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	hartrees
Energy at 0K	-234.535287
Energy at 298.15K	-234.545026
HF Energy	-234.535287
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3106	19.65
2	A	3194	3030	10.54
3	A	3178	3014	20.58
4	A	3177	3014	57.71
5	A	3174	3011	1.12
6	A	3146	2984	12.34
7	A	3122	2962	23.32
8	A	3079	2921	18.52
9	A	3059	2902	32.85
10	A	3040	2883	32.39
11	A	1795	1703	1.01
12	A	1762	1671	12.76
13	A	1533	1454	10.51
14	A	1522	1444	6.37
15	A	1513	1435	9.36
16	A	1478	1402	2.69
17	A	1450	1375	2.64
18	A	1401	1329	0.66
19	A	1357	1287	2.55
20	A	1354	1284	0.37
21	A	1337	1268	3.35
22	A	1247	1183	1.15
23	A	1156	1096	3.98
24	A	1132	1073	6.12
25	A	1088	1032	0.55
26	A	1070	1015	3.80
27	A	1048	994	8.78
28	A	1033	980	29.45
29	A	984	933	14.00
30	A	957	908	32.56
31	A	939	890	1.26
32	A	913	866	2.67
33	A	799	757	0.38
34	A	608	577	4.52
35	A	556	528	7.32
36	A	476	451	0.25
37	A	334	316	0.27
38	A	293	278	1.42
39	A	224	212	0.90
40	A	173	164	0.95
41	A	133	126	0.07
42	A	83	79	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	2.754	0.471	0.026
H2	2.994	1.254	-0.702
H3	2.673	0.937	1.014
H4	3.608	-0.218	0.044
C5	1.490	-0.246	-0.347
H6	1.478	-0.732	-1.323
C7	0.405	-0.327	0.419
H8	0.407	0.164	1.394
C9	-0.860	-1.044	0.044
H10	-0.722	-1.574	-0.909
H11	-1.069	-1.826	0.788
C12	-2.080	-0.158	-0.060
H13	-3.034	-0.681	-0.135
C14	-2.074	1.171	-0.080
H15	-2.996	1.737	-0.165
H16	-1.148	1.737	-0.021

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0968	1.0947	1.0969	1.5002	2.2127	2.5119	2.7337	3.9193	4.1398	4.5252	4.8763	5.9036	4.8796	5.8916	4.1030
H2	1.0968		1.7744	1.7617	2.1538	2.5744	3.2344	3.5036	4.5493	4.6743	5.3127	5.3064	6.3561	5.1064	6.0338	4.2254
H3	1.0947	1.7744		1.7743	2.1559	3.1100	2.6633	2.4241	4.1651	4.6394	4.6574	4.9947	6.0416	4.8764	5.8454	4.0386
H4	1.0969	1.7617	1.7743		2.1534	2.5823	3.2263	3.4943	4.5436	4.6357	5.0013	5.6893	6.6596	5.8499	6.8905	5.1424
C5	1.5002	2.1538	2.1559	2.1534		1.0908	1.3307	2.0903	2.5129	2.6405	3.2152	3.5831	4.5495	3.8442	4.9086	3.3164
H6	2.2127	2.5744	3.1100	2.5823	1.0908		2.0862	3.0546	2.7268	2.3917	3.4853	3.8192	4.6658	4.2165	5.2400	3.8323
C7	2.5119	3.2344	2.6633	3.2263	1.3307	2.0862		1.0908	1.5022	2.1423	2.1352	2.5368	3.5009	2.9384	4.0210	2.6201
H8	2.7337	3.5036	2.4241	3.4943	2.0903	3.0546	1.0908		2.2106	3.0977	2.5509	2.8992	3.8585	3.0558	4.0602	2.6258
C9	3.9193	4.5493	4.1651	4.5436	2.5129	2.7268	1.5022	2.2106		1.0991	1.1001	1.5110	2.2103	2.5280	3.5126	2.7966
H10	4.1398	4.6743	4.6394	4.6357	2.6405	2.3917	2.1423	3.0977	1.0991		1.7509	2.1376	2.5961	3.1696	4.0852	3.4543
H11	4.5252	5.3127	4.6574	5.0013	3.2152	3.4853	2.1352	2.5509	1.1001	1.7509		2.1271	2.4538	3.2778	4.1615	3.6551
C12	4.8763	5.3064	4.9947	5.6893	3.5831	3.8192	2.5368	2.8992	1.5110	2.1376	2.1271		1.0896	1.3291	2.1076	2.1127
H13	5.9036	6.3561	6.0416	6.6596	4.5495	4.6658	3.5009	3.8585	2.2103	2.5961	2.4538	1.0896		2.0865	2.4186	3.0686
C14	4.8796	5.1064	4.8764	5.8499	3.8442	4.2165	2.9384	3.0558	2.5280	3.1696	3.2778	1.3291	2.0865		1.0860	1.0868
H15	5.8916	6.0338	5.8454	6.8905	4.9086	5.2400	4.0210	4.0602	3.5126	4.0852	4.1615	2.1076	2.4186	1.0860		1.8539
H16	4.1030	4.2254	4.0386	5.1424	3.3164	3.8323	2.6201	2.6258	2.7966	3.4543	3.6551	2.1127	3.0686	1.0868	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.400	C1	C5	C7	124.964
H2	C1	H3	108.126	H2	C1	H4	106.846
H2	C1	C5	111.112	H3	C1	H4	108.104
H3	C1	C5	111.405	H4	C1	C5	111.067
C5	C7	H8	119.026	C5	C7	C9	124.898
H6	C5	C7	118.636	C7	C9	H10	109.912
C7	C9	H11	109.297	C7	C9	C12	114.682
H8	C7	C9	116.073	C9	C12	H13	115.449
C9	C12	C14	125.649	H10	C9	H11	105.530
H10	C9	C12	108.939	H11	C9	C12	108.069
C12	C14	H15	121.214	C12	C14	H16	121.655
H13	C12	C14	118.899	H15	C14	H16	117.129

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: wB97X-D/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	C	-0.541
2	H	0.175
3	H	0.172
4	H	0.175
5	C	-0.126
6	H	0.149
7	C	-0.122
8	H	0.153
9	C	-0.387
10	H	0.175
11	H	0.173
12	C	-0.098
13	H	0.154
14	C	-0.376
15	H	0.161
16	H	0.164

	x	y	z	Total
	0.289	-0.267	-0.040	0.396
CHELPG
AIM
ESP

	x	y	z
x	11.786	0.346	-0.864
y	0.346	9.194	0.264
z	-0.864	0.264	6.772

<r²>	233.044
(<r²>)^1/2	15.266

All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)