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	hartrees
Energy at 0K	-233.268255
Energy at 298.15K	-233.277706
HF Energy	-233.268255
Nuclear repulsion energy	213.353622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3061	50.41
2	A'	3219	3051	0.00
3	A'	3198	3031	0.00
4	A'	3194	3027	15.72
5	A'	3178	3012	9.34
6	A'	3173	3008	0.00
7	A'	3069	2909	0.00
8	A'	3069	2909	41.41
9	A'	1767	1675	0.00
10	A'	1716	1627	7.04
11	A'	1562	1480	0.00
12	A'	1560	1479	28.48
13	A'	1517	1438	0.00
14	A'	1483	1406	24.48
15	A'	1475	1398	0.00
16	A'	1443	1368	1.97
17	A'	1365	1294	0.00
18	A'	1331	1261	1.69
19	A'	1200	1137	0.00
20	A'	1129	1070	5.15
21	A'	1037	983	0.00
22	A'	941	892	34.11
23	A'	917	869	0.00
24	A'	662	627	0.00
25	A'	551	522	18.25
26	A'	298	282	0.00
27	A'	207	196	0.40
28	A"	3118	2956	30.98
29	A"	3118	2955	0.00
30	A"	1558	1477	22.40
31	A"	1558	1477	0.00
32	A"	1110	1052	0.00
33	A"	1108	1050	0.08
34	A"	1050	995	0.40
35	A"	1028	974	0.00
36	A"	828	785	0.00
37	A"	716	679	100.11
38	A"	484	458	0.00
39	A"	315	299	0.03
40	A"	89	85	0.44
41	A"	85	81	0.00
42	A"	47	45	0.99

Atom	x (Å)	y (Å)	z (Å)
H1	-1.565	-2.265	0.000
C2	-0.600	-1.765	0.000
H3	-1.556	0.075	0.000
C4	-0.592	-0.426	0.000
H5	1.556	-0.075	0.000
C6	0.592	0.426	0.000
H7	1.565	2.265	0.000
C8	0.600	1.765	0.000
H9	-1.541	2.141	0.000
H10	-0.572	3.333	0.883
H11	-0.572	3.333	-0.883
C12	-0.592	2.682	0.000
H13	1.541	-2.141	0.000
H14	0.572	-3.333	0.883
H15	0.572	-3.333	-0.883
C16	0.592	-2.682	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0876	2.3394	2.0804	3.8128	3.4488	5.5060	4.5740	4.4059	5.7534	5.7534	5.0416	3.1090	2.5480	2.5480	2.1979
C2	1.0876		2.0731	1.3389	2.7388	2.4937	4.5740	3.7274	4.0178	5.1739	5.1739	4.4469	2.1735	2.1480	2.1480	1.5042
H3	2.3394	2.0731		1.0856	3.1152	2.1767	3.8128	2.7388	2.0665	3.5163	3.5163	2.7797	3.8081	4.1138	4.1138	3.4951
C4	2.0804	1.3389	1.0856		2.1767	1.4591	3.4488	2.4937	2.7367	3.8614	3.8614	3.1080	2.7377	3.2542	3.2542	2.5486
H5	3.8128	2.7388	3.1152	2.1767		1.0856	2.3394	2.0731	3.8081	4.1138	4.1138	3.4951	2.0665	3.5163	3.5163	2.7797
C6	3.4488	2.4937	2.1767	1.4591	1.0856		2.0804	1.3389	2.7377	3.2542	3.2542	2.5486	2.7367	3.8614	3.8614	3.1080
H7	5.5060	4.5740	3.8128	3.4488	2.3394	2.0804		1.0876	3.1090	2.5480	2.5480	2.1979	4.4059	5.7534	5.7534	5.0416
C8	4.5740	3.7274	2.7388	2.4937	2.0731	1.3389	1.0876		2.1735	2.1480	2.1480	1.5042	4.0178	5.1739	5.1739	4.4469
H9	4.4059	4.0178	2.0665	2.7367	3.8081	2.7377	3.1090	2.1735		1.7717	1.7717	1.0921	5.2763	5.9344	5.9344	5.2743
H10	5.7534	5.1739	3.5163	3.8614	4.1138	3.2542	2.5480	2.1480	1.7717		1.7662	1.0973	5.9344	6.7640	6.9908	6.1905
H11	5.7534	5.1739	3.5163	3.8614	4.1138	3.2542	2.5480	2.1480	1.7717	1.7662		1.0973	5.9344	6.9908	6.7640	6.1905
C12	5.0416	4.4469	2.7797	3.1080	3.4951	2.5486	2.1979	1.5042	1.0921	1.0973	1.0973		5.2743	6.1905	6.1905	5.4937
H13	3.1090	2.1735	3.8081	2.7377	2.0665	2.7367	4.4059	4.0178	5.2763	5.9344	5.9344	5.2743		1.7717	1.7717	1.0921
H14	2.5480	2.1480	4.1138	3.2542	3.5163	3.8614	5.7534	5.1739	5.9344	6.7640	6.9908	6.1905	1.7717		1.7662	1.0973
H15	2.5480	2.1480	4.1138	3.2542	3.5163	3.8614	5.7534	5.1739	5.9344	6.9908	6.7640	6.1905	1.7717	1.7662		1.0973
C16	2.1979	1.5042	3.4951	2.5486	2.7797	3.1080	5.0416	4.4469	5.2743	6.1905	6.1905	5.4937	1.0921	1.0973	1.0973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.669	H1	C2	C16	115.045
C2	C4	H3	117.150	C2	C4	C6	126.008
C2	C16	H13	112.716	C2	C16	H14	110.331
C2	C16	H15	110.331	H3	C4	C6	116.842
C4	C2	C16	127.286	C4	C6	H5	116.842
C4	C6	C8	126.008	H5	C6	C8	117.150
C6	C8	H7	117.669	C6	C8	C12	127.286
H7	C8	C12	115.045	C8	C12	H9	112.716
C8	C12	H10	110.331	C8	C12	H11	110.331
H9	C12	H10	108.043	H9	C12	H11	108.043
H10	C12	H11	107.182	H13	C16	H14	108.043
H13	C16	H15	108.043	H14	C16	H15	107.182

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

using model chemistry: wB97X-D/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	H	0.209
2	C	-0.191
3	H	0.209
4	C	-0.229
5	H	0.209
6	C	-0.229
7	H	0.209
8	C	-0.191
9	H	0.218
10	H	0.225
11	H	0.225
12	C	-0.665
13	H	0.218
14	H	0.225
15	H	0.225
16	C	-0.665

	x	y	z
x	7.812	0.264	0.000
y	0.264	16.086	0.000
z	0.000	0.000	4.620

<r²>	244.955
(<r²>)^1/2	15.651

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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