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	hartrees
Energy at 0K	-233.948109
Energy at 298.15K	-233.957731
HF Energy	-233.027077
Nuclear repulsion energy	214.877511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3111	13.71
2	A	3192	3023	10.09
3	A	3178	3010	43.13
4	A	3176	3008	21.28
5	A	3168	3000	7.27
6	A	3162	2995	2.67
7	A	3144	2978	18.17
8	A	3101	2937	13.89
9	A	3071	2908	26.20
10	A	3058	2896	25.02
11	A	1739	1647	0.95
12	A	1703	1613	8.66
13	A	1535	1454	12.82
14	A	1519	1438	8.03
15	A	1512	1432	12.66
16	A	1460	1383	4.76
17	A	1451	1375	4.95
18	A	1389	1316	0.64
19	A	1353	1281	0.71
20	A	1338	1267	1.49
21	A	1335	1264	0.93
22	A	1246	1180	1.05
23	A	1154	1093	3.24
24	A	1136	1076	4.86
25	A	1082	1025	0.42
26	A	1067	1011	4.53
27	A	1027	973	18.88
28	A	992	940	42.15
29	A	978	926	6.53
30	A	942	892	1.64
31	A	902	855	16.11
32	A	899	851	22.98
33	A	776	735	0.26
34	A	606	574	5.79
35	A	545	516	8.99
36	A	472	447	0.36
37	A	324	307	0.55
38	A	286	270	1.52
39	A	201	191	1.09
40	A	156	148	0.58
41	A	129	122	0.06
42	A	75	71	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	2.733	0.461	0.036
H2	2.945	1.315	-0.613
H3	2.677	0.821	1.066
H4	3.586	-0.219	-0.041
C5	1.460	-0.221	-0.367
H6	1.413	-0.613	-1.384
C7	0.394	-0.380	0.430
H8	0.427	0.015	1.446
C9	-0.878	-1.060	0.021
H10	-0.739	-1.556	-0.948
H11	-1.109	-1.862	0.735
C12	-2.068	-0.136	-0.060
H13	-3.043	-0.618	-0.139
C14	-2.006	1.201	-0.060
H15	-2.905	1.803	-0.130
H16	-1.058	1.724	0.005

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0942	1.0921	1.0942	1.4992	2.2161	2.5167	2.7393	3.9180	4.1342	4.5431	4.8390	5.8778	4.7966	5.7977	3.9954
H2	1.0942		1.7709	1.7586	2.1511	2.5805	3.2364	3.5036	4.5457	4.6831	5.3244	5.2488	6.3101	4.9830	5.8907	4.0710
H3	1.0921	1.7709		1.7706	2.1495	3.1073	2.6577	2.4206	4.1558	4.6239	4.6522	4.9704	6.0200	4.8314	5.7929	3.9866
H4	1.0942	1.7586	1.7706		2.1511	2.5842	3.2311	3.5001	4.5429	4.6171	5.0340	5.6552	6.6415	5.7693	6.7996	5.0344
C5	1.4992	2.1511	2.1495	2.1511		1.0909	1.3404	2.0999	2.5139	2.6375	3.2411	3.5425	4.5256	3.7582	4.8170	3.2029
H6	2.2161	2.5805	3.1073	2.5842	1.0909		2.0933	3.0620	2.7244	2.3898	3.5225	3.7552	4.6264	4.0901	5.1045	3.6735
C7	2.5167	3.2364	2.6577	3.2311	1.3404	2.0933		1.0912	1.4987	2.1365	2.1321	2.5221	3.4911	2.9150	3.9952	2.5917
H8	2.7393	3.5036	2.4206	3.5001	2.0999	3.0620	1.0912		2.2112	3.0922	2.5274	2.9181	3.8664	3.0969	4.0963	2.6837
C9	3.9180	4.5457	4.1558	4.5429	2.5139	2.7244	1.4987	2.2112		1.0976	1.0981	1.5096	2.2154	2.5285	3.5116	2.7907
H10	4.1342	4.6831	4.6239	4.6171	2.6375	2.3898	2.1365	3.0922	1.0976		1.7504	2.1385	2.6156	3.1613	4.0795	3.4307
H11	4.5431	5.3244	4.6522	5.0340	3.2411	3.5225	2.1321	2.5274	1.0981	1.7504		2.1293	2.4605	3.2898	4.1725	3.6608
C12	4.8390	5.2488	4.9704	5.6552	3.5425	3.7552	2.5221	2.9181	1.5096	2.1385	2.1293		1.0898	1.3385	2.1127	2.1181
H13	5.8778	6.3101	6.0200	6.6415	4.5256	4.6264	3.4911	3.8664	2.2154	2.6156	2.4605	1.0898		2.0952	2.4244	3.0735
C14	4.7966	4.9830	4.8314	5.7693	3.7582	4.0901	2.9150	3.0969	2.5285	3.1613	3.2898	1.3385	2.0952		1.0845	1.0847
H15	5.7977	5.8907	5.7929	6.7996	4.8170	5.1045	3.9952	4.0963	3.5116	4.0795	4.1725	2.1127	2.4244	1.0845		1.8541
H16	3.9954	4.0710	3.9866	5.0344	3.2029	3.6735	2.5917	2.6837	2.7907	3.4307	3.6608	2.1181	3.0735	1.0847	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.772	C1	C5	C7	124.728
H2	C1	H3	108.195	H2	C1	H4	106.948
H2	C1	C5	111.125	H3	C1	H4	108.159
H3	C1	C5	111.127	H4	C1	C5	111.122
C5	C7	H8	119.097	C5	C7	C9	124.528
H6	C5	C7	118.500	C7	C9	H10	109.789
C7	C9	H11	109.412	C7	C9	C12	113.939
H8	C7	C9	116.370	C9	C12	H13	115.986
C9	C12	C14	125.084	H10	C9	H11	105.727
H10	C9	C12	109.194	H11	C9	C12	108.449
C12	C14	H15	121.012	C12	C14	H16	121.527
H13	C12	C14	118.922	H15	C14	H16	117.460

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: MP2=FULL/6-311G*

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 C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)