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	hartrees
Energy at 0K	-234.291267
Energy at 298.15K	-234.300578
Nuclear repulsion energy	209.860288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3045	63.09
2	A'	3084	3033	20.52
3	A'	3076	3025	9.58
4	A'	3071	3020	20.93
5	A'	3064	3014	0.78
6	A'	3054	3003	3.69
7	A'	2966	2917	32.33
8	A'	2960	2911	46.40
9	A'	1685	1657	2.90
10	A'	1648	1621	6.09
11	A'	1474	1450	8.50
12	A'	1469	1445	15.95
13	A'	1415	1392	5.57
14	A'	1388	1365	2.99
15	A'	1383	1360	4.21
16	A'	1305	1283	1.35
17	A'	1279	1258	2.14
18	A'	1249	1229	1.15
19	A'	1163	1144	0.70
20	A'	1093	1075	0.13
21	A'	1036	1019	0.32
22	A'	921	906	40.63
23	A'	917	902	0.87
24	A'	586	577	5.90
25	A'	455	447	0.16
26	A'	312	307	1.97
27	A'	146	144	0.52
28	A"	3013	2964	20.89
29	A"	3009	2960	20.94
30	A"	1461	1437	7.41
31	A"	1458	1434	5.66
32	A"	1030	1013	0.52
33	A"	1027	1010	0.58
34	A"	992	975	16.00
35	A"	939	924	10.52
36	A"	815	801	11.96
37	A"	705	693	12.51
38	A"	428	421	4.58
39	A"	215	211	0.05
40	A"	193	190	0.74
41	A"	135	133	0.05
42	A"	110	108	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	2.978	0.000
H2	1.386	2.766	0.000
H3	0.078	3.604	0.885
H4	0.078	3.604	-0.885
C5	1.035	-2.516	0.000
H6	1.772	-1.698	0.000
H7	1.235	-3.150	-0.885
H8	1.235	-3.150	0.885
C9	-0.385	-2.028	0.000
H10	-1.150	-2.815	0.000
C11	-0.816	-0.741	0.000
H12	-1.902	-0.570	0.000
C13	0.000	0.461	0.000
H14	1.092	0.342	0.000
C15	-0.507	1.717	0.000
H16	-1.601	1.839	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1032	1.1071	1.1071	5.5423	4.9013	6.2609	6.2609	5.0526	5.9726	3.8837	4.1774	2.5349	2.7509	1.4986	2.2188
H2	1.1032		1.7876	1.7876	5.2936	4.4808	5.9835	5.9835	5.1102	6.1304	4.1411	4.6840	2.6894	2.4412	2.1643	3.1274
H3	1.1071	1.7876		1.7699	6.2570	5.6360	7.0768	6.8519	5.7193	6.5951	4.5233	4.7037	3.2658	3.5281	2.1644	2.5917
H4	1.1071	1.7876	1.7699		6.2570	5.6360	6.8519	7.0768	5.7193	6.5951	4.5233	4.7037	3.2658	3.5281	2.1644	2.5917
C5	5.5423	5.2936	6.2570	6.2570		1.1013	1.1068	1.1068	1.5010	2.2052	2.5647	3.5232	3.1518	2.8591	4.5056	5.0905
H6	4.9013	4.4808	5.6360	5.6360	1.1013		1.7831	1.7831	2.1820	3.1286	2.7601	3.8439	2.7935	2.1510	4.1066	4.8879
H7	6.2609	5.9835	7.0768	6.8519	1.1068	1.7831		1.7700	2.1598	2.5656	3.2854	4.1569	3.9175	3.6055	5.2449	5.8063
H8	6.2609	5.9835	6.8519	7.0768	1.1068	1.7831	1.7700		2.1598	2.5656	3.2854	4.1569	3.9175	3.6055	5.2449	5.8063
C9	5.0526	5.1102	5.7193	5.7193	1.5010	2.1820	2.1598	2.1598		1.0983	1.3573	2.1043	2.5183	2.7927	3.7471	4.0535
H10	5.9726	6.1304	6.5951	6.5951	2.2052	3.1286	2.5656	2.5656	1.0983		2.1010	2.3680	3.4724	3.8730	4.5780	4.6761
C11	3.8837	4.1411	4.5233	4.5233	2.5647	2.7601	3.2854	3.2854	1.3573	2.1010		1.0991	1.4531	2.1948	2.4777	2.6966
H12	4.1774	4.6840	4.7037	4.7037	3.5232	3.8439	4.1569	4.1569	2.1043	2.3680	1.0991		2.1637	3.1304	2.6791	2.4277
C13	2.5349	2.6894	3.2658	3.2658	3.1518	2.7935	3.9175	3.9175	2.5183	3.4724	1.4531	2.1637		1.0987	1.3549	2.1123
H14	2.7509	2.4412	3.5281	3.5281	2.8591	2.1510	3.6055	3.6055	2.7927	3.8730	2.1948	3.1304	1.0987		2.1094	3.0811
C15	1.4986	2.1643	2.1644	2.1644	4.5056	4.1066	5.2449	5.2449	3.7471	4.5780	2.4777	2.6791	1.3549	2.1094		1.1003
H16	2.2188	3.1274	2.5917	2.5917	5.0905	4.8879	5.8063	5.8063	4.0535	4.6761	2.6966	2.4277	2.1123	3.0811	1.1003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.255	C1	C15	H16	116.404
H2	C1	H3	107.949	H2	C1	H4	107.949
H2	C1	C15	111.677	H3	C1	H4	106.137
H3	C1	C15	111.438	H4	C1	C15	111.438
C5	C9	H10	115.197	C5	C9	C11	127.536
H6	C5	H7	107.712	H6	C5	H8	107.712
H6	C5	C9	113.064	H7	C5	H8	106.186
H7	C5	C9	110.928	H8	C5	C9	110.928
C9	C11	H12	117.501	C9	C11	C13	127.262
H10	C9	C11	117.267	C11	C13	H14	117.990
C11	C13	C15	123.819	H12	C11	C13	115.238
C13	C15	H16	118.341	H14	C13	C15	118.191

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

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	C	-0.537
2	H	0.166
3	H	0.172
4	H	0.172
5	C	-0.532
6	H	0.169
7	H	0.172
8	H	0.172
9	C	-0.126
10	H	0.133
11	C	-0.123
12	H	0.125
13	C	-0.104
14	H	0.122
15	C	-0.111
16	H	0.131

	x	y	z	Total
	0.252	0.132	0.000	0.284
CHELPG
AIM
ESP

	x	y	z
x	9.032	-1.141	0.000
y	-1.141	18.250	0.000
z	0.000	0.000	5.417

<r²>	262.528
(<r²>)^1/2	16.203

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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