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	hartrees
Energy at 0K	-234.307939
Energy at 298.15K	-234.317241
Nuclear repulsion energy	212.291377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3068	65.67
2	A'	3094	3062	0.00
3	A'	3079	3047	0.00
4	A'	3077	3045	21.29
5	A'	3065	3033	3.63
6	A'	3060	3029	0.00
7	A'	2959	2928	0.00
8	A'	2958	2928	60.01
9	A'	1665	1648	0.00
10	A'	1626	1610	15.99
11	A'	1440	1426	0.00
12	A'	1435	1421	19.53
13	A'	1421	1406	0.00
14	A'	1367	1353	8.12
15	A'	1352	1338	0.00
16	A'	1322	1309	8.10
17	A'	1264	1251	0.00
18	A'	1225	1212	0.57
19	A'	1141	1129	0.00
20	A'	1052	1042	0.27
21	A'	983	973	0.00
22	A'	911	901	42.86
23	A'	904	895	0.00
24	A'	623	617	0.00
25	A'	507	502	16.52
26	A'	264	261	0.00
27	A'	178	176	0.15
28	A"	3007	2976	31.10
29	A"	3007	2976	0.00
30	A"	1426	1412	0.00
31	A"	1426	1411	10.05
32	A"	1012	1002	0.00
33	A"	1011	1001	0.63
34	A"	982	972	0.52
35	A"	943	933	0.00
36	A"	787	779	0.00
37	A"	685	678	44.21
38	A"	454	449	0.00
39	A"	309	306	0.00
40	A"	133	131	0.00
41	A"	122	121	0.64
42	A"	68	67	0.58

Atom	x (Å)	y (Å)	z (Å)
H1	-0.906	2.617	0.000
C2	-1.086	1.535	0.000
H3	0.981	1.214	0.000
C4	0.000	0.725	0.000
H5	-0.981	-1.214	0.000
C6	0.000	-0.725	0.000
H7	0.906	-2.617	0.000
C8	1.086	-1.535	0.000
H9	2.678	-0.045	0.000
H10	3.053	-1.546	0.883
H11	3.053	-1.546	-0.883
C12	2.530	-1.134	0.000
H13	-2.678	0.045	0.000
H14	-3.053	1.546	0.883
H15	-3.053	1.546	-0.883
C16	-2.530	1.134	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0969	2.3508	2.0976	3.8323	3.4631	5.5391	4.6053	4.4641	5.8120	5.8120	5.0873	3.1238	2.5567	2.5567	2.1995
C2	1.0969		2.0910	1.3544	2.7516	2.5077	4.6053	3.7606	4.0816	5.2342	5.2342	4.4945	2.1810	2.1561	2.1561	1.4991
H3	2.3508	2.0910		1.0958	3.1217	2.1734	3.8323	2.7516	2.1133	3.5625	3.5625	2.8138	3.8408	4.1420	4.1420	3.5117
C4	2.0976	1.3544	1.0958		2.1734	1.4506	3.4631	2.5077	2.7864	3.9059	3.9059	3.1401	2.7629	3.2819	3.2819	2.5630
H5	3.8323	2.7516	3.1217	2.1734		1.0958	2.3508	2.0910	3.8408	4.1420	4.1420	3.5117	2.1133	3.5625	3.5625	2.8138
C6	3.4631	2.5077	2.1734	1.4506	1.0958		2.0976	1.3544	2.7629	3.2819	3.2819	2.5630	2.7864	3.9059	3.9059	3.1401
H7	5.5391	4.6053	3.8323	3.4631	2.3508	2.0976		1.0969	3.1238	2.5567	2.5567	2.1995	4.4641	5.8120	5.8120	5.0873
C8	4.6053	3.7606	2.7516	2.5077	2.0910	1.3544	1.0969		2.1810	2.1561	2.1561	1.4991	4.0816	5.2343	5.2343	4.4945
H9	4.4641	4.0816	2.1133	2.7864	3.8408	2.7629	3.1238	2.1810		1.7813	1.7813	1.0996	5.3564	6.0123	6.0123	5.3398
H10	5.8120	5.2342	3.5625	3.9059	4.1420	3.2819	2.5567	2.1561	1.7813		1.7658	1.1053	6.0123	6.8434	7.0676	6.2554
H11	5.8120	5.2342	3.5625	3.9059	4.1420	3.2819	2.5567	2.1561	1.7813	1.7658		1.1053	6.0123	7.0676	6.8434	6.2554
C12	5.0873	4.4945	2.8138	3.1401	3.5117	2.5630	2.1995	1.4991	1.0996	1.1053	1.1053		5.3398	6.2554	6.2554	5.5456
H13	3.1238	2.1810	3.8408	2.7629	2.1133	2.7864	4.4641	4.0816	5.3564	6.0123	6.0123	5.3398		1.7813	1.7813	1.0996
H14	2.5567	2.1561	4.1420	3.2819	3.5625	3.9059	5.8120	5.2343	6.0123	6.8434	7.0676	6.2554	1.7813		1.7658	1.1053
H15	2.5567	2.1561	4.1420	3.2819	3.5625	3.9059	5.8120	5.2343	6.0123	7.0676	6.8434	6.2554	1.7813	1.7658		1.1053
C16	2.1995	1.4991	3.5117	2.5630	2.8138	3.1401	5.0873	4.4945	5.3398	6.2554	6.2554	5.5456	1.0996	1.1053	1.1053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.286	H1	C2	C16	114.948
C2	C4	H3	116.770	C2	C4	C6	126.727
C2	C16	H13	113.226	C2	C16	H14	110.852
C2	C16	H15	110.852	H3	C4	C6	116.503
C4	C2	C16	127.766	C4	C6	H5	116.503
C4	C6	C8	126.727	H5	C6	C8	116.770
C6	C8	H7	117.286	C6	C8	C12	127.766
H7	C8	C12	114.948	C8	C12	H9	113.226
C8	C12	H10	110.852	C8	C12	H11	110.852
H9	C12	H10	107.781	H9	C12	H11	107.781
H10	C12	H11	106.024	H13	C16	H14	107.781
H13	C16	H15	107.781	H14	C16	H15	106.024

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (Z,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	H	0.093
2	C	-0.054
3	H	0.085
4	C	-0.071
5	H	0.085
6	C	-0.071
7	H	0.093
8	C	-0.054
9	H	0.137
10	H	0.140
11	H	0.140
12	C	-0.471
13	H	0.137
14	H	0.140
15	H	0.140
16	C	-0.471

	x	y	z
x	14.873	-4.434	0.000
y	-4.434	12.550	0.000
z	0.000	0.000	6.011

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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