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	hartrees
Energy at 0K	-234.484650
Energy at 298.15K	-234.493968
Nuclear repulsion energy	213.726677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3050	64.06
2	A'	3206	3044	0.00
3	A'	3187	3025	0.00
4	A'	3184	3023	33.61
5	A'	3171	3010	6.59
6	A'	3167	3006	0.00
7	A'	3065	2910	0.00
8	A'	3065	2910	63.29
9	A'	1767	1677	0.00
10	A'	1716	1629	13.31
11	A'	1516	1439	0.00
12	A'	1511	1434	18.17
13	A'	1488	1413	0.00
14	A'	1441	1368	9.62
15	A'	1427	1354	0.00
16	A'	1385	1315	8.87
17	A'	1308	1242	0.00
18	A'	1276	1211	0.70
19	A'	1187	1126	0.00
20	A'	1087	1031	0.20
21	A'	1018	967	0.00
22	A'	947	899	35.28
23	A'	938	891	0.00
24	A'	637	605	0.00
25	A'	514	488	18.30
26	A'	243	230	0.00
27	A'	156	148	0.11
28	A"	3118	2960	40.44
29	A"	3118	2960	0.00
30	A"	1509	1432	0.00
31	A"	1509	1432	13.49
32	A"	1068	1014	0.00
33	A"	1066	1012	0.57
34	A"	1027	975	0.49
35	A"	991	941	0.00
36	A"	815	774	0.00
37	A"	708	672	58.64
38	A"	470	446	0.00
39	A"	317	301	0.00
40	A"	126	119	0.00
41	A"	116	110	0.72
42	A"	59	56	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	1.557	2.266	0.000
C2	0.588	1.771	0.000
H3	1.552	-0.065	0.000
C4	0.585	0.429	0.000
H5	-1.552	0.065	0.000
C6	-0.585	-0.429	0.000
H7	-1.557	-2.266	0.000
C8	-0.588	-1.771	0.000
H9	1.543	-2.163	0.000
H10	0.568	-3.345	0.877
H11	0.568	-3.345	-0.877
C12	0.588	-2.690	0.000
H13	-1.543	2.163	0.000
H14	-0.568	3.345	0.877
H15	-0.568	3.345	-0.877
C16	-0.588	2.690	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0877	2.3306	2.0780	3.8088	3.4421	5.4981	4.5714	4.4283	5.7645	5.7645	5.0490	3.1014	2.5401	2.5401	2.1868
C2	1.0877		2.0735	1.3420	2.7368	2.4934	4.5714	3.7326	4.0480	5.1911	5.1911	4.4607	2.1666	2.1413	2.1413	1.4926
H3	2.3306	2.0735		1.0859	3.1060	2.1671	3.8088	2.7368	2.0978	3.5352	3.5352	2.7958	3.8128	4.1101	4.1101	3.4880
C4	2.0780	1.3420	1.0859		2.1671	1.4504	3.4421	2.4934	2.7632	3.8751	3.8751	3.1187	2.7442	3.2562	3.2562	2.5466
H5	3.8088	2.7368	3.1060	2.1671		1.0859	2.3306	2.0735	3.8128	4.1101	4.1101	3.4880	2.0978	3.5351	3.5351	2.7958
C6	3.4421	2.4934	2.1671	1.4504	1.0859		2.0780	1.3420	2.7442	3.2562	3.2562	2.5466	2.7632	3.8751	3.8751	3.1187
H7	5.4981	4.5714	3.8088	3.4421	2.3306	2.0780		1.0877	3.1014	2.5401	2.5401	2.1868	4.4283	5.7645	5.7645	5.0490
C8	4.5714	3.7326	2.7368	2.4934	2.0735	1.3420	1.0877		2.1666	2.1413	2.1413	1.4926	4.0480	5.1911	5.1911	4.4607
H9	4.4283	4.0480	2.0978	2.7632	3.8128	2.7442	3.1014	2.1666		1.7657	1.7657	1.0902	5.3130	5.9635	5.9635	5.2995
H10	5.7645	5.1911	3.5352	3.8751	4.1101	3.2562	2.5401	2.1413	1.7657		1.7548	1.0955	5.9635	6.7863	7.0096	6.2069
H11	5.7645	5.1911	3.5352	3.8751	4.1101	3.2562	2.5401	2.1413	1.7657	1.7548		1.0955	5.9635	7.0096	6.7863	6.2069
C12	5.0490	4.4607	2.7958	3.1187	3.4880	2.5466	2.1868	1.4926	1.0902	1.0955	1.0955		5.2995	6.2069	6.2069	5.5063
H13	3.1014	2.1666	3.8128	2.7442	2.0978	2.7632	4.4283	4.0480	5.3130	5.9635	5.9635	5.2995		1.7657	1.7657	1.0902
H14	2.5401	2.1413	4.1101	3.2562	3.5351	3.8751	5.7645	5.1911	5.9635	6.7863	7.0096	6.2069	1.7657		1.7548	1.0955
H15	2.5401	2.1413	4.1101	3.2562	3.5351	3.8751	5.7645	5.1911	5.9635	7.0096	6.7863	6.2069	1.7657	1.7548		1.0955
C16	2.1868	1.4926	3.4880	2.5466	2.7958	3.1187	5.0490	4.4607	5.2995	6.2069	6.2069	5.5063	1.0902	1.0955	1.0955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.197	H1	C2	C16	114.984
C2	C4	H3	116.907	C2	C4	C6	126.437
C2	C16	H13	113.125	C2	C16	H14	110.726
C2	C16	H15	110.726	H3	C4	C6	116.656
C4	C2	C16	127.819	C4	C6	H5	116.656
C4	C6	C8	126.437	H5	C6	C8	116.907
C6	C8	H7	117.197	C6	C8	C12	127.819
H7	C8	C12	114.984	C8	C12	H9	113.125
C8	C12	H10	110.726	C8	C12	H11	110.726
H9	C12	H10	107.772	H9	C12	H11	107.772
H10	C12	H11	106.432	H13	C16	H14	107.772
H13	C16	H15	107.772	H14	C16	H15	106.432

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

using model chemistry: B1B95/6-31G*

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	0.148
2	C	-0.146
3	H	0.144
4	C	-0.138
5	H	0.144
6	C	-0.138
7	H	0.148
8	C	-0.146
9	H	0.174
10	H	0.176
11	H	0.176
12	C	-0.533
13	H	0.174
14	H	0.176
15	H	0.176
16	C	-0.533

	x	y	z
x	8.405	0.263	0.000
y	0.263	17.082	0.000
z	0.000	0.000	5.291

<r²>	245.087
(<r²>)^1/2	15.655

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

using model chemistry: B1B95/6-31G*

States and conformations

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