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	hartrees
Energy at 0K	-233.932915
Energy at 298.15K	-233.942576
HF Energy	-233.009180
Nuclear repulsion energy	214.514622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3111	18.02
2	A	3253	3030	8.83
3	A	3237	3016	22.22
4	A	3232	3011	50.59
5	A	3225	3004	1.95
6	A	3209	2990	9.14
7	A	3188	2970	20.15
8	A	3141	2926	14.41
9	A	3118	2905	31.41
10	A	3100	2888	27.69
11	A	1796	1673	0.83
12	A	1755	1635	12.73
13	A	1551	1445	9.79
14	A	1530	1425	5.00
15	A	1527	1423	9.34
16	A	1498	1395	2.34
17	A	1472	1372	2.81
18	A	1422	1325	1.25
19	A	1372	1279	1.66
20	A	1361	1268	1.91
21	A	1357	1264	1.92
22	A	1258	1172	1.38
23	A	1169	1089	3.66
24	A	1145	1067	5.68
25	A	1097	1022	2.72
26	A	1078	1004	4.79
27	A	1043	972	15.77
28	A	1013	944	41.54
29	A	990	922	5.74
30	A	949	884	1.38
31	A	933	869	39.18
32	A	915	853	3.35
33	A	785	731	0.17
34	A	602	561	4.14
35	A	553	515	9.19
36	A	475	443	0.37
37	A	324	302	0.37
38	A	285	266	1.75
39	A	202	188	0.97
40	A	156	146	0.41
41	A	125	116	0.07
42	A	74	69	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.761	0.469	0.024
H2	2.997	1.247	-0.703
H3	2.676	0.932	1.005
H4	3.605	-0.221	0.043
C5	1.494	-0.245	-0.347
H6	1.489	-0.737	-1.315
C7	0.401	-0.311	0.421
H8	0.396	0.185	1.387
C9	-0.857	-1.045	0.052
H10	-0.707	-1.577	-0.891
H11	-1.061	-1.814	0.803
C12	-2.080	-0.168	-0.067
H13	-3.020	-0.700	-0.161
C14	-2.085	1.169	-0.081
H15	-3.007	1.723	-0.179
H16	-1.176	1.748	0.004

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0900	1.0883	1.0900	1.5015	2.2061	2.5178	2.7447	3.9224	4.1294	4.5196	4.8837	5.9012	4.8976	5.9062	4.1398
H2	1.0900		1.7656	1.7549	2.1477	2.5665	3.2299	3.5016	4.5472	4.6617	5.3012	5.3086	6.3475	5.1207	6.0455	4.2623
H3	1.0883	1.7656		1.7653	2.1476	3.0950	2.6581	2.4297	4.1593	4.6191	4.6417	4.9979	6.0390	4.8889	5.8583	4.0626
H4	1.0900	1.7549	1.7653		2.1476	2.5677	3.2279	3.5024	4.5376	4.6161	4.9886	5.6863	6.6456	5.8587	6.8952	5.1707
C5	1.5015	2.1477	2.1476	2.1476		1.0858	1.3374	2.0968	2.5149	2.6292	3.2108	3.5851	4.5402	3.8570	4.9146	3.3498
H6	2.2061	2.5665	3.0950	2.5677	1.0858		2.0923	3.0568	2.7323	2.3888	3.4850	3.8227	4.6538	4.2340	5.2488	3.8749
C7	2.5178	3.2299	2.6581	3.2279	1.3374	2.0923		1.0861	1.5019	2.1329	2.1306	2.5322	3.4915	2.9363	4.0136	2.6268
H8	2.7447	3.5016	2.4297	3.5024	2.0968	3.0568	1.0861		2.2055	3.0836	2.5410	2.8932	3.8536	3.0463	4.0496	2.6131
C9	3.9224	4.5472	4.1593	4.5376	2.5149	2.7323	1.5019	2.2055		1.0929	1.0938	1.5098	2.2008	2.5357	3.5127	2.8116
H10	4.1294	4.6617	4.6191	4.6161	2.6292	2.3888	2.1329	3.0836	1.0929		1.7466	2.1326	2.5787	3.1776	4.0850	3.4751
H11	4.5196	5.3012	4.6417	4.9886	3.2108	3.4850	2.1306	2.5410	1.0938	1.7466		2.1227	2.4513	3.2756	4.1548	3.6521
C12	4.8837	5.3086	4.9979	5.6863	3.5851	3.8227	2.5322	2.8932	1.5098	2.1326	2.1227		1.0845	1.3373	2.1091	2.1195
H13	5.9012	6.3475	6.0390	6.6456	4.5402	4.6538	3.4915	3.8536	2.2008	2.5787	2.4513	1.0845		2.0919	2.4237	3.0694
C14	4.8976	5.1207	4.8889	5.8587	3.8570	4.2340	2.9363	3.0463	2.5357	3.1776	3.2756	1.3373	2.0919		1.0799	1.0808
H15	5.9062	6.0455	5.8583	6.8952	4.9146	5.2488	4.0136	4.0496	3.5127	4.0850	4.1548	2.1091	2.4237	1.0799		1.8399
H16	4.1398	4.2623	4.0626	5.1707	3.3498	3.8749	2.6268	2.6131	2.8116	3.4751	3.6521	2.1195	3.0694	1.0808	1.8399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.082	C1	C5	C7	124.867
H2	C1	H3	108.294	H2	C1	H4	107.219
H2	C1	C5	110.942	H3	C1	H4	108.269
H3	C1	C5	111.040	H4	C1	C5	110.937
C5	C7	H8	119.449	C5	C7	C9	124.579
H6	C5	C7	119.051	C7	C9	H10	109.557
C7	C9	H11	109.324	C7	C9	C12	114.441
H8	C7	C9	115.970	C9	C12	H13	115.074
C9	C12	C14	125.796	H10	C9	H11	106.016
H10	C9	C12	108.989	H11	C9	C12	108.170
C12	C14	H15	121.144	C12	C14	H16	122.096
H13	C12	C14	119.126	H15	C14	H16	116.760

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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