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	hartrees
Energy at 0K	-233.287971
Energy at 298.15K	-233.297306
Nuclear repulsion energy	208.731923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3077	3019	0.00
2	A_g	3061	3004	0.00
3	A_g	3055	2998	0.00
4	A_g	2966	2910	0.00
5	A_g	1730	1698	0.00
6	A_g	1454	1427	0.00
7	A_g	1378	1352	0.00
8	A_g	1315	1291	0.00
9	A_g	1283	1259	0.00
10	A_g	1194	1172	0.00
11	A_g	1137	1115	0.00
12	A_g	915	898	0.00
13	A_g	432	424	0.00
14	A_g	326	320	0.00
15	A_u	3023	2966	24.78
16	A_u	1433	1407	19.74
17	A_u	1021	1001	2.58
18	A_u	998	979	51.15
19	A_u	748	734	8.38
20	A_u	265	260	1.81
21	A_u	176	173	0.00
22	A_u	107	105	2.31
23	B_g	3023	2966	0.00
24	B_g	1434	1407	0.00
25	B_g	1023	1004	0.00
26	B_g	932	915	0.00
27	B_g	841	825	0.00
28	B_g	337	331	0.00
29	B_g	207	203	0.00
30	B_u	3077	3019	68.95
31	B_u	3064	3007	19.30
32	B_u	3059	3002	6.20
33	B_u	2965	2910	64.15
34	B_u	1695	1664	8.81
35	B_u	1447	1420	29.45
36	B_u	1371	1345	7.00
37	B_u	1284	1260	2.37
38	B_u	1217	1194	1.78
39	B_u	1093	1073	0.10
40	B_u	933	916	51.53
41	B_u	529	519	0.13
42	B_u	134	131	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.321	-3.145	0.000
C2	0.321	3.145	0.000
C3	0.321	0.642	0.000
C4	-0.321	-0.642	0.000
C5	-0.330	1.818	0.000
C6	0.330	-1.818	0.000
H7	-1.421	-3.055	0.000
H8	1.421	3.055	0.000
H9	-0.029	-3.745	0.884
H10	-0.029	-3.745	-0.884
H11	0.029	3.745	0.884
H12	0.029	3.745	-0.884
H13	1.423	0.645	0.000
H14	-1.423	-0.645	0.000
H15	-1.431	1.800	0.000
H16	1.431	-1.800	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3233	3.8408	2.5038	4.9630	1.4784	1.1038	6.4405	1.1071	1.1071	6.9555	6.9555	4.1724	2.7325	5.0682	2.2089
C2	6.3233		2.5038	3.8408	1.4784	4.9630	6.4405	1.1038	6.9555	6.9555	1.1071	1.1071	2.7325	4.1724	2.2089	5.0682
C3	3.8408	2.5038		1.4344	1.3440	2.4593	4.0864	2.6526	4.4882	4.4882	3.2399	3.2399	1.1026	2.1671	2.1000	2.6820
C4	2.5038	3.8408	1.4344		2.4593	1.3440	2.6526	4.0864	3.2399	3.2399	4.4882	4.4882	2.1671	1.1026	2.6820	2.1000
C5	4.9630	1.4784	1.3440	2.4593		3.6948	4.9936	2.1438	5.6404	5.6404	2.1503	2.1503	2.1090	2.6947	1.1015	4.0233
C6	1.4784	4.9630	2.4593	1.3440	3.6948		2.1438	4.9936	2.1503	2.1503	5.6404	5.6404	2.6947	2.1090	4.0233	1.1015
H7	1.1038	6.4405	4.0864	2.6526	4.9936	2.1438		6.7389	1.7873	1.7873	7.0089	7.0089	4.6670	2.4101	4.8550	3.1160
H8	6.4405	1.1038	2.6526	4.0864	2.1438	4.9936	6.7389		7.0089	7.0089	1.7873	1.7873	2.4101	4.6670	3.1160	4.8550
H9	1.1071	6.9555	4.4882	3.2399	5.6404	2.1503	1.7873	7.0089		1.7674	7.4900	7.6957	4.7076	3.5120	5.7871	2.5876
H10	1.1071	6.9555	4.4882	3.2399	5.6404	2.1503	1.7873	7.0089	1.7674		7.6957	7.4900	4.7076	3.5120	5.7871	2.5876
H11	6.9555	1.1071	3.2399	4.4882	2.1503	5.6404	7.0089	1.7873	7.4900	7.6957		1.7674	3.5120	4.7076	2.5876	5.7871
H12	6.9555	1.1071	3.2399	4.4882	2.1503	5.6404	7.0089	1.7873	7.6957	7.4900	1.7674		3.5120	4.7076	2.5876	5.7871
H13	4.1724	2.7325	1.1026	2.1671	2.1090	2.6947	4.6670	2.4101	4.7076	4.7076	3.5120	3.5120		3.1251	3.0790	2.4449
H14	2.7325	4.1724	2.1671	1.1026	2.6947	2.1090	2.4101	4.6670	3.5120	3.5120	4.7076	4.7076	3.1251		2.4449	3.0790
H15	5.0682	2.2089	2.1000	2.6820	1.1015	4.0233	4.8550	3.1160	5.7871	5.7871	2.5876	2.5876	3.0790	2.4449		4.5988
H16	2.2089	5.0682	2.6820	2.1000	4.0233	1.1015	3.1160	4.8550	2.5876	2.5876	5.7871	5.7871	2.4449	3.0790	4.5988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.956	C1	C6	H16	117.036
C2	C5	C3	124.956	C2	C5	H15	117.036
C3	C4	C6	124.503	C3	C4	H14	116.743
C3	C5	H15	118.008	C4	C3	C5	124.503
C4	C3	H13	116.743	C4	C6	H16	118.008
C5	C2	H8	111.421	C5	C2	H11	111.736
C5	C2	H12	111.736	C5	C3	H13	118.754
C6	C1	H7	111.421	C6	C1	H9	111.736
C6	C1	H10	111.736	C6	C4	H14	118.754
H7	C1	H9	107.879	H7	C1	H10	107.879
H8	C2	H11	107.879	H8	C2	H12	107.879
H9	C1	H10	105.921	H11	C2	H12	105.921

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)

using model chemistry: LSDA/6-31G*

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	-0.598
2	C	-0.598
3	C	-0.113
4	C	-0.113
5	C	-0.122
6	C	-0.122
7	H	0.182
8	H	0.182
9	H	0.189
10	H	0.189
11	H	0.189
12	H	0.189
13	H	0.131
14	H	0.131
15	H	0.142
16	H	0.142

	x	y	z
x	8.850	-0.893	0.000
y	-0.893	19.258	0.000
z	0.000	0.000	5.454

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,E)-)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)