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	hartrees
Energy at 0K	-234.468215
Energy at 298.15K	-234.477846
HF Energy	-234.468215
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3124	23.91
2	A'	3106	3045	30.65
3	A'	3102	3042	7.54
4	A'	3084	3023	23.06
5	A'	3073	3013	21.01
6	A'	3070	3010	42.03
7	A'	2994	2936	25.89
8	A'	2946	2888	46.25
9	A'	1688	1654	20.39
10	A'	1645	1613	3.22
11	A'	1512	1482	4.22
12	A'	1472	1443	4.07
13	A'	1446	1417	1.33
14	A'	1409	1381	4.19
15	A'	1366	1339	22.16
16	A'	1327	1301	4.02
17	A'	1307	1281	0.50
18	A'	1280	1255	0.13
19	A'	1192	1169	3.85
20	A'	1081	1060	3.84
21	A'	1033	1012	3.58
22	A'	946	927	1.23
23	A'	881	863	2.61
24	A'	561	550	3.17
25	A'	463	454	0.39
26	A'	306	300	0.49
27	A'	147	144	0.66
28	A"	3067	3007	39.72
29	A"	2966	2908	26.41
30	A"	1502	1472	5.42
31	A"	1277	1252	0.06
32	A"	1087	1066	0.85
33	A"	1026	1006	33.21
34	A"	957	938	3.51
35	A"	870	853	36.39
36	A"	843	827	1.75
37	A"	755	740	7.14
38	A"	618	606	0.48
39	A"	302	296	1.49
40	A"	234	230	0.40
41	A"	149	146	0.92
42	A"	104	102	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	-0.046	3.987	0.000
H2	1.436	2.866	0.000
C3	0.349	2.971	0.000
H4	-1.547	2.040	0.000
C5	-0.462	1.892	0.000
H6	1.084	0.365	0.000
C7	0.000	0.513	0.000
H8	-1.907	-0.372	0.000
C9	-0.826	-0.557	0.000
H10	-0.887	-2.500	0.875
H11	-0.887	-2.500	-0.875
C12	-0.423	-2.007	0.000
H13	1.282	-3.363	0.000
H14	1.568	-1.850	-0.889
H15	1.568	-1.850	0.889
C16	1.085	-2.282	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8586	1.0901	2.4583	2.1354	3.7938	3.4745	4.7395	4.6102	6.5991	6.5991	6.0062	7.4693	6.1211	6.1211	6.3702
H2	1.8586		1.0924	3.0957	2.1332	2.5254	2.7570	4.6543	4.1031	5.9122	5.9122	5.2161	6.2313	4.8012	4.8012	5.1600
C3	1.0901	1.0924		2.1124	1.3493	2.7073	2.4829	4.0330	3.7184	5.6763	5.6763	5.0379	6.4026	5.0518	5.0518	5.3043
H4	2.4583	3.0957	2.1124		1.0954	3.1186	2.1740	2.4386	2.6949	4.6700	4.6700	4.2006	6.0990	5.0622	5.0622	5.0604
C5	2.1354	2.1332	1.3493	1.0954		2.1727	1.4549	2.6863	2.4762	4.4985	4.4985	3.9000	5.5373	4.3493	4.3493	4.4517
H6	3.7938	2.5254	2.7073	3.1186	2.1727		1.0937	3.0803	2.1211	3.5857	3.5857	2.8107	3.7339	2.4359	2.4359	2.6473
C7	3.4745	2.7570	2.4829	2.1740	1.4549	1.0937		2.1023	1.3516	3.2599	3.2599	2.5554	4.0824	2.9718	2.9718	2.9979
H8	4.7395	4.6543	4.0330	2.4386	2.6863	3.0803	2.1023		1.0963	2.5165	2.5165	2.2085	4.3721	3.8793	3.8793	3.5497
C9	4.6102	4.1031	3.7184	2.6949	2.4762	2.1211	1.3516	1.0963		2.1316	2.1316	1.5057	3.5100	2.8627	2.8627	2.5749
H10	6.5991	5.9122	5.6763	4.6700	4.4985	3.5857	3.2599	2.5165	2.1316		1.7498	1.1059	2.4928	3.0917	2.5391	2.1684
H11	6.5991	5.9122	5.6763	4.6700	4.4985	3.5857	3.2599	2.5165	2.1316	1.7498		1.1059	2.4928	2.5391	3.0917	2.1684
C12	6.0062	5.2161	5.0379	4.2006	3.9000	2.8107	2.5554	2.2085	1.5057	1.1059	1.1059		2.1780	2.1857	2.1857	1.5328
H13	7.4693	6.2313	6.4026	6.0990	5.5373	3.7339	4.0824	4.3721	3.5100	2.4928	2.4928	2.1780		1.7781	1.7781	1.0991
H14	6.1211	4.8012	5.0518	5.0622	4.3493	2.4359	2.9718	3.8793	2.8627	3.0917	2.5391	2.1857	1.7781		1.7782	1.0998
H15	6.1211	4.8012	5.0518	5.0622	4.3493	2.4359	2.9718	3.8793	2.8627	2.5391	3.0917	2.1857	1.7781	1.7782		1.0998
C16	6.3702	5.1600	5.3043	5.0604	4.4517	2.6473	2.9979	3.5497	2.5749	2.1684	2.1684	1.5328	1.0991	1.0998	1.0998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.715	H1	C3	C5	121.840
H2	C3	C5	121.444	C3	C5	H4	119.265
C3	C5	C7	124.519	H4	C5	C7	116.216
C5	C7	H6	116.145	C5	C7	C9	123.752
H6	C7	C9	120.103	C7	C9	H8	117.846
C7	C9	C12	126.924	H8	C9	C12	115.230
C9	C12	H10	108.371	C9	C12	H11	108.371
C9	C12	C16	116.095	H10	C12	H11	104.561
H10	C12	C16	109.409	H11	C12	C16	109.409
C12	C16	H13	110.722	C12	C16	H14	111.221
C12	C16	H15	111.221	H13	C16	H14	107.825
H13	C16	H15	107.825	H14	C16	H15	107.878

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

using model chemistry: B97D3/6-31G*

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
1	H	0.144
2	H	0.141
3	C	-0.370
4	H	0.126
5	C	-0.064
6	H	0.126
7	C	-0.105
8	H	0.126
9	C	-0.128
10	H	0.154
11	H	0.154
12	C	-0.305
13	H	0.150
14	H	0.156
15	H	0.156
16	C	-0.462

	x	y	z	Total
	-0.138	-0.715	0.000	0.728
CHELPG
AIM
ESP

	x	y	z
x	9.486	1.773	0.000
y	1.773	16.525	0.000
z	0.000	0.000	5.298

<r²>	250.641
(<r²>)^1/2	15.832

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

using model chemistry: B97D3/6-31G*

States and conformations

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