ

States and conformations

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