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	hartrees
Energy at 0K	-233.348710
Energy at 298.15K	-233.358277
Nuclear repulsion energy	212.901366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3070	60.68
2	A'	3170	3059	0.00
3	A'	3153	3043	0.00
4	A'	3148	3038	26.25
5	A'	3135	3025	4.58
6	A'	3129	3019	0.00
7	A'	3036	2929	0.09
8	A'	3035	2929	53.20
9	A'	1715	1655	0.00
10	A'	1677	1618	7.26
11	A'	1557	1502	0.00
12	A'	1553	1499	22.03
13	A'	1506	1453	0.00
14	A'	1471	1420	15.55
15	A'	1463	1412	0.00
16	A'	1435	1384	3.22
17	A'	1347	1300	0.00
18	A'	1316	1270	1.39
19	A'	1192	1150	0.00
20	A'	1113	1074	5.08
21	A'	1026	990	0.00
22	A'	927	894	33.78
23	A'	901	870	0.00
24	A'	656	633	0.00
25	A'	544	525	17.04
26	A'	285	275	0.00
27	A'	197	190	0.26
28	A"	3071	2964	39.40
29	A"	3071	2964	1.62
30	A"	1554	1499	0.00
31	A"	1554	1499	16.69
32	A"	1098	1060	0.00
33	A"	1097	1058	0.00
34	A"	1037	1001	0.85
35	A"	1007	972	0.00
36	A"	820	791	0.00
37	A"	715	690	82.78
38	A"	475	459	0.00
39	A"	315	304	0.00
40	A"	129	125	0.00
41	A"	124	120	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	ESP
1	H	0.181	0.096
2	C	-0.161	-0.086
3	H	0.181	0.166
4	C	-0.200	-0.221
5	H	0.181	0.162
6	C	-0.200	-0.220
7	H	0.181	0.100
8	C	-0.161	-0.099
9	H	0.201	0.062
10	H	0.204	0.063
11	H	0.204	0.063
12	C	-0.610	-0.134
13	H	0.201	0.072
14	H	0.204	0.068
15	H	0.204	0.068
16	C	-0.610	-0.159

	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)-)