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	hartrees
Energy at 0K	-233.267628
Energy at 298.15K	-233.277529
HF Energy	-233.267628
Nuclear repulsion energy	213.002644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3101	12.83
2	A'	3203	3036	16.11
3	A'	3189	3022	1.91
4	A'	3179	3013	7.90
5	A'	3175	3010	12.19
6	A'	3161	2996	25.96
7	A'	3086	2925	13.65
8	A'	3069	2909	19.95
9	A'	1764	1672	14.78
10	A'	1712	1623	5.08
11	A'	1580	1497	8.81
12	A'	1543	1463	7.81
13	A'	1512	1434	3.71
14	A'	1473	1396	13.92
15	A'	1422	1348	5.09
16	A'	1402	1329	5.47
17	A'	1374	1302	0.44
18	A'	1348	1277	3.28
19	A'	1225	1161	8.63
20	A'	1108	1050	0.48
21	A'	1087	1031	2.19
22	A'	984	932	3.88
23	A'	899	852	3.15
24	A'	588	557	3.94
25	A'	493	468	0.16
26	A'	329	311	0.39
27	A'	159	151	0.53
28	A"	3162	2997	24.65
29	A"	3097	2936	10.61
30	A"	1572	1490	9.95
31	A"	1348	1277	0.01
32	A"	1152	1092	1.08
33	A"	1065	1009	43.38
34	A"	1011	958	38.64
35	A"	972	922	44.82
36	A"	912	865	1.46
37	A"	800	758	14.27
38	A"	640	607	1.85
39	A"	308	292	2.11
40	A"	237	224	1.34
41	A"	149	141	1.39
42	A"	99	94	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-0.021	3.956	0.000
H2	1.440	2.822	0.000
C3	0.360	2.942	0.000
H4	-1.533	2.044	0.000
C5	-0.456	1.887	0.000
H6	1.076	0.342	0.000
C7	0.000	0.499	0.000
H8	-1.904	-0.357	0.000
C9	-0.831	-0.547	0.000
H10	-0.885	-2.484	0.877
H11	-0.885	-2.484	-0.877
C12	-0.432	-2.000	0.000
H13	1.286	-3.332	0.000
H14	1.550	-1.821	-0.888
H15	1.550	-1.821	0.888
C16	1.081	-2.257	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8495	1.0838	2.4375	2.1147	3.7767	3.4577	4.7060	4.5754	6.5572	6.5572	5.9708	7.4047	6.0523	6.0523	6.3103
H2	1.8495		1.0860	3.0724	2.1138	2.5062	2.7332	4.6135	4.0628	5.8594	5.8594	5.1730	6.1562	4.7282	4.7282	5.0918
C3	1.0838	1.0860		2.0951	1.3340	2.6961	2.4696	4.0009	3.6865	5.6359	5.6359	5.0053	6.3419	4.9885	4.9885	5.2486
H4	2.4375	3.0724	2.0951		1.0881	3.1142	2.1764	2.4292	2.6841	4.6576	4.6576	4.1912	6.0701	5.0224	5.0224	5.0326
C5	2.1147	2.1138	1.3340	1.0881		2.1750	1.4610	2.6702	2.4624	4.4788	4.4788	3.8871	5.5018	4.3077	4.3077	4.4195
H6	3.7767	2.5062	2.6961	3.1142	2.1750		1.0870	3.0606	2.1040	3.5505	3.5505	2.7862	3.6806	2.3859	2.3859	2.5995
C7	3.4577	2.7332	2.4696	2.1764	1.4610	1.0870		2.0873	1.3357	3.2329	3.2329	2.5361	4.0409	2.9274	2.9274	2.9601
H8	4.7060	4.6135	4.0009	2.4292	2.6702	3.0606	2.0873		1.0896	2.5167	2.5167	2.2061	4.3621	3.8549	3.8549	3.5382
C9	4.5754	4.0628	3.6865	2.6841	2.4624	2.1040	1.3357	1.0896		2.1275	2.1275	1.5071	3.4984	2.8425	2.8425	2.5650
H10	6.5572	5.8594	5.6359	4.6576	4.4788	3.5505	3.2329	2.5167	2.1275		1.7547	1.0996	2.4906	3.0802	2.5240	2.1649
H11	6.5572	5.8594	5.6359	4.6576	4.4788	3.5505	3.2329	2.5167	2.1275	1.7547		1.0996	2.4906	2.5240	3.0802	2.1649
C12	5.9708	5.1730	5.0053	4.1912	3.8871	2.7862	2.5361	2.2061	1.5071	1.0996	1.0996		2.1740	2.1795	2.1795	1.5347
H13	7.4047	6.1562	6.3419	6.0701	5.5018	3.6806	4.0409	4.3621	3.4984	2.4906	2.4906	2.1740		1.7729	1.7729	1.0945
H14	6.0523	4.7282	4.9885	5.0224	4.3077	2.3859	2.9274	3.8549	2.8425	3.0802	2.5240	2.1795	1.7729		1.7764	1.0952
H15	6.0523	4.7282	4.9885	5.0224	4.3077	2.3859	2.9274	3.8549	2.8425	2.5240	3.0802	2.1795	1.7729	1.7764		1.0952
C16	6.3103	5.0918	5.2486	5.0326	4.4195	2.5995	2.9601	3.5382	2.5650	2.1649	2.1649	1.5347	1.0945	1.0952	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.942	H1	C3	C5	121.663
H2	C3	C5	121.395	C3	C5	H4	119.418
C3	C5	C7	124.090	H4	C5	C7	116.492
C5	C7	H6	116.451	C5	C7	C9	123.334
H6	C7	C9	120.215	C7	C9	H8	118.429
C7	C9	C12	126.182	H8	C9	C12	115.389
C9	C12	H10	108.389	C9	C12	H11	108.389
C9	C12	C16	114.969	H10	C12	H11	105.859
H10	C12	C16	109.419	H11	C12	C16	109.419
C12	C16	H13	110.437	C12	C16	H14	110.833
C12	C16	H15	110.833	H13	C16	H14	108.126
H13	C16	H15	108.126	H14	C16	H15	108.388

All results from a given calculation for C₆H₁₀ (1,3-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	H	0.211
2	H	0.205
3	C	-0.427
4	H	0.212
5	C	-0.216
6	H	0.209
7	C	-0.224
8	H	0.206
9	C	-0.173
10	H	0.226
11	H	0.226
12	C	-0.476
13	H	0.212
14	H	0.213
15	H	0.213
16	C	-0.616

	x	y	z	Total
	-0.136	-0.630	0.000	0.645
CHELPG
AIM
ESP

	x	y	z
x	8.820	1.933	0.000
y	1.933	14.467	0.000
z	0.000	0.000	4.519

<r²>	247.452
(<r²>)^1/2	15.731

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

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

States and conformations

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