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	hartrees
Energy at 0K	-233.261852
Energy at 298.15K	-233.271557
HF Energy	-233.261852
Nuclear repulsion energy	214.977072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3102	13.57
2	A	3198	3031	12.74
3	A	3191	3024	32.12
4	A	3183	3017	2.49
5	A	3182	3016	10.66
6	A	3152	2988	7.97
7	A	3129	2965	16.46
8	A	3098	2937	11.72
9	A	3071	2911	20.85
10	A	3063	2903	19.52
11	A	1779	1686	0.63
12	A	1745	1654	8.86
13	A	1563	1481	13.32
14	A	1553	1472	10.13
15	A	1539	1459	16.07
16	A	1498	1420	3.80
17	A	1472	1395	8.83
18	A	1405	1332	0.93
19	A	1386	1314	0.36
20	A	1378	1306	2.54
21	A	1365	1294	0.57
22	A	1279	1213	1.06
23	A	1167	1106	5.74
24	A	1143	1083	4.08
25	A	1117	1059	0.54
26	A	1067	1011	4.60
27	A	1058	1003	5.47
28	A	1033	979	41.24
29	A	1011	959	50.75
30	A	991	939	21.72
31	A	926	878	1.32
32	A	918	870	4.34
33	A	811	769	0.80
34	A	628	596	7.28
35	A	562	533	10.64
36	A	481	456	0.34
37	A	331	314	0.70
38	A	293	277	1.94
39	A	196	186	1.84
40	A	154	146	0.49
41	A	128	121	0.04
42	A	68	65	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.740	0.466	0.031
H2	2.966	1.271	-0.678
H3	2.661	0.902	1.032
H4	3.592	-0.225	0.022
C5	1.470	-0.246	-0.353
H6	1.453	-0.704	-1.341
C7	0.396	-0.345	0.423
H8	0.401	0.121	1.407
C9	-0.874	-1.056	0.036
H10	-0.740	-1.569	-0.927
H11	-1.093	-1.840	0.777
C12	-2.076	-0.140	-0.060
H13	-3.041	-0.638	-0.134
C14	-2.022	1.186	-0.074
H15	-2.922	1.787	-0.153
H16	-1.076	1.714	-0.021

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0970	1.0947	1.0971	1.5052	2.2153	2.5109	2.7351	3.9212	4.1430	4.5344	4.8550	5.8875	4.8173	5.8164	4.0148
H2	1.0970		1.7764	1.7668	2.1551	2.5747	3.2295	3.4998	4.5467	4.6755	5.3169	5.2724	6.3264	5.0252	5.9333	4.1185
H3	1.0947	1.7764		1.7760	2.1576	3.1099	2.6569	2.4205	4.1622	4.6378	4.6557	4.9724	6.0206	4.8211	5.7758	3.9668
H4	1.0971	1.7668	1.7760		2.1549	2.5820	3.2233	3.4956	4.5429	4.6338	5.0126	5.6698	6.6479	5.7897	6.8196	5.0546
C5	1.5052	2.1551	2.1576	2.1549		1.0891	1.3289	2.0918	2.5109	2.6389	3.2230	3.5605	4.5338	3.7851	4.8439	3.2303
H6	2.2153	2.5747	3.1099	2.5820	1.0891		2.0872	3.0558	2.7269	2.3932	3.5010	3.7966	4.6537	4.1534	5.1721	3.7392
C7	2.5109	3.2295	2.6569	3.2233	1.3289	2.0872		1.0891	1.5058	2.1465	2.1391	2.5274	3.4941	2.9052	3.9856	2.5698
H8	2.7351	3.4998	2.4205	3.4956	2.0918	3.0558	1.0891		2.2112	3.0988	2.5444	2.8908	3.8467	3.0332	4.0308	2.5991
C9	3.9212	4.5467	4.1622	4.5429	2.5109	2.7269	1.5058	2.2112		1.0994	1.1002	1.5147	2.2137	2.5215	3.5088	2.7781
H10	4.1430	4.6755	4.6378	4.6338	2.6389	2.3932	2.1465	3.0988	1.0994		1.7605	2.1403	2.6065	3.1563	4.0773	3.4225
H11	4.5344	5.3169	4.6557	5.0126	3.2230	3.5010	2.1391	2.5444	1.1002	1.7605		2.1349	2.4640	3.2780	4.1670	3.6425
C12	4.8550	5.2724	4.9724	5.6698	3.5605	3.7966	2.5274	2.8908	1.5147	2.1403	2.1349		1.0880	1.3271	2.1062	2.1072
H13	5.8875	6.3264	6.0206	6.6479	4.5338	4.6537	3.4941	3.8467	2.2137	2.6065	2.4640	1.0880		2.0896	2.4275	3.0669
C14	4.8173	5.0252	4.8211	5.7897	3.7851	4.1534	2.9052	3.0332	2.5215	3.1563	3.2780	1.3271	2.0896		1.0845	1.0853
H15	5.8164	5.9333	5.7758	6.8196	4.8439	5.1721	3.9856	4.0308	3.5088	4.0773	4.1670	2.1062	2.4275	1.0845		1.8521
H16	4.0148	4.1185	3.9668	5.0546	3.2303	3.7392	2.5698	2.5991	2.7781	3.4225	3.6425	2.1072	3.0669	1.0853	1.8521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.363	C1	C5	C7	124.618
H2	C1	H3	108.301	H2	C1	H4	107.278
H2	C1	C5	110.847	H3	C1	H4	108.260
H3	C1	C5	111.189	H4	C1	C5	110.827
C5	C7	H8	119.457	C5	C7	C9	124.574
H6	C5	C7	119.019	C7	C9	H10	109.985
C7	C9	H11	109.352	C7	C9	C12	113.598
H8	C7	C9	115.964	C9	C12	H13	115.566
C9	C12	C14	124.935	H10	C9	H11	106.338
H10	C9	C12	108.885	H11	C9	C12	108.416
C12	C14	H15	121.376	C12	C14	H16	121.413
H13	C12	C14	119.494	H15	C14	H16	117.207

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

using model chemistry: wB97X-D/3-21G*

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	-0.658
2	H	0.221
3	H	0.216
4	H	0.222
5	C	-0.195
6	H	0.204
7	C	-0.178
8	H	0.207
9	C	-0.518
10	H	0.230
11	H	0.229
12	C	-0.183
13	H	0.209
14	C	-0.425
15	H	0.205
16	H	0.213

	x	y	z	Total
	0.297	-0.215	-0.048	0.370
CHELPG
AIM
ESP

	x	y	z
x	10.912	0.516	-0.893
y	0.516	8.550	0.215
z	-0.893	0.215	6.251

<r²>	229.497
(<r²>)^1/2	15.149

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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