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	hartrees
Energy at 0K	-232.653832
Energy at 298.15K	-232.662377
HF Energy	-231.850698
Nuclear repulsion energy	216.698768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3064	0.00
2	A_g	3046	2901	0.00
3	A_g	1748	1665	0.00
4	A_g	1463	1394	0.00
5	A_g	1219	1161	0.00
6	A_g	879	837	0.00
7	A_g	533	507	0.00
8	A_u	1211	1153	0.00
9	A_u	984	937	0.00
10	A_u	369	351	0.00
11	B_1g	3192	3041	0.00
12	B_1g	1420	1352	0.00
13	B_1g	1351	1287	0.00
14	B_1g	1065	1014	0.00
15	B_1g	569	542	0.00
16	B_1u	3082	2936	39.38
17	B_1u	991	943	21.74
18	B_1u	631	601	56.88
19	B_1u	101	96	0.82
20	B_2g	3084	2937	0.00
21	B_2g	989	942	0.00
22	B_2g	966	920	0.00
23	B_2g	367	349	0.00
24	B_2u	3216	3063	63.57
25	B_2u	1705	1624	4.97
26	B_2u	1392	1326	0.00
27	B_2u	1167	1112	0.02
28	B_2u	967	921	0.14
29	B_3g	1221	1163	0.00
30	B_3g	723	688	0.00
31	B_3u	3192	3041	12.15
32	B_3u	3048	2903	74.26
33	B_3u	1466	1396	5.60
34	B_3u	1434	1366	0.20
35	B_3u	960	914	0.19
36	B_3u	920	877	9.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.000	0.000
C2	-1.510	0.000	0.000
C3	-0.675	1.255	0.000
C4	0.675	1.255	0.000
C5	-0.675	-1.255	0.000
C6	0.675	-1.255	0.000
H7	1.208	-2.213	0.000
H8	-1.208	-2.213	0.000
H9	1.208	2.213	0.000
H10	-1.208	2.213	0.000
H11	2.185	0.000	0.879
H12	-2.185	0.000	0.879
H13	2.185	0.000	-0.879
H14	-2.185	0.000	-0.879

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0193	2.5192	1.5070	2.5192	1.5070	2.2338	3.5053	2.2338	3.5053	1.1084	3.7979	1.1084	3.7979
C2	3.0193		1.5070	2.5192	1.5070	2.5192	3.5053	2.2338	3.5053	2.2338	3.7979	1.1084	3.7979	1.1084
C3	2.5192	1.5070		1.3498	2.5093	2.8493	3.9464	3.5089	2.1134	1.0972	3.2444	2.1511	3.2444	2.1511
C4	1.5070	2.5192	1.3498		2.8493	2.5093	3.5089	3.9464	1.0972	2.1134	2.1511	3.2444	2.1511	3.2444
C5	2.5192	1.5070	2.5093	2.8493		1.3498	2.1134	1.0972	3.9464	3.5089	3.2444	2.1511	3.2444	2.1511
C6	1.5070	2.5192	2.8493	2.5093	1.3498		1.0972	2.1134	3.5089	3.9464	2.1511	3.2444	2.1511	3.2444
H7	2.2338	3.5053	3.9464	3.5089	2.1134	1.0972		2.4169	4.4268	5.0436	2.5740	4.1458	2.5740	4.1458
H8	3.5053	2.2338	3.5089	3.9464	1.0972	2.1134	2.4169		5.0436	4.4268	4.1458	2.5740	4.1458	2.5740
H9	2.2338	3.5053	2.1134	1.0972	3.9464	3.5089	4.4268	5.0436		2.4169	2.5740	4.1458	2.5740	4.1458
H10	3.5053	2.2338	1.0972	2.1134	3.5089	3.9464	5.0436	4.4268	2.4169		4.1458	2.5740	4.1458	2.5740
H11	1.1084	3.7979	3.2444	2.1511	3.2444	2.1511	2.5740	4.1458	2.5740	4.1458		4.3702	1.7576	4.7104
H12	3.7979	1.1084	2.1511	3.2444	2.1511	3.2444	4.1458	2.5740	4.1458	2.5740	4.3702		4.7104	1.7576
H13	1.1084	3.7979	3.2444	2.1511	3.2444	2.1511	2.5740	4.1458	2.5740	4.1458	1.7576	4.7104		4.3702
H14	3.7979	1.1084	2.1511	3.2444	2.1511	3.2444	4.1458	2.5740	4.1458	2.5740	4.7104	1.7576	4.3702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.637	C1	C4	H9	117.269
C1	C6	C5	123.637	C1	C6	H7	117.269
C2	C3	C4	123.637	C2	C3	H10	117.269
C2	C5	C6	123.637	C2	C5	H8	117.269
C3	C2	C5	112.725	C3	C2	H12	109.729
C3	C2	H14	109.729	C3	C4	H9	119.094
C4	C1	C6	112.725	C4	C1	H11	109.729
C4	C1	H13	109.729	C4	C3	H10	119.094
C5	C2	H12	109.729	C5	C2	H14	109.729
C5	C6	H7	119.094	C6	C1	H11	109.729
C6	C1	H13	109.729	C6	C5	H8	119.094
H11	C1	H13	104.908	H12	C2	H14	104.908

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

using model chemistry: MP2/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	0.063
2	C	0.063
3	C	-0.107
4	C	-0.107
5	C	-0.107
6	C	-0.107
7	H	0.024
8	H	0.024
9	H	0.024
10	H	0.024
11	H	0.051
12	H	0.051
13	H	0.051
14	H	0.051

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/cc-pVDZ

States and conformations

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