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	hartrees
Energy at 0K	-233.015875
Energy at 298.15K	-233.025890
Nuclear repulsion energy	215.036640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3377	3058	23.58
2	A	3304	2992	11.11
3	A	3284	2974	45.40
4	A	3282	2972	32.56
5	A	3279	2970	6.39
6	A	3239	2933	16.86
7	A	3206	2903	34.33
8	A	3179	2879	23.18
9	A	3157	2859	42.61
10	A	3142	2845	42.56
11	A	1899	1720	1.15
12	A	1859	1683	13.93
13	A	1611	1459	7.54
14	A	1599	1448	4.15
15	A	1594	1443	5.72
16	A	1566	1418	3.45
17	A	1539	1393	3.88
18	A	1496	1355	3.49
19	A	1443	1306	2.25
20	A	1432	1297	3.36
21	A	1427	1292	3.94
22	A	1324	1199	1.48
23	A	1224	1108	4.25
24	A	1185	1073	7.38
25	A	1174	1063	4.92
26	A	1145	1037	8.01
27	A	1120	1014	21.47
28	A	1110	1005	1.80
29	A	1073	972	41.04
30	A	1037	939	2.81
31	A	975	883	0.85
32	A	965	874	2.26
33	A	854	773	0.37
34	A	645	584	4.31
35	A	592	536	5.05
36	A	495	448	0.31
37	A	340	308	0.18
38	A	301	273	1.45
39	A	227	206	0.73
40	A	166	150	0.53
41	A	140	126	0.07
42	A	83	75	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.768	0.471	0.022
H2	3.007	1.238	-0.711
H3	2.694	0.944	0.995
H4	3.607	-0.220	0.044
C5	1.496	-0.241	-0.341
H6	1.492	-0.736	-1.301
C7	0.418	-0.302	0.412
H8	0.416	0.195	1.371
C9	-0.846	-1.032	0.053
H10	-0.708	-1.574	-0.880
H11	-1.044	-1.793	0.809
C12	-2.079	-0.168	-0.064
H13	-3.005	-0.717	-0.151
C14	-2.119	1.146	-0.081
H15	-3.052	1.673	-0.175
H16	-1.231	1.748	-0.008

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0875	1.0847	1.0876	1.5019	2.1988	2.5041	2.7248	3.9142	4.1325	4.5026	4.8898	5.8963	4.9345	5.9463	4.1974
H2	1.0875		1.7598	1.7480	2.1461	2.5570	3.2147	3.4832	4.5369	4.6622	5.2826	5.3165	6.3465	5.1656	6.0985	4.3257
H3	1.0847	1.7598		1.7594	2.1503	3.0887	2.6591	2.4265	4.1620	4.6293	4.6362	5.0141	6.0453	4.9358	5.9092	4.1293
H4	1.0876	1.7480	1.7594		2.1462	2.5591	3.2114	3.4809	4.5269	4.6162	4.9692	5.6879	6.6338	5.8887	6.9271	5.2231
C5	1.5019	2.1461	2.1503	2.1462		1.0804	1.3162	2.0702	2.5035	2.6318	3.1910	3.5867	4.5301	3.8810	4.9375	3.3912
H6	2.1988	2.5570	3.0887	2.5591	1.0804		2.0679	3.0271	2.7184	2.3916	3.4642	3.8220	4.6420	4.2515	5.2654	3.9059
C7	2.5041	3.2147	2.6591	3.2114	1.3162	2.0679		1.0801	1.5033	2.1345	2.1256	2.5460	3.4938	2.9630	4.0363	2.6641
H8	2.7248	3.4832	2.4265	3.4809	2.0702	3.0271	1.0801		2.1990	3.0760	2.5300	2.9016	3.8537	3.0724	4.0750	2.6501
C9	3.9142	4.5369	4.1620	4.5269	2.5035	2.7184	1.5033	2.1990		1.0884	1.0904	1.5106	2.1914	2.5272	3.4988	2.8075
H10	4.1325	4.6622	4.6293	4.6162	2.6318	2.3916	2.1345	3.0760	1.0884		1.7362	2.1270	2.5582	3.1677	4.0670	3.4745
H11	4.5026	5.2826	4.6362	4.9692	3.1910	3.4642	2.1256	2.5300	1.0904	1.7362		2.1158	2.4344	3.2543	4.1256	3.6390
C12	4.8898	5.3165	5.0141	5.6879	3.5867	3.8220	2.5460	2.9016	1.5106	2.1270	2.1158		1.0796	1.3153	2.0857	2.0965
H13	5.8963	6.3465	6.0453	6.6338	4.5301	4.6420	3.4938	3.8537	2.1914	2.5582	2.4344	1.0796		2.0644	2.3908	3.0405
C14	4.9345	5.1656	4.9358	5.8887	3.8810	4.2515	2.9630	3.0724	2.5272	3.1677	3.2543	1.3153	2.0644		1.0758	1.0756
H15	5.9463	6.0985	5.9092	6.9271	4.9375	5.2654	4.0363	4.0750	3.4988	4.0670	4.1256	2.0857	2.3908	1.0758		1.8310
H16	4.1974	4.3257	4.1293	5.2231	3.3912	3.9059	2.6641	2.6501	2.8075	3.4745	3.6390	2.0965	3.0405	1.0756	1.8310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.789	C1	C5	C7	125.259
H2	C1	H3	108.213	H2	C1	H4	106.955
H2	C1	C5	110.937	H3	C1	H4	108.179
H3	C1	C5	111.446	H4	C1	C5	110.942
C5	C7	H8	119.194	C5	C7	C9	125.093
H6	C5	C7	118.951	C7	C9	H10	109.858
C7	C9	H11	109.036	C7	C9	C12	115.293
H8	C7	C9	115.712	C9	C12	H13	114.548
C9	C12	C14	126.694	H10	C9	H11	105.669
H10	C9	C12	108.759	H11	C9	C12	107.776
C12	C14	H15	121.122	C12	C14	H16	122.212
H13	C12	C14	118.755	H15	C14	H16	116.665

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

using model chemistry: HF/6-31G(2df,p)

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	-0.433
2	H	0.140
3	H	0.139
4	H	0.139
5	C	-0.115
6	H	0.126
7	C	-0.105
8	H	0.130
9	C	-0.280
10	H	0.137
11	H	0.134
12	C	-0.065
13	H	0.132
14	C	-0.365
15	H	0.142
16	H	0.145

	x	y	z	Total
	0.254	-0.276	-0.034	0.377
CHELPG
AIM
ESP

	x	y	z
x	11.752	0.198	-0.875
y	0.198	9.344	0.199
z	-0.875	0.199	7.040

<r²>	234.527
(<r²>)^1/2	15.314

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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