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	hartrees
Energy at 0K	-234.586221
Energy at 298.15K	-234.595690
Nuclear repulsion energy	213.732023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3055	56.85
2	A'	3193	3048	0.00
3	A'	3174	3031	0.00
4	A'	3171	3028	25.64
5	A'	3159	3016	4.79
6	A'	3154	3011	0.00
7	A'	3048	2910	0.00
8	A'	3048	2910	58.86
9	A'	1749	1669	0.00
10	A'	1700	1623	14.62
11	A'	1492	1425	0.00
12	A'	1488	1421	19.61
13	A'	1472	1405	0.00
14	A'	1422	1357	8.40
15	A'	1406	1343	0.00
16	A'	1371	1309	8.09
17	A'	1307	1248	0.00
18	A'	1268	1211	0.51
19	A'	1178	1124	0.00
20	A'	1089	1040	0.24
21	A'	1013	967	0.00
22	A'	939	897	38.11
23	A'	931	889	0.00
24	A'	640	611	0.00
25	A'	521	498	17.55
26	A'	271	258	0.00
27	A'	183	174	0.19
28	A"	3102	2962	32.33
29	A"	3102	2962	0.00
30	A"	1479	1412	0.00
31	A"	1479	1412	11.18
32	A"	1058	1010	0.00
33	A"	1056	1008	0.84
34	A"	1029	982	0.66
35	A"	993	948	0.00
36	A"	819	782	0.00
37	A"	710	678	49.49
38	A"	475	453	0.00
39	A"	321	306	0.00
40	A"	132	126	0.00
41	A"	121	115	0.62
42	A"	65	62	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	-0.898	2.597	0.000
C2	-1.076	1.524	0.000
H3	0.971	1.210	0.000
C4	0.000	0.725	0.000
H5	-0.971	-1.210	0.000
C6	0.000	-0.725	0.000
H7	0.898	-2.597	0.000
C8	1.076	-1.524	0.000
H9	2.662	-0.046	0.000
H10	3.029	-1.535	0.877
H11	3.029	-1.535	-0.877
C12	2.515	-1.126	0.000
H13	-2.662	0.046	0.000
H14	-3.029	1.535	0.877
H15	-3.029	1.535	-0.877
C16	-2.515	1.126	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0877	2.3276	2.0767	3.8082	3.4410	5.4960	4.5695	4.4339	5.7677	5.7677	5.0506	3.1018	2.5376	2.5376	2.1858
C2	1.0877		2.0710	1.3402	2.7364	2.4928	4.5695	3.7310	4.0541	5.1940	5.1940	4.4626	2.1683	2.1413	2.1413	1.4930
H3	2.3276	2.0710		1.0861	3.1038	2.1650	3.8082	2.7364	2.1063	3.5413	3.5413	2.8002	3.8154	4.1083	4.1083	3.4870
C4	2.0767	1.3402	1.0861		2.1650	1.4492	3.4410	2.4928	2.7714	3.8796	3.8796	3.1224	2.7471	3.2559	3.2559	2.5465
H5	3.8082	2.7364	3.1038	2.1650		1.0861	2.3276	2.0710	3.8154	4.1083	4.1083	3.4870	2.1063	3.5413	3.5413	2.8002
C6	3.4410	2.4928	2.1650	1.4492	1.0861		2.0767	1.3402	2.7471	3.2559	3.2559	2.5465	2.7714	3.8796	3.8796	3.1224
H7	5.4960	4.5695	3.8082	3.4410	2.3276	2.0767		1.0877	3.1018	2.5376	2.5376	2.1858	4.4339	5.7677	5.7677	5.0506
C8	4.5695	3.7310	2.7364	2.4928	2.0710	1.3402	1.0877		2.1683	2.1413	2.1413	1.4930	4.0541	5.1940	5.1940	4.4626
H9	4.4339	4.0541	2.1063	2.7714	3.8154	2.7471	3.1018	2.1683		1.7667	1.7667	1.0902	5.3248	5.9714	5.9714	5.3077
H10	5.7677	5.1940	3.5413	3.8796	4.1083	3.2559	2.5376	2.1413	1.7667		1.7538	1.0958	5.9714	6.7918	7.0146	6.2117
H11	5.7677	5.1940	3.5413	3.8796	4.1083	3.2559	2.5376	2.1413	1.7667	1.7538		1.0958	5.9714	7.0146	6.7918	6.2117
C12	5.0506	4.4626	2.8002	3.1224	3.4870	2.5465	2.1858	1.4930	1.0902	1.0958	1.0958		5.3077	6.2117	6.2117	5.5106
H13	3.1018	2.1683	3.8154	2.7471	2.1063	2.7714	4.4339	4.0541	5.3248	5.9714	5.9714	5.3077		1.7667	1.7667	1.0902
H14	2.5376	2.1413	4.1083	3.2559	3.5413	3.8796	5.7677	5.1940	5.9714	6.7918	7.0146	6.2117	1.7667		1.7538	1.0958
H15	2.5376	2.1413	4.1083	3.2559	3.5413	3.8796	5.7677	5.1940	5.9714	7.0146	6.7918	6.2117	1.7667	1.7538		1.0958
C16	2.1858	1.4930	3.4870	2.5465	2.8002	3.1224	5.0506	4.4626	5.3077	6.2117	6.2117	5.5106	1.0902	1.0958	1.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.216	H1	C2	C16	114.867
C2	C4	H3	116.811	C2	C4	C6	126.628
C2	C16	H13	113.227	C2	C16	H14	110.673
C2	C16	H15	110.673	H3	C4	C6	116.561
C4	C2	C16	127.918	C4	C6	H5	116.561
C4	C6	C8	126.628	H5	C6	C8	116.811
C6	C8	H7	117.216	C6	C8	C12	127.918
H7	C8	C12	114.867	C8	C12	H9	113.227
C8	C12	H10	110.673	C8	C12	H11	110.673
H9	C12	H10	107.835	H9	C12	H11	107.835
H10	C12	H11	106.301	H13	C16	H14	107.835
H13	C16	H15	107.835	H14	C16	H15	106.301

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

using model chemistry: mPW1PW91/6-31G(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	0.119
2	C	-0.089
3	H	0.112
4	C	-0.100
5	H	0.112
6	C	-0.100
7	H	0.119
8	C	-0.089
9	H	0.151
10	H	0.154
11	H	0.154
12	C	-0.501
13	H	0.151
14	H	0.154
15	H	0.154
16	C	-0.501

	x	y	z
x	14.210	-4.210	0.000
y	-4.210	12.004	0.000
z	0.000	0.000	5.912

<r²>	245.230
(<r²>)^1/2	15.660

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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