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	hartrees
Energy at 0K	-234.285818
Energy at 298.15K	-234.295437
Nuclear repulsion energy	211.690315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3128	16.03
2	A'	3094	3043	5.48
3	A'	3090	3039	26.75
4	A'	3073	3022	13.24
5	A'	3067	3016	29.96
6	A'	3064	3013	18.68
7	A'	2988	2938	19.86
8	A'	2940	2891	33.91
9	A'	1681	1654	21.29
10	A'	1638	1611	3.09
11	A'	1490	1466	5.66
12	A'	1451	1427	6.14
13	A'	1427	1404	2.09
14	A'	1389	1366	6.29
15	A'	1347	1325	17.71
16	A'	1309	1287	4.04
17	A'	1291	1270	0.46
18	A'	1260	1239	0.26
19	A'	1186	1166	4.13
20	A'	1084	1067	5.57
21	A'	1019	1002	3.38
22	A'	937	922	2.03
23	A'	883	868	2.92
24	A'	556	547	3.64
25	A'	457	450	0.40
26	A'	300	295	0.42
27	A'	145	143	0.64
28	A"	3060	3009	28.42
29	A"	2961	2912	18.84
30	A"	1480	1456	6.83
31	A"	1258	1238	0.03
32	A"	1072	1054	0.91
33	A"	1020	1003	33.59
34	A"	951	935	3.75
35	A"	868	854	37.08
36	A"	840	826	1.89
37	A"	747	735	8.42
38	A"	618	608	0.37
39	A"	301	296	1.73
40	A"	233	229	0.25
41	A"	158	155	0.95
42	A"	115	113	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	-0.057	3.993	0.000
H2	1.435	2.875	0.000
C3	0.343	2.975	0.000
H4	-1.554	2.037	0.000
C5	-0.464	1.892	0.000
H6	1.088	0.365	0.000
C7	0.000	0.514	0.000
H8	-1.910	-0.375	0.000
C9	-0.825	-0.560	0.000
H10	-0.886	-2.504	0.877
H11	-0.886	-2.504	-0.877
C12	-0.419	-2.009	0.000
H13	1.287	-3.367	0.000
H14	1.574	-1.851	-0.892
H15	1.574	-1.851	0.892
C16	1.088	-2.283	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8645	1.0938	2.4633	2.1402	3.8044	3.4800	4.7455	4.6174	6.6081	6.6081	6.0127	7.4823	6.1324	6.1324	6.3796
H2	1.8645		1.0961	3.1041	2.1382	2.5332	2.7629	4.6641	4.1116	5.9233	5.9233	5.2234	6.2439	4.8108	4.8108	5.1693
C3	1.0938	1.0961		2.1167	1.3511	2.7142	2.4854	4.0381	3.7233	5.6834	5.6834	5.0418	6.4125	5.0596	5.0596	5.3105
H4	2.4633	3.1041	2.1167		1.0996	3.1270	2.1763	2.4387	2.6973	4.6727	4.6727	4.2020	6.1058	5.0691	5.0691	5.0637
C5	2.1402	2.1382	1.3511	1.0996		2.1775	1.4544	2.6894	2.4784	4.5022	4.5022	3.9009	5.5433	4.3540	4.3540	4.4540
H6	3.8044	2.5332	2.7142	3.1270	2.1775		1.0985	3.0889	2.1257	3.5917	3.5917	2.8121	3.7380	2.4375	2.4375	2.6482
C7	3.4800	2.7629	2.4854	2.1763	1.4544	1.0985		2.1071	1.3541	3.2649	3.2649	2.5569	4.0889	2.9771	2.9771	3.0006
H8	4.7455	4.6641	4.0381	2.4387	2.6894	3.0889	2.1071		1.1005	2.5193	2.5193	2.2117	4.3790	3.8875	3.8875	3.5534
C9	4.6174	4.1116	3.7233	2.6973	2.4784	2.1257	1.3541	1.1005		2.1333	2.1333	1.5047	3.5135	2.8668	2.8668	2.5746
H10	6.6081	5.9233	5.6834	4.6727	4.5022	3.5917	3.2649	2.5193	2.1333		1.7532	1.1100	2.4976	3.0996	2.5458	2.1712
H11	6.6081	5.9233	5.6834	4.6727	4.5022	3.5917	3.2649	2.5193	2.1333	1.7532		1.1100	2.4976	2.5458	3.0996	2.1712
C12	6.0127	5.2234	5.0418	4.2020	3.9009	2.8121	2.5569	2.2117	1.5047	1.1100	1.1100		2.1810	2.1891	2.1891	1.5314
H13	7.4823	6.2439	6.4125	6.1058	5.5433	3.7380	4.0889	4.3790	3.5135	2.4976	2.4976	2.1810		1.7826	1.7826	1.1027
H14	6.1324	4.8108	5.0596	5.0691	4.3540	2.4375	2.9771	3.8875	2.8668	3.0996	2.5458	2.1891	1.7826		1.7832	1.1038
H15	6.1324	4.8108	5.0596	5.0691	4.3540	2.4375	2.9771	3.8875	2.8668	2.5458	3.0996	2.1891	1.7826	1.7832		1.1038
C16	6.3796	5.1693	5.3105	5.0637	4.4540	2.6482	3.0006	3.5534	2.5746	2.1712	2.1712	1.5314	1.1027	1.1038	1.1038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.728	H1	C3	C5	121.830
H2	C3	C5	121.443	C3	C5	H4	119.122
C3	C5	C7	124.684	H4	C5	C7	116.194
C5	C7	H6	116.374	C5	C7	C9	123.834
H6	C7	C9	119.792	C7	C9	H8	117.905
C7	C9	C12	126.776	H8	C9	C12	115.319
C9	C12	H10	108.409	C9	C12	H11	108.409
C9	C12	C16	115.986	H10	C12	H11	104.319
H10	C12	C16	109.536	H11	C12	C16	109.536
C12	C16	H13	110.737	C12	C16	H14	111.314
C12	C16	H15	111.314	H13	C16	H14	107.781
H13	C16	H15	107.781	H14	C16	H15	107.751

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

using model chemistry: PBEPBEultrafine/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	0.150
2	H	0.146
3	C	-0.380
4	H	0.130
5	C	-0.069
6	H	0.128
7	C	-0.106
8	H	0.130
9	C	-0.127
10	H	0.165
11	H	0.165
12	C	-0.332
13	H	0.159
14	H	0.166
15	H	0.166
16	C	-0.491

	x	y	z	Total
	-0.138	-0.752	0.000	0.765
CHELPG
AIM
ESP

	x	y	z
x	9.511	1.714	0.000
y	1.714	16.626	0.000
z	0.000	0.000	5.313

<r²>	251.139
(<r²>)^1/2	15.847

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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