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	hartrees
Energy at 0K	-234.624868
Energy at 298.15K	-234.634649
Nuclear repulsion energy	212.410165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3116	18.70
2	A'	3167	3041	25.59
3	A'	3163	3037	5.10
4	A'	3147	3022	16.31
5	A'	3134	3010	18.28
6	A'	3122	2998	36.70
7	A'	3052	2931	20.66
8	A'	3007	2888	38.19
9	A'	1737	1668	19.57
10	A'	1689	1622	3.11
11	A'	1539	1478	4.24
12	A'	1505	1445	3.07
13	A'	1475	1417	1.42
14	A'	1441	1383	4.79
15	A'	1398	1343	20.22
16	A'	1354	1300	3.84
17	A'	1335	1282	0.75
18	A'	1306	1255	0.15
19	A'	1211	1163	4.57
20	A'	1101	1057	3.19
21	A'	1052	1010	3.04
22	A'	962	924	1.14
23	A'	895	859	2.18
24	A'	570	548	2.93
25	A'	470	451	0.38
26	A'	308	296	0.59
27	A'	150	144	0.69
28	A"	3118	2994	35.09
29	A"	3024	2904	23.31
30	A"	1529	1468	5.62
31	A"	1304	1252	0.10
32	A"	1115	1071	1.08
33	A"	1057	1015	31.15
34	A"	994	954	4.48
35	A"	918	882	36.85
36	A"	876	841	1.35
37	A"	773	743	6.61
38	A"	639	614	0.57
39	A"	306	294	1.54
40	A"	236	227	0.34
41	A"	161	154	0.73
42	A"	114	110	0.20

Atom	x (Å)	y (Å)	z (Å)
H1	-0.066	3.978	0.000
H2	1.416	2.872	0.000
C3	0.333	2.968	0.000
H4	-1.549	2.033	0.000
C5	-0.468	1.892	0.000
H6	1.080	0.370	0.000
C7	0.000	0.512	0.000
H8	-1.895	-0.374	0.000
C9	-0.818	-0.554	0.000
H10	-0.878	-2.493	0.872
H11	-0.878	-2.493	-0.872
C12	-0.415	-2.004	0.000
H13	1.281	-3.362	0.000
H14	1.575	-1.858	-0.886
H15	1.575	-1.858	0.886
C16	1.090	-2.284	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8496	1.0858	2.4452	2.1242	3.7854	3.4662	4.7200	4.5935	6.5794	6.5794	5.9919	7.4626	6.1269	6.1269	6.3674
H2	1.8496		1.0879	3.0818	2.1237	2.5244	2.7523	4.6367	4.0901	5.8997	5.8997	5.2086	6.2358	4.8152	4.8152	5.1662
C3	1.0858	1.0879		2.1011	1.3410	2.7032	2.4782	4.0160	3.7049	5.6610	5.6610	5.0278	6.4008	5.0617	5.0617	5.3061
H4	2.4452	3.0818	2.1011		1.0908	3.1112	2.1711	2.4318	2.6887	4.6582	4.6582	4.1938	6.0926	5.0687	5.0687	5.0599
C5	2.1242	2.1237	1.3410	1.0908		2.1704	1.4567	2.6776	2.4707	4.4894	4.4894	3.8962	5.5372	4.3613	4.3613	4.4566
H6	3.7854	2.5244	2.7032	3.1112	2.1704		1.0895	3.0665	2.1109	3.5764	3.5764	2.8056	3.7378	2.4486	2.4486	2.6540
C7	3.4662	2.7523	2.4782	2.1711	1.4567	1.0895		2.0916	1.3435	3.2498	3.2498	2.5501	4.0805	2.9808	2.9808	3.0009
H8	4.7200	4.6367	4.0160	2.4318	2.6776	3.0665	2.0916		1.0920	2.5070	2.5070	2.2019	4.3604	3.8768	3.8768	3.5435
C9	4.5935	4.0901	3.7049	2.6887	2.4707	2.1109	1.3435	1.0920		2.1268	2.1268	1.5051	3.5056	2.8657	2.8657	2.5752
H10	6.5794	5.8997	5.6610	4.6582	4.4894	3.5764	3.2498	2.5070	2.1268		1.7431	1.1014	2.4846	3.0835	2.5339	2.1622
H11	6.5794	5.8997	5.6610	4.6582	4.4894	3.5764	3.2498	2.5070	2.1268	1.7431		1.1014	2.4846	2.5339	3.0835	2.1622
C12	5.9919	5.2086	5.0278	4.1938	3.8962	2.8056	2.5501	2.2019	1.5051	1.1014	1.1014		2.1721	2.1830	2.1830	1.5304
H13	7.4626	6.2358	6.4008	6.0926	5.5372	3.7378	4.0805	4.3604	3.5056	2.4846	2.4846	2.1721		1.7701	1.7701	1.0952
H14	6.1269	4.8152	5.0617	5.0687	4.3613	2.4486	2.9808	3.8768	2.8657	3.0835	2.5339	2.1830	1.7701		1.7714	1.0959
H15	6.1269	4.8152	5.0617	5.0687	4.3613	2.4486	2.9808	3.8768	2.8657	2.5339	3.0835	2.1830	1.7701	1.7714		1.0959
C16	6.3674	5.1662	5.3061	5.0599	4.4566	2.6540	3.0009	3.5435	2.5752	2.1622	2.1622	1.5304	1.0952	1.0959	1.0959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.616	H1	C3	C5	121.804
H2	C3	C5	121.580	C3	C5	H4	119.177
C3	C5	C7	124.646	H4	C5	C7	116.177
C5	C7	H6	116.208	C5	C7	C9	123.792
H6	C7	C9	120.001	C7	C9	H8	117.994
C7	C9	C12	126.978	H8	C9	C12	115.028
C9	C12	H10	108.369	C9	C12	H11	108.369
C9	C12	C16	116.068	H10	C12	H11	104.613
H10	C12	C16	109.402	H11	C12	C16	109.402
C12	C16	H13	110.549	C12	C16	H14	111.371
C12	C16	H15	111.371	H13	C16	H14	107.779
H13	C16	H15	107.779	H14	C16	H15	107.833

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	H	0.140	0.144	0.155
2	H	0.137	0.148	0.160
3	C	-0.361	-0.389	-0.396
4	H	0.122	0.087	0.122
5	C	-0.058	-0.001	-0.062
6	H	0.122	0.112	0.136
7	C	-0.102	-0.101	-0.128
8	H	0.121	0.105	0.103
9	C	-0.122	-0.239	-0.204
10	H	0.148	-0.027	0.005
11	H	0.148	-0.027	0.005
12	C	-0.293	0.250	0.161
13	H	0.145	0.035	0.057
14	H	0.151	0.038	0.063
15	H	0.151	0.038	0.063
16	C	-0.449	-0.176	-0.243

	x	y	z	Total
	-0.143	-0.675	0.000	0.690
CHELPG	-0.143	-0.599	0.000	0.615
AIM
ESP	-0.120	-0.644	0.000	0.655

	x	y	z
x	9.304	1.799	0.000
y	1.799	15.886	0.000
z	0.000	0.000	5.212

<r²>	250.291
(<r²>)^1/2	15.821

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

using model chemistry: B3LYP/6-31G*

States and conformations

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