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	hartrees
Energy at 0K	-234.310335
Energy at 298.15K	-234.319673
Nuclear repulsion energy	210.232725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3059	50.27
2	A'	3078	3046	21.62
3	A'	3070	3038	6.41
4	A'	3067	3035	16.59
5	A'	3058	3027	0.90
6	A'	3048	3017	3.71
7	A'	2959	2928	28.83
8	A'	2953	2923	41.18
9	A'	1672	1655	3.10
10	A'	1638	1621	7.49
11	A'	1442	1427	8.30
12	A'	1436	1421	15.60
13	A'	1393	1378	4.69
14	A'	1356	1342	3.20
15	A'	1352	1338	3.96
16	A'	1290	1277	1.41
17	A'	1264	1251	1.91
18	A'	1234	1221	1.16
19	A'	1151	1139	0.38
20	A'	1084	1073	0.03
21	A'	1023	1012	0.33
22	A'	913	903	34.17
23	A'	906	896	7.83
24	A'	583	577	5.41
25	A'	454	449	0.20
26	A'	308	305	1.97
27	A'	145	143	0.51
28	A"	3008	2977	16.49
29	A"	3004	2974	16.52
30	A"	1427	1412	7.13
31	A"	1426	1411	2.82
32	A"	1018	1007	0.01
33	A"	1013	1003	2.46
34	A"	995	985	11.61
35	A"	944	935	8.15
36	A"	820	812	9.25
37	A"	707	700	10.37
38	A"	431	427	3.63
39	A"	217	215	0.05
40	A"	196	194	0.59
41	A"	136	134	0.02
42	A"	112	111	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	2.972	0.000
H2	1.391	2.758	0.000
H3	0.085	3.598	0.883
H4	0.085	3.598	-0.883
C5	1.027	-2.515	0.000
H6	1.767	-1.701	0.000
H7	1.224	-3.150	-0.883
H8	1.224	-3.150	0.883
C9	-0.389	-2.023	0.000
H10	-1.155	-2.808	0.000
C11	-0.816	-0.738	0.000
H12	-1.899	-0.564	0.000
C13	0.000	0.461	0.000
H14	1.091	0.340	0.000
C15	-0.502	1.715	0.000
H16	-1.594	1.839	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.1015	1.1056	1.1056	5.5334	4.8950	6.2522	6.2522	5.0435	5.9626	3.8775	4.1696	2.5303	2.7451	1.4966	2.2156
H2	1.1015		1.7860	1.7860	5.2854	4.4751	5.9758	5.9758	5.1015	6.1205	4.1345	4.6756	2.6855	2.4365	2.1613	3.1229
H3	1.1056	1.7860		1.7661	6.2477	5.6294	7.0674	6.8432	5.7094	6.5843	4.5162	4.6947	3.2603	3.5220	2.1610	2.5870
H4	1.1056	1.7860	1.7661		6.2477	5.6294	6.8432	7.0674	5.7094	6.5843	4.5162	4.6947	3.2603	3.5220	2.1610	2.5870
C5	5.5334	5.2854	6.2477	6.2477		1.0998	1.1053	1.1053	1.4993	2.2015	2.5595	3.5171	3.1478	2.8557	4.4978	5.0819
H6	4.8950	4.4751	5.6294	5.6294	1.0998		1.7813	1.7813	2.1800	3.1244	2.7562	3.8387	2.7922	2.1505	4.1012	4.8815
H7	6.2522	5.9758	7.0674	6.8432	1.1053	1.7813		1.7660	2.1569	2.5604	3.2793	4.1499	3.9133	3.6024	5.2370	5.7973
H8	6.2522	5.9758	6.8432	7.0674	1.1053	1.7813	1.7660		2.1569	2.5604	3.2793	4.1499	3.9133	3.6024	5.2370	5.7973
C9	5.0435	5.1015	5.7094	5.7094	1.4993	2.1800	2.1569	2.1569		1.0967	1.3532	2.0997	2.5138	2.7881	3.7396	4.0453
H10	5.9626	6.1205	6.5843	6.5843	2.2015	3.1244	2.5604	2.5604	1.0967		2.0970	2.3642	3.4666	3.8669	4.5698	4.6676
C11	3.8775	4.1345	4.5162	4.5162	2.5595	2.7562	3.2793	3.2793	1.3532	2.0970		1.0977	1.4503	2.1904	2.4735	2.6924
H12	4.1696	4.6756	4.6947	4.6947	3.5171	3.8387	4.1499	4.1499	2.0997	2.3642	1.0977		2.1582	3.1238	2.6733	2.4224
C13	2.5303	2.6855	3.2603	3.2603	3.1478	2.7922	3.9133	3.9133	2.5138	3.4666	1.4503	2.1582		1.0974	1.3511	2.1072
H14	2.7451	2.4365	3.5220	3.5220	2.8557	2.1505	3.6024	3.6024	2.7881	3.8669	2.1904	3.1238	1.0974		2.1042	3.0747
C15	1.4966	2.1613	2.1610	2.1610	4.4978	4.1012	5.2370	5.2370	3.7396	4.5698	2.4735	2.6733	1.3511	2.1042		1.0987
H16	2.2156	3.1229	2.5870	2.5870	5.0819	4.8815	5.7973	5.7973	4.0453	4.6676	2.6924	2.4224	2.1072	3.0747	1.0987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.304	C1	C15	H16	116.397
H2	C1	H3	108.034	H2	C1	H4	108.034
H2	C1	C15	111.681	H3	C1	H4	106.015
H3	C1	C15	111.413	H4	C1	C15	111.413
C5	C9	H10	115.124	C5	C9	C11	127.527
H6	C5	H7	107.767	H6	C5	H8	107.767
H6	C5	C9	113.126	H7	C5	H8	106.049
H7	C5	C9	110.905	H8	C5	C9	110.905
C9	C11	H12	117.515	C9	C11	C13	127.410
H10	C9	C11	117.348	C11	C13	H14	117.914
C11	C13	C15	123.959	H12	C11	C13	115.075
C13	C15	H16	118.298	H14	C13	C15	118.127

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.465
2	H	0.130
3	H	0.139
4	H	0.139
5	C	-0.471
6	H	0.136
7	H	0.140
8	H	0.140
9	C	-0.063
10	H	0.093
11	C	-0.063
12	H	0.085
13	C	-0.058
14	H	0.081
15	C	-0.050
16	H	0.088

	x	y	z	Total
	0.257	0.137	0.000	0.292
CHELPG
AIM
ESP

	x	y	z
x	9.375	-1.069	0.000
y	-1.069	18.580	0.000
z	0.000	0.000	6.028

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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