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	hartrees
Energy at 0K	-233.375612
Energy at 298.15K	-233.385329
Nuclear repulsion energy	214.963946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3129	5.08
2	A'	3067	3033	0.83
3	A'	3060	3027	18.50
4	A'	3057	3024	21.23
5	A'	3050	3016	2.08
6	A'	3047	3013	8.86
7	A'	2968	2936	15.00
8	A'	2931	2899	17.71
9	A'	1694	1675	29.15
10	A'	1645	1627	6.59
11	A'	1428	1412	8.79
12	A'	1389	1374	5.05
13	A'	1383	1368	20.35
14	A'	1345	1331	10.37
15	A'	1320	1306	5.91
16	A'	1275	1261	5.07
17	A'	1265	1251	0.46
18	A'	1222	1209	1.52
19	A'	1182	1169	3.30
20	A'	1098	1086	8.64
21	A'	997	986	6.77
22	A'	930	919	4.39
23	A'	900	891	3.00
24	A'	558	552	5.06
25	A'	462	457	0.57
26	A'	306	303	0.42
27	A'	146	144	0.77
28	A"	3039	3006	14.05
29	A"	2950	2918	6.73
30	A"	1416	1401	11.47
31	A"	1225	1211	0.06
32	A"	1048	1037	0.83
33	A"	1005	994	41.12
34	A"	939	929	13.41
35	A"	883	873	32.20
36	A"	849	840	5.38
37	A"	734	726	11.13
38	A"	621	614	0.91
39	A"	304	301	2.09
40	A"	234	232	0.03
41	A"	168	166	1.35
42	A"	124	122	0.74

Atom	x (Å)	y (Å)	z (Å)
H1	0.004	3.933	0.000
H2	1.467	2.775	0.000
C3	0.382	2.910	0.000
H4	-1.522	2.017	0.000
C5	-0.436	1.857	0.000
H6	1.084	0.322	0.000
C7	0.000	0.493	0.000
H8	-1.911	-0.346	0.000
C9	-0.833	-0.552	0.000
H10	-0.903	-2.470	0.871
H11	-0.903	-2.470	-0.871
C12	-0.435	-1.973	0.000
H13	1.274	-3.296	0.000
H14	1.526	-1.778	-0.886
H15	1.526	-1.778	0.886
C16	1.048	-2.221	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8653	1.0901	2.4492	2.1219	3.7687	3.4396	4.6876	4.5620	6.5250	6.5250	5.9226	7.3394	5.9763	5.9763	6.2422
H2	1.8653		1.0934	3.0830	2.1125	2.4825	2.7125	4.5986	4.0441	5.8209	5.8209	5.1151	6.0740	4.6390	4.6390	5.0140
C3	1.0901	1.0934		2.1024	1.3332	2.6816	2.4468	3.9820	3.6687	5.5994	5.5994	4.9514	6.2699	4.9066	4.9066	5.1747
H4	2.4492	3.0830	2.1024		1.0975	3.1086	2.1536	2.3947	2.6597	4.6123	4.6123	4.1359	6.0037	4.9475	4.9475	4.9568
C5	2.1219	2.1125	1.3332	1.0975		2.1603	1.4319	2.6511	2.4413	4.4383	4.4383	3.8306	5.4294	4.2249	4.2249	4.3402
H6	3.7687	2.4825	2.6816	3.1086	2.1603		1.0976	3.0687	2.1067	3.5360	3.5360	2.7527	3.6231	2.3221	2.3221	2.5439
C7	3.4396	2.7125	2.4468	2.1536	1.4319	1.0976		2.0870	1.3362	3.2177	3.2177	2.5048	3.9976	2.8764	2.8764	2.9100
H8	4.6876	4.5986	3.9820	2.3947	2.6511	3.0687	2.0870		1.0978	2.5070	2.5070	2.1973	4.3413	3.8275	3.8275	3.5035
C9	4.5620	4.0441	3.6687	2.6597	2.4413	2.1067	1.3362	1.0978		2.1076	2.1076	1.4763	3.4595	2.8023	2.8023	2.5150
H10	6.5250	5.8209	5.5994	4.6123	4.4383	3.5360	3.2177	2.5070	2.1076		1.7412	1.1062	2.4861	3.0768	2.5258	2.1511
H11	6.5250	5.8209	5.5994	4.6123	4.4383	3.5360	3.2177	2.5070	2.1076	1.7412		1.1062	2.4861	2.5258	3.0768	2.1511
C12	5.9226	5.1151	4.9514	4.1359	3.8306	2.7527	2.5048	2.1973	1.4763	1.1062	1.1062		2.1608	2.1607	2.1607	1.5036
H13	7.3394	6.0740	6.2699	6.0037	5.4294	3.6231	3.9976	4.3413	3.4595	2.4861	2.4861	2.1608		1.7757	1.7757	1.0980
H14	5.9763	4.6390	4.9066	4.9475	4.2249	2.3221	2.8764	3.8275	2.8023	3.0768	2.5258	2.1607	1.7757		1.7728	1.1003
H15	5.9763	4.6390	4.9066	4.9475	4.2249	2.3221	2.8764	3.8275	2.8023	2.5258	3.0768	2.1607	1.7757	1.7728		1.1003
C16	6.2422	5.0140	5.1747	4.9568	4.3402	2.5439	2.9100	3.5035	2.5150	2.1511	2.1511	1.5036	1.0980	1.1003	1.1003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.354	H1	C3	C5	121.915
H2	C3	C5	120.731	C3	C5	H4	119.446
C3	C5	C7	124.444	H4	C5	C7	116.111
C5	C7	H6	116.694	C5	C7	C9	123.724
H6	C7	C9	119.582	C7	C9	H8	117.731
C7	C9	C12	125.820	H8	C9	C12	116.448
C9	C12	H10	108.544	C9	C12	H11	108.544
C9	C12	C16	115.126	H10	C12	H11	103.816
H10	C12	C16	110.095	H11	C12	C16	110.095
C12	C16	H13	111.363	C12	C16	H14	111.216
C12	C16	H15	111.216	H13	C16	H14	107.758
H13	C16	H15	107.758	H14	C16	H15	107.341

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

using model chemistry: LSDA/cc-pVTZ

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	0.114
2	H	0.108
3	C	-0.308
4	H	0.105
5	C	-0.046
6	H	0.098
7	C	-0.078
8	H	0.107
9	C	-0.150
10	H	0.117
11	H	0.117
12	C	-0.173
13	H	0.118
14	H	0.121
15	H	0.121
16	C	-0.371

	x	y	z	Total
	-0.179	-0.905	0.000	0.922
CHELPG
AIM
ESP

	x	y	z
x	10.839	1.673	0.000
y	1.673	17.975	0.000
z	0.000	0.000	7.157

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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