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	hartrees
Energy at 0K	-234.512888
Energy at 298.15K	-234.522220
Nuclear repulsion energy	208.929220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3066	63.76
2	A'	3064	3058	10.76
3	A'	3049	3043	8.60
4	A'	3045	3040	18.64
5	A'	3035	3030	4.24
6	A'	3018	3012	10.39
7	A'	2936	2931	37.89
8	A'	2931	2925	52.54
9	A'	1645	1642	4.64
10	A'	1610	1607	4.33
11	A'	1431	1428	10.86
12	A'	1422	1419	17.16
13	A'	1391	1389	4.90
14	A'	1353	1350	3.05
15	A'	1347	1345	3.04
16	A'	1293	1290	1.33
17	A'	1272	1269	2.69
18	A'	1238	1235	0.77
19	A'	1142	1140	0.08
20	A'	1067	1065	0.06
21	A'	1016	1014	0.46
22	A'	905	903	24.64
23	A'	894	893	15.24
24	A'	588	587	4.21
25	A'	454	453	0.21
26	A'	309	308	2.10
27	A'	148	147	0.43
28	A"	2973	2967	21.48
29	A"	2970	2965	20.94
30	A"	1411	1409	6.20
31	A"	1410	1408	4.46
32	A"	1017	1015	0.07
33	A"	1008	1006	4.09
34	A"	988	986	19.94
35	A"	948	946	11.77
36	A"	823	821	13.06
37	A"	700	698	16.24
38	A"	430	429	3.47
39	A"	217	217	0.00
40	A"	196	196	1.03
41	A"	131	131	0.29
42	A"	99	99	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	2.994	0.000
H2	1.393	2.781	0.000
H3	0.079	3.619	0.887
H4	0.079	3.619	-0.887
C5	1.038	-2.532	0.000
H6	1.780	-1.715	0.000
H7	1.233	-3.168	-0.887
H8	1.233	-3.168	0.887
C9	-0.389	-2.036	0.000
H10	-1.158	-2.823	0.000
C11	-0.821	-0.744	0.000
H12	-1.909	-0.576	0.000
C13	0.000	0.465	0.000
H14	1.095	0.346	0.000
C15	-0.507	1.726	0.000
H16	-1.603	1.850	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1055	1.1093	1.1093	5.5738	4.9334	6.2938	6.2938	5.0779	5.9994	3.9051	4.2026	2.5478	2.7625	1.5078	2.2276
H2	1.1055		1.7935	1.7935	5.3246	4.5124	6.0169	6.0169	5.1359	6.1578	4.1628	4.7090	2.7028	2.4534	2.1736	3.1375
H3	1.1093	1.7935		1.7749	6.2879	5.6682	7.1092	6.8841	5.7429	6.6195	4.5424	4.7260	3.2773	3.5401	2.1712	2.5970
H4	1.1093	1.7935	1.7749		6.2879	5.6682	6.8841	7.1092	5.7429	6.6195	4.5424	4.7260	3.2773	3.5401	2.1712	2.5970
C5	5.5738	5.3246	6.2879	6.2879		1.1033	1.1090	1.1090	1.5108	2.2160	2.5788	3.5376	3.1714	2.8782	4.5294	5.1165
H6	4.9334	4.5124	5.6682	5.6682	1.1033		1.7883	1.7883	2.1922	3.1404	2.7755	3.8610	2.8140	2.1715	4.1314	4.9146
H7	6.2938	6.0169	7.1092	6.8841	1.1090	1.7883		1.7748	2.1677	2.5739	3.2981	4.1690	3.9376	3.6267	5.2691	5.8319
H8	6.2938	6.0169	6.8841	7.1092	1.1090	1.7883	1.7748		2.1677	2.5739	3.2981	4.1690	3.9376	3.6267	5.2691	5.8319
C9	5.0779	5.1359	5.7429	5.7429	1.5108	2.1922	2.1677	2.1677		1.1011	1.3617	2.1081	2.5308	2.8060	3.7635	4.0713
H10	5.9994	6.1578	6.6195	6.6195	2.2160	3.1404	2.5739	2.5739	1.1011		2.1062	2.3696	3.4863	3.8886	4.5955	4.6945
C11	3.9051	4.1628	4.5424	4.5424	2.5788	2.7755	3.2981	3.2981	1.3617	2.1062		1.1018	1.4614	2.2040	2.4900	2.7100
H12	4.2026	4.7090	4.7260	4.7260	3.5376	3.8610	4.1690	4.1690	2.1081	2.3696	1.1018		2.1746	3.1425	2.6951	2.4452
C13	2.5478	2.7028	3.2773	3.2773	3.1714	2.8140	3.9376	3.9376	2.5308	3.4863	1.4614	2.1746		1.1013	1.3591	2.1187
H14	2.7625	2.4534	3.5401	3.5401	2.8782	2.1715	3.6267	3.6267	2.8060	3.8886	2.2040	3.1425	1.1013		2.1145	3.0891
C15	1.5078	2.1736	2.1712	2.1712	4.5294	4.1314	5.2691	5.2691	3.7635	4.5955	2.4900	2.6951	1.3591	2.1145		1.1030
H16	2.2276	3.1375	2.5970	2.5970	5.1165	4.9146	5.8319	5.8319	4.0713	4.6945	2.7100	2.4452	2.1187	3.0891	1.1030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.345	C1	C15	H16	116.270
H2	C1	H3	108.152	H2	C1	H4	108.152
H2	C1	C15	111.632	H3	C1	H4	106.262
H3	C1	C15	111.211	H4	C1	C15	111.211
C5	C9	H10	115.184	C5	C9	C11	127.652
H6	C5	H7	107.863	H6	C5	H8	107.863
H6	C5	C9	113.064	H7	C5	H8	106.286
H7	C5	C9	110.737	H8	C5	C9	110.737
C9	C11	H12	117.288	C9	C11	C13	127.352
H10	C9	C11	117.164	C11	C13	H14	117.954
C11	C13	C15	123.926	H12	C11	C13	115.361
C13	C15	H16	118.386	H14	C13	C15	118.120

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.485
2	H	-0.489
3	H	-0.187
4	H	-0.187
5	C	0.565
6	H	-0.524
7	H	-0.181
8	H	-0.181
9	C	0.238
10	H	-0.905
11	C	1.588
12	H	-1.000
13	C	2.420
14	H	-1.068
15	C	0.385
16	H	-0.958

	x	y	z
x	11.142	-1.098	0.000
y	-1.098	20.887	0.000
z	0.000	0.000	8.661

<r²>	266.103
(<r²>)^1/2	16.313

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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