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	hartrees
Energy at 0K	-234.529812
Energy at 298.15K	-234.539705
Nuclear repulsion energy	213.707635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3106	20.31
2	A'	3164	3033	28.15
3	A'	3153	3023	4.59
4	A'	3144	3014	17.36
5	A'	3135	3005	20.24
6	A'	3129	2999	40.54
7	A'	3052	2926	22.93
8	A'	3020	2895	36.06
9	A'	1745	1673	21.35
10	A'	1689	1619	5.24
11	A'	1525	1462	6.83
12	A'	1483	1421	7.01
13	A'	1459	1398	3.72
14	A'	1424	1365	8.34
15	A'	1384	1327	11.68
16	A'	1354	1298	3.70
17	A'	1333	1278	2.03
18	A'	1309	1255	0.01
19	A'	1209	1159	4.81
20	A'	1110	1064	4.13
21	A'	1046	1003	3.69
22	A'	961	921	1.58
23	A'	905	868	3.09
24	A'	570	547	2.97
25	A'	471	452	0.28
26	A'	322	309	0.35
27	A'	160	154	0.89
28	A"	3122	2993	37.97
29	A"	3039	2914	18.87
30	A"	1517	1454	9.59
31	A"	1296	1243	0.15
32	A"	1103	1058	1.16
33	A"	1046	1002	46.53
34	A"	982	942	8.68
35	A"	915	877	42.95
36	A"	873	837	2.21
37	A"	765	733	8.41
38	A"	635	608	1.37
39	A"	323	309	1.32
40	A"	253	243	1.04
41	A"	164	157	1.29
42	A"	119	114	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	-0.050	3.954	0.000
H2	1.423	2.841	0.000
C3	0.342	2.945	0.000
H4	-1.538	2.027	0.000
C5	-0.460	1.879	0.000
H6	1.078	0.355	0.000
C7	0.000	0.504	0.000
H8	-1.892	-0.367	0.000
C9	-0.819	-0.552	0.000
H10	-0.880	-2.480	0.867
H11	-0.880	-2.480	-0.867
C12	-0.418	-1.992	0.000
H13	1.280	-3.331	0.000
H14	1.559	-1.832	-0.882
H15	1.559	-1.832	0.882
C16	1.077	-2.260	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8462	1.0831	2.4345	2.1154	3.7716	3.4507	4.6975	4.5716	6.5450	6.5450	5.9575	7.4061	6.0698	6.0698	6.3152
H2	1.8462		1.0854	3.0706	2.1142	2.5101	2.7364	4.6135	4.0672	5.8625	5.8625	5.1718	6.1744	4.7573	4.7573	5.1126
C3	1.0831	1.0854		2.0922	1.3339	2.6920	2.4648	3.9952	3.6849	5.6278	5.6278	4.9949	6.3458	5.0071	5.0071	5.2560
H4	2.4345	3.0706	2.0922		1.0884	3.1041	2.1644	2.4201	2.6777	4.6365	4.6365	4.1721	6.0542	5.0255	5.0255	5.0212
C5	2.1154	2.1142	1.3339	1.0884		2.1643	1.4497	2.6640	2.4576	4.4640	4.4640	3.8710	5.4930	4.3149	4.3149	4.4145
H6	3.7716	2.5101	2.6920	3.1041	2.1643		1.0877	3.0565	2.1023	3.5525	3.5525	2.7828	3.6921	2.4064	2.4064	2.6147
C7	3.4507	2.7364	2.4648	2.1644	1.4497	1.0877		2.0832	1.3365	3.2294	3.2294	2.5305	4.0433	2.9431	2.9431	2.9660
H8	4.6975	4.6135	3.9952	2.4201	2.6640	3.0565	2.0832		1.0895	2.4985	2.4985	2.1945	4.3420	3.8515	3.8515	3.5215
C9	4.5716	4.0672	3.6849	2.6777	2.4576	2.1023	1.3365	1.0895		2.1146	2.1146	1.4945	3.4826	2.8403	2.8403	2.5514
H10	6.5450	5.8625	5.6278	4.6365	4.4640	3.5525	3.2294	2.4985	2.1146		1.7349	1.0973	2.4784	3.0703	2.5233	2.1518
H11	6.5450	5.8625	5.6278	4.6365	4.4640	3.5525	3.2294	2.4985	2.1146	1.7349		1.0973	2.4784	2.5233	3.0703	2.1518
C12	5.9575	5.1718	4.9949	4.1721	3.8710	2.7828	2.5305	2.1945	1.4945	1.0973	1.0973		2.1625	2.1701	2.1701	1.5185
H13	7.4061	6.1744	6.3458	6.0542	5.4930	3.6921	4.0433	4.3420	3.4826	2.4784	2.4784	2.1625		1.7620	1.7620	1.0909
H14	6.0698	4.7573	5.0071	5.0255	4.3149	2.4064	2.9431	3.8515	2.8403	3.0703	2.5233	2.1701	1.7620		1.7635	1.0921
H15	6.0698	4.7573	5.0071	5.0255	4.3149	2.4064	2.9431	3.8515	2.8403	2.5233	3.0703	2.1701	1.7620	1.7635		1.0921
C16	6.3152	5.1126	5.2560	5.0212	4.4145	2.6147	2.9660	3.5215	2.5514	2.1518	2.1518	1.5185	1.0909	1.0921	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.723	H1	C3	C5	121.792
H2	C3	C5	121.485	C3	C5	H4	119.131
C3	C5	C7	124.564	H4	C5	C7	116.305
C5	C7	H6	116.344	C5	C7	C9	123.734
H6	C7	C9	119.922	C7	C9	H8	117.985
C7	C9	C12	126.640	H8	C9	C12	115.374
C9	C12	H10	108.374	C9	C12	H11	108.374
C9	C12	C16	115.727	H10	C12	H11	104.470
H10	C12	C16	109.645	H11	C12	C16	109.645
C12	C16	H13	110.871	C12	C16	H14	111.412
C12	C16	H15	111.412	H13	C16	H14	107.639
H13	C16	H15	107.639	H14	C16	H15	107.686

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

using model chemistry: B1B95/6-311G*

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	0.212
2	H	0.206
3	C	-0.455
4	H	0.194
5	C	-0.170
6	H	0.204
7	C	-0.195
8	H	0.196
9	C	-0.190
10	H	0.227
11	H	0.227
12	C	-0.445
13	H	0.223
14	H	0.226
15	H	0.226
16	C	-0.686

	x	y	z	Total
	-0.168	-0.703	0.000	0.722
CHELPG
AIM
ESP

	x	y	z
x	9.854	1.816	0.000
y	1.816	16.397	0.000
z	0.000	0.000	6.109

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

States and conformations

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