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	hartrees
Energy at 0K	-233.051138
Energy at 298.15K	-233.061298
Nuclear repulsion energy	213.551955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3058	23.59
2	A'	3311	3008	18.17
3	A'	3295	2993	8.69
4	A'	3278	2978	17.24
5	A'	3269	2970	19.27
6	A'	3226	2931	56.83
7	A'	3165	2875	24.98
8	A'	3145	2857	48.06
9	A'	1884	1712	23.28
10	A'	1808	1643	7.76
11	A'	1625	1476	2.84
12	A'	1600	1453	1.69
13	A'	1568	1424	2.38
14	A'	1541	1400	5.94
15	A'	1499	1362	17.05
16	A'	1448	1315	4.65
17	A'	1423	1292	0.83
18	A'	1397	1269	0.04
19	A'	1275	1158	5.97
20	A'	1164	1058	0.89
21	A'	1114	1012	3.21
22	A'	1016	923	0.70
23	A'	937	851	1.60
24	A'	605	550	1.84
25	A'	497	452	0.42
26	A'	329	298	1.09
27	A'	160	145	0.84
28	A"	3228	2933	57.17
29	A"	3162	2872	25.39
30	A"	1616	1468	6.18
31	A"	1399	1271	0.54
32	A"	1206	1096	3.14
33	A"	1144	1040	43.09
34	A"	1093	993	20.91
35	A"	1048	952	44.19
36	A"	966	878	1.13
37	A"	829	753	5.39
38	A"	692	629	2.52
39	A"	322	293	1.61
40	A"	244	222	1.00
41	A"	164	149	0.88
42	A"	110	100	0.15

Atom	x (Å)	y (Å)	z (Å)
H1	-0.127	3.953	0.000
H2	1.359	2.879	0.000
C3	0.285	2.959	0.000
H4	-1.564	2.016	0.000
C5	-0.492	1.889	0.000
H6	1.071	0.386	0.000
C7	0.000	0.508	0.000
H8	-1.863	-0.383	0.000
C9	-0.796	-0.550	0.000
H10	-0.843	-2.478	0.866
H11	-0.843	-2.478	-0.866
C12	-0.388	-1.999	0.000
H13	1.294	-3.348	0.000
H14	1.594	-1.860	-0.879
H15	1.594	-1.860	0.879
C16	1.112	-2.278	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8338	1.0753	2.4112	2.0950	3.7624	3.4470	4.6699	4.5519	6.5276	6.5276	5.9576	7.4379	6.1255	6.1255	6.3528
H2	1.8338		1.0773	3.0474	2.0988	2.5092	2.7327	4.5848	4.0495	5.8557	5.8557	5.1813	6.2272	4.8253	4.8253	5.1626
C3	1.0753	1.0773		2.0753	1.3221	2.6907	2.4680	3.9729	3.6719	5.6199	5.6199	5.0041	6.3878	5.0708	5.0708	5.3025
H4	2.4112	3.0474	2.0753		1.0789	3.0976	2.1722	2.4171	2.6782	4.6323	4.6323	4.1838	6.0778	5.0757	5.0757	5.0595
C5	2.0950	2.0988	1.3221	1.0789		2.1685	1.4666	2.6539	2.4583	4.4659	4.4659	3.8903	5.5339	4.3798	4.3798	4.4658
H6	3.7624	2.5092	2.6907	3.0976	2.1685		1.0775	3.0330	2.0878	3.5516	3.5516	2.7959	3.7409	2.4681	2.4681	2.6645
C7	3.4470	2.7327	2.4680	2.1722	1.4666	1.0775		2.0653	1.3237	3.2209	3.2209	2.5371	4.0675	2.9866	2.9866	2.9999
H8	4.6699	4.5848	3.9729	2.4171	2.6539	3.0330	2.0653		1.0808	2.4858	2.4858	2.1889	4.3319	3.8609	3.8609	3.5282
C9	4.5519	4.0495	3.6719	2.6782	2.4583	2.0878	1.3237	1.0808		2.1137	2.1137	1.5057	3.4925	2.8631	2.8631	2.5743
H10	6.5276	5.8557	5.6199	4.6323	4.4659	3.5516	3.2209	2.4858	2.1137		1.7323	1.0893	2.4653	3.0604	2.5140	2.1484
H11	6.5276	5.8557	5.6199	4.6323	4.4659	3.5516	3.2209	2.4858	2.1137	1.7323		1.0893	2.4653	2.5140	3.0604	2.1484
C12	5.9576	5.1813	5.0041	4.1838	3.8903	2.7959	2.5371	2.1889	1.5057	1.0893	1.0893		2.1560	2.1720	2.1720	1.5258
H13	7.4379	6.2272	6.3878	6.0778	5.5339	3.7409	4.0675	4.3319	3.4925	2.4653	2.4653	2.1560		1.7541	1.7541	1.0854
H14	6.1255	4.8253	5.0708	5.0757	4.3798	2.4681	2.9866	3.8609	2.8631	3.0604	2.5140	2.1720	1.7541		1.7582	1.0858
H15	6.1255	4.8253	5.0708	5.0757	4.3798	2.4681	2.9866	3.8609	2.8631	2.5140	3.0604	2.1720	1.7541	1.7582		1.0858
C16	6.3528	5.1626	5.3025	5.0595	4.4658	2.6645	2.9999	3.5282	2.5743	2.1484	2.1484	1.5258	1.0854	1.0858	1.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.837	H1	C3	C5	121.478
H2	C3	C5	121.684	C3	C5	H4	119.263
C3	C5	C7	124.412	H4	C5	C7	116.325
C5	C7	H6	116.097	C5	C7	C9	123.448
H6	C7	C9	120.454	C7	C9	H8	118.039
C7	C9	C12	127.334	H8	C9	C12	114.627
C9	C12	H10	108.011	C9	C12	H11	108.011
C9	C12	C16	116.245	H10	C12	H11	105.342
H10	C12	C16	109.337	H11	C12	C16	109.337
C12	C16	H13	110.165	C12	C16	H14	111.428
C12	C16	H15	111.428	H13	C16	H14	107.778
H13	C16	H15	107.778	H14	C16	H15	108.116

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: HF/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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Number	Element	Mulliken
1	H	0.108
2	H	0.098
3	C	-0.186
4	H	0.091
5	C	-0.129
6	H	0.096
7	C	-0.103
8	H	0.090
9	C	-0.141
10	H	0.100
11	H	0.100
12	C	-0.140
13	H	0.095
14	H	0.096
15	H	0.096
16	C	-0.270

	x	y	z	Total
	-0.158	-0.657	0.000	0.676
CHELPG
AIM
ESP

	x	y	z
x	9.605	2.144	0.000
y	2.144	15.544	0.000
z	0.000	0.000	6.114

<r²>	249.358
(<r²>)^1/2	15.791

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)