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	hartrees
Energy at 0K	-234.327627
Energy at 298.15K
HF Energy	-234.063686
Nuclear repulsion energy	212.796560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3111	16.66
2	A'	3197	3033	21.27
3	A'	3193	3030	4.45
4	A'	3178	3015	14.22
5	A'	3164	3002	18.67
6	A'	3160	2997	34.74
7	A'	3084	2926	18.87
8	A'	3047	2890	34.52
9	A'	1746	1656	15.23
10	A'	1691	1605	2.87
11	A'	1559	1479	4.29
12	A'	1528	1450	2.53
13	A'	1490	1413	1.21
14	A'	1460	1385	5.06
15	A'	1415	1342	17.49
16	A'	1365	1295	3.91
17	A'	1344	1275	0.75
18	A'	1319	1251	0.21
19	A'	1223	1160	4.44
20	A'	1118	1060	2.61
21	A'	1063	1008	2.56
22	A'	972	922	1.28
23	A'	908	862	1.82
24	A'	574	545	2.65
25	A'	472	448	0.36
26	A'	313	297	0.55
27	A'	152	144	0.64
28	A"	3158	2996	32.34
29	A"	3071	2913	21.36
30	A"	1549	1470	5.82
31	A"	1320	1252	0.09
32	A"	1131	1073	1.10
33	A"	1058	1003	35.69
34	A"	997	946	3.88
35	A"	918	871	38.59
36	A"	875	830	0.36
37	A"	780	740	6.15
38	A"	640	608	0.73
39	A"	309	293	1.51
40	A"	235	223	0.52
41	A"	158	150	0.72
42	A"	110	104	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-0.062	3.972	0.000
H2	1.416	2.866	0.000
C3	0.333	2.963	0.000
H4	-1.551	2.025	0.000
C5	-0.471	1.888	0.000
H6	1.080	0.370	0.000
C7	0.000	0.506	0.000
H8	-1.897	-0.383	0.000
C9	-0.820	-0.558	0.000
H10	-0.870	-2.494	0.872
H11	-0.870	-2.494	-0.872
C12	-0.414	-2.007	0.000
H13	1.293	-3.342	0.000
H14	1.569	-1.836	-0.885
H15	1.569	-1.836	0.885
C16	1.092	-2.267	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8461	1.0846	2.4510	2.1237	3.7794	3.4670	4.7261	4.5933	6.5748	6.5748	5.9892	7.4384	6.0971	6.0971	6.3451
H2	1.8461		1.0866	3.0837	2.1246	2.5189	2.7522	4.6401	4.0894	5.8920	5.8920	5.2049	6.2089	4.7868	4.7868	5.1434
C3	1.0846	1.0866		2.1047	1.3418	2.6982	2.4791	4.0209	3.7047	5.6554	5.6554	5.0250	6.3767	5.0330	5.0330	5.2842
H4	2.4510	3.0837	2.1047		1.0893	3.1087	2.1713	2.4332	2.6848	4.6530	4.6530	4.1892	6.0738	5.0420	5.0420	5.0406
C5	2.1237	2.1246	1.3418	1.0893		2.1702	1.4601	2.6820	2.4711	4.4861	4.4861	3.8952	5.5190	4.3367	4.3367	4.4391
H6	3.7794	2.5189	2.6982	3.1087	2.1702		1.0886	3.0705	2.1144	3.5726	3.5726	2.8068	3.7173	2.4259	2.4259	2.6367
C7	3.4670	2.7522	2.4791	2.1713	1.4601	1.0886		2.0948	1.3433	3.2431	3.2431	2.5464	4.0589	2.9540	2.9540	2.9800
H8	4.7261	4.6401	4.0209	2.4332	2.6820	3.0705	2.0948		1.0909	2.5044	2.5044	2.1987	4.3504	3.8601	3.8601	3.5325
C9	4.5933	4.0894	3.7047	2.6848	2.4711	2.1144	1.3433	1.0909		2.1241	2.1241	1.5044	3.4946	2.8495	2.8495	2.5640
H10	6.5748	5.8920	5.6554	4.6530	4.4861	3.5726	3.2431	2.5044	2.1241		1.7445	1.0983	2.4810	3.0765	2.5255	2.1583
H11	6.5748	5.8920	5.6554	4.6530	4.4861	3.5726	3.2431	2.5044	2.1241	1.7445		1.0983	2.4810	2.5255	3.0765	2.1583
C12	5.9892	5.2049	5.0250	4.1892	3.8952	2.8068	2.5464	2.1987	1.5044	1.0983	1.0983		2.1669	2.1775	2.1775	1.5278
H13	7.4384	6.2089	6.3767	6.0738	5.5190	3.7173	4.0589	4.3504	3.4946	2.4810	2.4810	2.1669		1.7681	1.7681	1.0933
H14	6.0971	4.7868	5.0330	5.0420	4.3367	2.4259	2.9540	3.8601	2.8495	3.0765	2.5255	2.1775	1.7681		1.7691	1.0936
H15	6.0971	4.7868	5.0330	5.0420	4.3367	2.4259	2.9540	3.8601	2.8495	2.5255	3.0765	2.1775	1.7681	1.7691		1.0936
C16	6.3451	5.1434	5.2842	5.0406	4.4391	2.6367	2.9800	3.5325	2.5640	2.1583	2.1583	1.5278	1.0933	1.0936	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.487	H1	C3	C5	121.795
H2	C3	C5	121.719	C3	C5	H4	119.574
C3	C5	C7	124.397	H4	C5	C7	116.029
C5	C7	H6	115.988	C5	C7	C9	123.582
H6	C7	C9	120.430	C7	C9	H8	118.396
C7	C9	C12	126.718	H8	C9	C12	114.886
C9	C12	H10	108.387	C9	C12	H11	108.387
C9	C12	C16	115.476	H10	C12	H11	105.159
H10	C12	C16	109.463	H11	C12	C16	109.463
C12	C16	H13	110.430	C12	C16	H14	111.259
C12	C16	H15	111.259	H13	C16	H14	107.896
H13	C16	H15	107.896	H14	C16	H15	107.963

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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