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	hartrees
Energy at 0K	-38.699950
Energy at 298.15K	-38.710075
Nuclear repulsion energy	115.876631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3069	42.24
2	A'	3372	3028	19.33
3	A'	3358	3016	17.36
4	A'	3333	2993	33.64
5	A'	3328	2988	24.50
6	A'	3282	2948	78.84
7	A'	3219	2890	39.26
8	A'	3207	2880	67.29
9	A'	1895	1702	21.94
10	A'	1814	1629	9.87
11	A'	1634	1468	1.57
12	A'	1613	1448	0.75
13	A'	1569	1409	1.63
14	A'	1554	1396	4.19
15	A'	1500	1347	24.03
16	A'	1443	1296	4.14
17	A'	1423	1278	0.80
18	A'	1389	1248	0.90
19	A'	1276	1146	4.75
20	A'	1170	1051	1.51
21	A'	1107	994	3.25
22	A'	1009	906	0.89
23	A'	942	846	1.29
24	A'	597	536	1.41
25	A'	488	438	0.47
26	A'	324	291	1.13
27	A'	158	142	0.88
28	A"	3293	2957	86.50
29	A"	3237	2907	34.22
30	A"	1628	1462	4.99
31	A"	1398	1256	0.87
32	A"	1203	1080	6.68
33	A"	1165	1046	63.72
34	A"	1119	1005	5.61
35	A"	1042	936	60.39
36	A"	979	879	3.02
37	A"	821	737	5.11
38	A"	699	628	2.77
39	A"	324	291	2.18
40	A"	252	227	0.87
41	A"	173	155	1.46
42	A"	117	105	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.001	4.023	0.000
H2	1.452	2.882	0.000
C3	0.377	3.008	0.000
H4	-1.530	2.114	0.000
C5	-0.459	1.950	0.000
H6	1.071	0.388	0.000
C7	0.000	0.541	0.000
H8	-1.912	-0.302	0.000
C9	-0.847	-0.508	0.000
H10	-0.937	-2.451	0.872
H11	-0.937	-2.451	-0.872
C12	-0.472	-1.982	0.000
H13	1.202	-3.363	0.000
H14	1.525	-1.871	-0.884
H15	1.525	-1.871	0.884
C16	1.036	-2.284	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8460	1.0820	2.4466	2.1234	3.7893	3.4816	4.7294	4.6099	6.5989	6.5989	6.0231	7.4830	6.1516	6.1516	6.3918
H2	1.8460		1.0830	3.0792	2.1265	2.5234	2.7547	4.6326	4.0965	5.9081	5.9081	5.2306	6.2503	4.8352	4.8352	5.1833
C3	1.0820	1.0830		2.1056	1.3484	2.7108	2.4955	4.0248	3.7233	5.6819	5.6819	5.0615	6.4245	5.0899	5.0899	5.3336
H4	2.4466	3.0792	2.1056		1.0832	3.1213	2.1941	2.4465	2.7099	4.6850	4.6850	4.2302	6.1205	5.0984	5.0984	5.0923
C5	2.1234	2.1265	1.3484	1.0832		2.1864	1.4815	2.6804	2.4886	4.5114	4.5114	3.9315	5.5664	4.3951	4.3951	4.4906
H6	3.7893	2.5234	2.7108	3.1213	2.1864		1.0816	3.0618	2.1167	3.5841	3.5841	2.8273	3.7532	2.4677	2.4677	2.6724
C7	3.4816	2.7547	2.4955	2.1941	1.4815	1.0816		2.0902	1.3487	3.2541	3.2541	2.5667	4.0851	2.9876	2.9876	3.0097
H8	4.7294	4.6326	4.0248	2.4465	2.6804	3.0618	2.0902		1.0852	2.5155	2.5155	2.2125	4.3664	3.8805	3.8805	3.5530
C9	4.6099	4.0965	3.7233	2.7099	2.4886	2.1167	1.3487	1.0852		2.1309	2.1309	1.5203	3.5137	2.8748	2.8748	2.5887
H10	6.5989	5.9081	5.6819	4.6850	4.5114	3.5841	3.2541	2.5155	2.1309		1.7433	1.0935	2.4827	3.0786	2.5290	2.1633
H11	6.5989	5.9081	5.6819	4.6850	4.5114	3.5841	3.2541	2.5155	2.1309	1.7433		1.0935	2.4827	2.5290	3.0786	2.1633
C12	6.0231	5.2306	5.0615	4.2302	3.9315	2.8273	2.5667	2.2125	1.5203	1.0935	1.0935		2.1700	2.1866	2.1866	1.5383
H13	7.4830	6.2503	6.4245	6.1205	5.5664	3.7532	4.0851	4.3664	3.5137	2.4827	2.4827	2.1700		1.7642	1.7642	1.0913
H14	6.1516	4.8352	5.0899	5.0984	4.3951	2.4677	2.9876	3.8805	2.8748	3.0786	2.5290	2.1866	1.7642		1.7676	1.0913
H15	6.1516	4.8352	5.0899	5.0984	4.3951	2.4677	2.9876	3.8805	2.8748	2.5290	3.0786	2.1866	1.7642	1.7676		1.0913
C16	6.3918	5.1833	5.3336	5.0923	4.4906	2.6724	3.0097	3.5530	2.5887	2.1633	2.1633	1.5383	1.0913	1.0913	1.0913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.004	H1	C3	C5	121.388
H2	C3	C5	121.609	C3	C5	H4	119.570
C3	C5	C7	123.658	H4	C5	C7	116.772
C5	C7	H6	116.210	C5	C7	C9	123.048
H6	C7	C9	120.742	C7	C9	H8	117.956
C7	C9	C12	126.816	H8	C9	C12	115.228
C9	C12	H10	108.109	C9	C12	H11	108.109
C9	C12	C16	115.633	H10	C12	H11	105.715
H10	C12	C16	109.404	H11	C12	C16	109.404
C12	C16	H13	110.057	C12	C16	H14	111.378
C12	C16	H15	111.378	H13	C16	H14	107.860
H13	C16	H15	107.860	H14	C16	H15	108.171

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

using model chemistry: HF/CEP-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	0.193
2	H	0.193
3	C	-0.669
4	H	0.267
5	C	0.016
6	H	0.295
7	C	-0.173
8	H	0.252
9	C	-0.496
10	H	0.085
11	H	0.085
12	C	-0.064
13	H	0.146
14	H	0.100
15	H	0.100
16	C	-0.328

	x	y	z	Total
	-0.192	-0.703	0.000	0.729
CHELPG
AIM
ESP

	x	y	z
x	9.276	2.686	0.000
y	2.686	15.300	0.000
z	0.000	0.000	5.845

<r²>	203.245
(<r²>)^1/2	14.256

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

using model chemistry: HF/CEP-31G*

States and conformations

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