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	hartrees
Energy at 0K	-234.722347
Energy at 298.15K	-234.731855
HF Energy	-234.722347
Nuclear repulsion energy	211.501417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3043	55.74
2	A'	3137	3035	4.09
3	A'	3121	3020	6.46
4	A'	3116	3015	17.23
5	A'	3105	3004	4.71
6	A'	3087	2987	9.62
7	A'	3013	2915	33.42
8	A'	3007	2910	43.23
9	A'	1714	1658	4.74
10	A'	1674	1620	4.27
11	A'	1494	1445	8.98
12	A'	1488	1440	19.54
13	A'	1445	1398	5.25
14	A'	1414	1368	3.35
15	A'	1411	1365	2.70
16	A'	1339	1296	1.29
17	A'	1315	1272	2.16
18	A'	1278	1236	0.60
19	A'	1180	1142	0.06
20	A'	1101	1065	0.17
21	A'	1052	1018	0.35
22	A'	935	905	24.57
23	A'	922	892	13.35
24	A'	603	583	4.69
25	A'	466	451	0.29
26	A'	320	309	2.10
27	A'	150	145	0.51
28	A"	3046	2947	18.44
29	A"	3044	2945	17.82
30	A"	1482	1434	6.29
31	A"	1478	1430	5.73
32	A"	1068	1033	0.28
33	A"	1062	1027	2.35
34	A"	1027	994	19.41
35	A"	981	949	18.15
36	A"	855	827	11.06
37	A"	729	706	18.05
38	A"	449	434	3.30
39	A"	214	207	0.00
40	A"	200	194	1.16
41	A"	130	126	0.02
42	A"	107	104	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	2.966	0.000
H2	1.349	2.768	0.000
H3	0.043	3.575	0.877
H4	0.043	3.575	-0.877
C5	1.052	-2.492	0.000
H6	1.774	-1.679	0.000
H7	1.246	-3.115	-0.877
H8	1.246	-3.115	0.877
C9	-0.369	-2.013	0.000
H10	-1.116	-2.801	0.000
C11	-0.807	-0.749	0.000
H12	-1.880	-0.585	0.000
C13	0.000	0.463	0.000
H14	1.079	0.349	0.000
C15	-0.516	1.696	0.000
H16	-1.597	1.810	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0900	1.0931	1.0931	5.5129	4.8804	6.2200	6.2200	5.0209	5.9326	3.8698	4.1547	2.5178	2.7365	1.4972	2.2020
H2	1.0900		1.7683	1.7683	5.2683	4.4671	5.9489	5.9489	5.0802	6.0895	4.1249	4.6546	2.6699	2.4331	2.1509	3.0976
H3	1.0931	1.7683		1.7535	6.2130	5.6014	7.0204	6.7979	5.6718	6.5395	4.4932	4.6660	3.2332	3.4996	2.1476	2.5640
H4	1.0931	1.7683	1.7535		6.2130	5.6014	6.7979	7.0204	5.6718	6.5395	4.4932	4.6660	3.2332	3.4996	2.1476	2.5640
C5	5.5129	5.2683	6.2130	6.2130		1.0880	1.0929	1.0929	1.4990	2.1890	2.5484	3.4978	3.1371	2.8419	4.4721	5.0520
H6	4.8804	4.4671	5.6014	5.6014	1.0880		1.7637	1.7637	2.1692	3.1000	2.7441	3.8151	2.7818	2.1446	4.0790	4.8516
H7	6.2200	5.9489	7.0204	6.7979	1.0929	1.7637		1.7532	2.1425	2.5383	3.2532	4.1165	3.8894	3.5780	5.1984	5.7538
H8	6.2200	5.9489	6.7979	7.0204	1.0929	1.7637	1.7532		2.1425	2.5383	3.2532	4.1165	3.8894	3.5780	5.1984	5.7538
C9	5.0209	5.0802	5.6718	5.6718	1.4990	2.1692	2.1425	2.1425		1.0853	1.3383	2.0797	2.5041	2.7711	3.7123	4.0155
H10	5.9326	6.0895	6.5395	6.5395	2.1890	3.1000	2.5383	2.5383	1.0853		2.0751	2.3444	3.4497	3.8393	4.5368	4.6357
C11	3.8698	4.1249	4.4932	4.4932	2.5484	2.7441	3.2532	3.2532	1.3383	2.0751		1.0856	1.4565	2.1826	2.4622	2.6777
H12	4.1547	4.6546	4.6660	4.6660	3.4978	3.8151	4.1165	4.1165	2.0797	2.3444	1.0856		2.1528	3.1031	2.6576	2.4112
C13	2.5178	2.6699	3.2332	3.2332	3.1371	2.7818	3.8894	3.8894	2.5041	3.4497	1.4565	2.1528		1.0847	1.3364	2.0889
H14	2.7365	2.4331	3.4996	3.4996	2.8419	2.1446	3.5780	3.5780	2.7711	3.8393	2.1826	3.1031	1.0847		2.0874	3.0483
C15	1.4972	2.1509	2.1476	2.1476	4.4721	4.0790	5.1984	5.1984	3.7123	4.5368	2.4622	2.6576	1.3364	2.0874		1.0868
H16	2.2020	3.0976	2.5640	2.5640	5.0520	4.8516	5.7538	5.7538	4.0155	4.6357	2.6777	2.4112	2.0889	3.0483	1.0868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.287	C1	C15	H16	115.986
H2	C1	H3	108.191	H2	C1	H4	108.191
H2	C1	C15	111.508	H3	C1	H4	106.660
H3	C1	C15	111.052	H4	C1	C15	111.052
C5	C9	H10	114.837	C5	C9	C11	127.754
H6	C5	H7	107.942	H6	C5	H8	107.942
H6	C5	C9	113.000	H7	C5	H8	106.663
H7	C5	C9	110.522	H8	C5	C9	110.522
C9	C11	H12	117.818	C9	C11	C13	127.217
H10	C9	C11	117.409	C11	C13	H14	117.635
C11	C13	C15	123.613	H12	C11	C13	114.965
C13	C15	H16	118.727	H14	C13	C15	118.751

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3LYPultrafine/aug-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	C	-0.639
2	H	0.226
3	H	0.169
4	H	0.169
5	C	-0.678
6	H	0.292
7	H	0.143
8	H	0.143
9	C	-0.317
10	H	0.322
11	C	-0.248
12	H	0.131
13	C	0.306
14	H	0.190
15	C	-0.524
16	H	0.316

	x	y	z	Total
	0.282	0.184	0.000	0.336
CHELPG
AIM
ESP

	x	y	z
x	10.530	-1.117	0.000
y	-1.117	19.423	0.000
z	0.000	0.000	8.288

<r²>	259.931
(<r²>)^1/2	16.122

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)