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	hartrees
Energy at 0K	-233.015340
Energy at 298.15K	-233.024756
Nuclear repulsion energy	209.799815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3070	59.48
2	A'	3089	3061	5.21
3	A'	3074	3046	5.83
4	A'	3071	3043	13.81
5	A'	3061	3033	1.11
6	A'	3049	3021	4.27
7	A'	2966	2939	24.10
8	A'	2960	2933	32.67
9	A'	1662	1647	2.05
10	A'	1634	1619	3.68
11	A'	1509	1495	10.86
12	A'	1505	1491	17.59
13	A'	1427	1414	3.09
14	A'	1413	1401	12.73
15	A'	1412	1399	1.78
16	A'	1332	1320	0.90
17	A'	1312	1300	1.06
18	A'	1277	1265	1.19
19	A'	1165	1155	2.36
20	A'	1087	1077	1.37
21	A'	1043	1034	1.44
22	A'	933	925	30.22
23	A'	906	897	12.03
24	A'	602	596	6.17
25	A'	465	461	0.11
26	A'	323	320	2.09
27	A'	152	151	0.49
28	A"	3010	2982	18.39
29	A"	3007	2979	17.49
30	A"	1503	1489	11.02
31	A"	1500	1486	7.64
32	A"	1059	1050	2.29
33	A"	1054	1045	0.08
34	A"	995	986	24.81
35	A"	946	938	19.66
36	A"	825	817	16.41
37	A"	706	700	21.78
38	A"	430	426	6.63
39	A"	212	210	0.04
40	A"	191	190	1.37
41	A"	135	134	0.00
42	A"	108	107	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.339	2.970	0.000
H2	1.416	2.727	0.000
H3	0.122	3.592	0.890
H4	0.122	3.592	-0.890
C5	1.024	-2.506	0.000
H6	1.744	-1.672	0.000
H7	1.224	-3.134	-0.890
H8	1.224	-3.134	0.890
C9	-0.409	-2.027	0.000
H10	-1.167	-2.820	0.000
C11	-0.834	-0.739	0.000
H12	-1.917	-0.555	0.000
C13	0.000	0.457	0.000
H14	1.089	0.324	0.000
C15	-0.499	1.716	0.000
H16	-1.589	1.856	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1037	1.1076	1.1076	5.5182	4.8498	6.2314	6.2314	5.0525	5.9829	3.8902	4.1848	2.5358	2.7497	1.5083	2.2272
H2	1.1037		1.7930	1.7930	5.2473	4.4112	5.9312	5.9312	5.0920	6.1191	4.1324	4.6773	2.6755	2.4247	2.1654	3.1289
H3	1.1076	1.7930		1.7800	6.2283	5.5800	7.0445	6.8160	5.7141	6.6014	4.5243	4.7063	3.2617	3.5224	2.1678	2.5956
H4	1.1076	1.7930	1.7800		6.2283	5.5800	6.8160	7.0445	5.7141	6.6014	4.5243	4.7063	3.2617	3.5224	2.1678	2.5956
C5	5.5182	5.2473	6.2283	6.2283		1.1015	1.1074	1.1074	1.5103	2.2130	2.5637	3.5292	3.1345	2.8308	4.4879	5.0843
H6	4.8498	4.4112	5.5800	5.5800	1.1015		1.7887	1.7887	2.1815	3.1288	2.7416	3.8276	2.7520	2.1010	4.0631	4.8533
H7	6.2314	5.9312	7.0445	6.8160	1.1074	1.7887		1.7796	2.1637	2.5697	3.2805	4.1604	3.8966	3.5735	5.2231	5.7967
H8	6.2314	5.9312	6.8160	7.0445	1.1074	1.7887	1.7796		2.1637	2.5697	3.2805	4.1604	3.8966	3.5735	5.2231	5.7967
C9	5.0525	5.0920	5.7141	5.7141	1.5103	2.1815	2.1637	2.1637		1.0974	1.3562	2.1078	2.5172	2.7878	3.7440	4.0582
H10	5.9829	6.1191	6.6014	6.6014	2.2130	3.1288	2.5697	2.5697	1.0974		2.1077	2.3868	3.4787	3.8702	4.5853	4.6953
C11	3.8902	4.1324	4.5243	4.5243	2.5637	2.7416	3.2805	3.2805	1.3562	2.1077		1.0985	1.4581	2.1978	2.4779	2.7026
H12	4.1848	4.6773	4.7063	4.7063	3.5292	3.8276	4.1604	4.1604	2.1078	2.3868	1.0985		2.1674	3.1320	2.6770	2.4326
C13	2.5358	2.6755	3.2617	3.2617	3.1345	2.7520	3.8966	3.8966	2.5172	3.4787	1.4581	2.1674		1.0973	1.3543	2.1171
H14	2.7497	2.4247	3.5224	3.5224	2.8308	2.1010	3.5735	3.5735	2.7878	3.8702	2.1978	3.1320	1.0973		2.1115	3.0853
C15	1.5083	2.1654	2.1678	2.1678	4.4879	4.0631	5.2231	5.2231	3.7440	4.5853	2.4779	2.6770	1.3543	2.1115		1.0992
H16	2.2272	3.1289	2.5956	2.5956	5.0843	4.8533	5.7967	5.7967	4.0582	4.6953	2.7026	2.4326	2.1171	3.0853	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	124.626	C1	C15	H16	116.453
H2	C1	H3	108.353	H2	C1	H4	108.353
H2	C1	C15	111.048	H3	C1	H4	106.935
H3	C1	C15	111.002	H4	C1	C15	111.002
C5	C9	H10	115.208	C5	C9	C11	126.766
H6	C5	H7	108.144	H6	C5	H8	108.144
H6	C5	C9	112.337	H7	C5	H8	106.928
H7	C5	C9	110.546	H8	C5	C9	110.546
C9	C11	H12	117.957	C9	C11	C13	126.824
H10	C9	C11	118.026	C11	C13	H14	117.954
C11	C13	C15	123.498	H12	C11	C13	115.218
C13	C15	H16	118.921	H14	C13	C15	118.548

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

using model chemistry: PBEPBE/3-21G

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	-0.647
2	H	0.210
3	H	0.218
4	H	0.218
5	C	-0.654
6	H	0.214
7	H	0.219
8	H	0.219
9	C	-0.180
10	H	0.193
11	C	-0.196
12	H	0.188
13	C	-0.203
14	H	0.187
15	C	-0.173
16	H	0.189

	x	y	z	Total
	0.272	0.135	0.000	0.304
CHELPG
AIM
ESP

	x	y	z
x	8.451	-1.077	0.000
y	-1.077	17.342	0.000
z	0.000	0.000	4.737

<r²>	261.593
(<r²>)^1/2	16.174

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

using model chemistry: PBEPBE/3-21G

States and conformations

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