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	hartrees
Energy at 0K	-233.348710
Energy at 298.15K	-233.358260
Nuclear repulsion energy	212.901366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3061	60.68
2	A'	3170	3049	0.00
3	A'	3153	3034	0.00
4	A'	3148	3029	26.25
5	A'	3135	3016	4.58
6	A'	3129	3010	0.00
7	A'	3036	2920	0.09
8	A'	3035	2920	53.21
9	A'	1715	1650	0.00
10	A'	1677	1613	7.26
11	A'	1557	1498	0.00
12	A'	1553	1494	22.03
13	A'	1506	1449	0.00
14	A'	1471	1415	15.55
15	A'	1463	1408	0.00
16	A'	1435	1380	3.22
17	A'	1347	1296	0.00
18	A'	1316	1266	1.39
19	A'	1192	1147	0.00
20	A'	1113	1071	5.08
21	A'	1026	987	0.00
22	A'	927	892	33.78
23	A'	901	867	0.00
24	A'	656	631	0.00
25	A'	544	523	17.04
26	A'	285	275	0.00
27	A'	197	189	0.26
28	A"	3071	2955	39.36
29	A"	3071	2955	1.65
30	A"	1554	1495	0.00
31	A"	1554	1495	16.69
32	A"	1098	1056	0.00
33	A"	1097	1055	0.00
34	A"	1037	998	0.85
35	A"	1007	969	0.00
36	A"	820	789	0.00
37	A"	715	688	82.78
38	A"	475	457	0.00
39	A"	315	303	0.00
40	A"	129	124	0.00
41	A"	124	119	0.56
42	A"	65	63	0.60

Atom	x (Å)	y (Å)	z (Å)
H1	0.924	-2.603	0.000
C2	1.083	-1.526	0.000
H3	-0.974	-1.211	0.000
C4	0.000	-0.729	0.000
H5	0.974	1.211	0.000
C6	0.000	0.729	0.000
H7	-0.924	2.603	0.000
C8	-1.083	1.526	0.000
H9	-2.650	0.017	0.000
H10	-3.048	1.503	0.883
H11	-3.048	1.503	-0.883
C12	-2.532	1.103	0.000
H13	2.650	-0.017	0.000
H14	3.048	-1.503	0.883
H15	3.048	-1.503	-0.883
C16	2.532	-1.103	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0886	2.3537	2.0894	3.8148	3.4580	5.5245	4.5914	4.4317	5.7808	5.7808	5.0671	3.1098	2.5503	2.5503	2.1996
C2	1.0886		2.0814	1.3450	2.7397	2.5021	4.5914	3.7433	4.0400	5.1986	5.1986	4.4700	2.1760	2.1545	2.1545	1.5095
H3	2.3537	2.0814		1.0870	3.1088	2.1711	3.8148	2.7398	2.0779	3.5282	3.5282	2.7894	3.8163	4.1286	4.1286	3.5079
C4	2.0894	1.3450	1.0870		2.1711	1.4581	3.4580	2.5021	2.7534	3.8800	3.8800	3.1251	2.7444	3.2666	3.2666	2.5594
H5	3.8148	2.7397	3.1088	2.1711		1.0870	2.3537	2.0814	3.8163	4.1286	4.1286	3.5079	2.0779	3.5282	3.5282	2.7894
C6	3.4580	2.5021	2.1711	1.4581	1.0870		2.0894	1.3450	2.7444	3.2666	3.2666	2.5594	2.7534	3.8799	3.8799	3.1251
H7	5.5245	4.5914	3.8148	3.4580	2.3537	2.0894		1.0886	3.1098	2.5503	2.5503	2.1996	4.4316	5.7808	5.7808	5.0671
C8	4.5914	3.7433	2.7398	2.5021	2.0814	1.3450	1.0886		2.1760	2.1545	2.1545	1.5095	4.0399	5.1986	5.1986	4.4700
H9	4.4317	4.0400	2.0779	2.7534	3.8163	2.7444	3.1098	2.1760		1.7739	1.7739	1.0922	5.3009	5.9636	5.9636	5.3019
H10	5.7808	5.1986	3.5282	3.8800	4.1286	3.2666	2.5503	2.1545	1.7739		1.7662	1.0985	5.9636	6.7973	7.0230	6.2216
H11	5.7808	5.1986	3.5282	3.8800	4.1286	3.2666	2.5503	2.1545	1.7739	1.7662		1.0985	5.9636	7.0230	6.7973	6.2216
C12	5.0671	4.4700	2.7894	3.1251	3.5079	2.5594	2.1996	1.5095	1.0922	1.0985	1.0985		5.3019	6.2216	6.2216	5.5233
H13	3.1098	2.1760	3.8163	2.7444	2.0779	2.7534	4.4316	4.0399	5.3009	5.9636	5.9636	5.3019		1.7739	1.7739	1.0922
H14	2.5503	2.1545	4.1286	3.2666	3.5282	3.8799	5.7808	5.1986	5.9636	6.7973	7.0230	6.2216	1.7739		1.7662	1.0985
H15	2.5503	2.1545	4.1286	3.2666	3.5282	3.8799	5.7808	5.1986	5.9636	7.0230	6.7973	6.2216	1.7739	1.7662		1.0985
C16	2.1996	1.5095	3.5079	2.5594	2.7894	3.1251	5.0671	4.4700	5.3019	6.2216	6.2216	5.5233	1.0922	1.0985	1.0985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.934	H1	C2	C16	114.725
C2	C4	H3	117.313	C2	C4	C6	126.358
C2	C16	H13	112.526	C2	C16	H14	110.413
C2	C16	H15	110.413	H3	C4	C6	116.329
C4	C2	C16	127.341	C4	C6	H5	116.328
C4	C6	C8	126.358	H5	C6	C8	117.313
C6	C8	H7	117.934	C6	C8	C12	127.342
H7	C8	C12	114.724	C8	C12	H9	112.526
C8	C12	H10	110.413	C8	C12	H11	110.413
H9	C12	H10	108.140	H9	C12	H11	108.140
H10	C12	H11	107.014	H13	C16	H14	108.140
H13	C16	H15	108.140	H14	C16	H15	107.014

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

using model chemistry: B3LYP/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	0.181
2	C	-0.161
3	H	0.181
4	C	-0.200
5	H	0.181
6	C	-0.200
7	H	0.181
8	C	-0.161
9	H	0.201
10	H	0.204
11	H	0.204
12	C	-0.610
13	H	0.201
14	H	0.204
15	H	0.204
16	C	-0.610

	x	y	z
x	13.275	-4.192	0.000
y	-4.192	11.193	0.000
z	0.000	0.000	4.623

<r²>	246.534
(<r²>)^1/2	15.701

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

using model chemistry: B3LYP/3-21G*

States and conformations

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