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	hartrees
Energy at 0K	-234.543457
Energy at 298.15K	-234.552766
HF Energy	-234.543457
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3044	88.38
2	A'	3203	3038	0.00
3	A'	3189	3025	0.00
4	A'	3184	3020	14.89
5	A'	3176	3012	10.03
6	A'	3169	3006	0.00
7	A'	3061	2903	0.00
8	A'	3061	2903	66.57
9	A'	1784	1692	0.00
10	A'	1726	1637	11.73
11	A'	1529	1450	0.00
12	A'	1526	1448	20.75
13	A'	1488	1412	0.00
14	A'	1457	1382	8.54
15	A'	1445	1371	0.00
16	A'	1388	1316	8.22
17	A'	1324	1256	0.00
18	A'	1285	1219	0.62
19	A'	1190	1129	0.00
20	A'	1109	1052	0.68
21	A'	1025	972	0.00
22	A'	944	896	31.59
23	A'	933	885	0.00
24	A'	644	611	0.00
25	A'	534	506	16.57
26	A'	287	272	0.00
27	A'	202	191	0.40
28	A"	3115	2955	44.36
29	A"	3115	2954	0.00
30	A"	1512	1434	14.47
31	A"	1512	1434	0.00
32	A"	1075	1019	0.00
33	A"	1073	1017	0.71
34	A"	1036	982	0.64
35	A"	1004	952	0.00
36	A"	817	775	0.00
37	A"	708	671	61.60
38	A"	476	451	0.00
39	A"	311	295	0.01
40	A"	90	86	0.00
41	A"	74	70	0.67
42	A"	43	41	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	-1.563	-2.266	0.000
C2	-0.592	-1.772	0.000
H3	-1.558	0.060	0.000
C4	-0.588	-0.432	0.000
H5	1.558	-0.060	0.000
C6	0.588	0.432	0.000
H7	1.563	2.266	0.000
C8	0.592	1.772	0.000
H9	-1.546	2.173	0.000
H10	-0.564	3.352	0.880
H11	-0.564	3.352	-0.880
C12	-0.588	2.698	0.000
H13	1.546	-2.173	0.000
H14	0.564	-3.352	0.880
H15	0.564	-3.352	-0.880
C16	0.588	-2.698	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0892	2.3256	2.0774	3.8222	3.4502	5.5056	4.5775	4.4393	5.7738	5.7738	5.0589	3.1105	2.5452	2.5452	2.1942
C2	1.0892		2.0711	1.3409	2.7490	2.5001	4.5775	3.7374	4.0594	5.1997	5.1997	4.4705	2.1754	2.1463	2.1463	1.5000
H3	2.3256	2.0711		1.0872	3.1184	2.1782	3.8222	2.7490	2.1138	3.5503	3.5503	2.8111	3.8238	4.1130	4.1130	3.4944
C4	2.0774	1.3409	1.0872		2.1782	1.4589	3.4502	2.5001	2.7754	3.8848	3.8848	3.1296	2.7547	3.2607	3.2607	2.5536
H5	3.8222	2.7490	3.1184	2.1782		1.0872	2.3256	2.0711	3.8238	4.1130	4.1130	3.4944	2.1138	3.5503	3.5503	2.8111
C6	3.4502	2.5001	2.1782	1.4589	1.0872		2.0774	1.3409	2.7547	3.2607	3.2607	2.5536	2.7754	3.8848	3.8848	3.1296
H7	5.5056	4.5775	3.8222	3.4502	2.3256	2.0774		1.0892	3.1105	2.5452	2.5452	2.1942	4.4393	5.7738	5.7738	5.0589
C8	4.5775	3.7374	2.7490	2.5001	2.0711	1.3409	1.0892		2.1754	2.1463	2.1463	1.5000	4.0594	5.1997	5.1997	4.4705
H9	4.4393	4.0594	2.1138	2.7754	3.8238	2.7547	3.1105	2.1754		1.7691	1.7691	1.0922	5.3343	5.9797	5.9797	5.3184
H10	5.7738	5.1997	3.5503	3.8848	4.1130	3.2607	2.5452	2.1463	1.7691		1.7609	1.0971	5.9797	6.7984	7.0228	6.2215
H11	5.7738	5.1997	3.5503	3.8848	4.1130	3.2607	2.5452	2.1463	1.7691	1.7609		1.0971	5.9797	7.0228	6.7984	6.2215
C12	5.0589	4.4705	2.8111	3.1296	3.4944	2.5536	2.1942	1.5000	1.0922	1.0971	1.0971		5.3184	6.2215	6.2215	5.5229
H13	3.1105	2.1754	3.8238	2.7547	2.1138	2.7754	4.4393	4.0594	5.3343	5.9797	5.9797	5.3184		1.7691	1.7691	1.0922
H14	2.5452	2.1463	4.1130	3.2607	3.5503	3.8848	5.7738	5.1997	5.9797	6.7984	7.0228	6.2215	1.7691		1.7609	1.0971
H15	2.5452	2.1463	4.1130	3.2607	3.5503	3.8848	5.7738	5.1997	5.9797	7.0228	6.7984	6.2215	1.7691	1.7609		1.0971
C16	2.1942	1.5000	3.4944	2.5536	2.8111	3.1296	5.0589	4.4705	5.3184	6.2215	6.2215	5.5229	1.0922	1.0971	1.0971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.114	H1	C2	C16	114.949
C2	C4	H3	116.686	C2	C4	C6	126.439
C2	C16	H13	113.178	C2	C16	H14	110.511
C2	C16	H15	110.511	H3	C4	C6	116.875
C4	C2	C16	127.937	C4	C6	H5	116.875
C4	C6	C8	126.439	H5	C6	C8	116.686
C6	C8	H7	117.114	C6	C8	C12	127.937
H7	C8	C12	114.949	C8	C12	H9	113.178
C8	C12	H10	110.511	C8	C12	H11	110.511
H9	C12	H10	107.817	H9	C12	H11	107.817
H10	C12	H11	106.748	H13	C16	H14	107.817
H13	C16	H15	107.817	H14	C16	H15	106.748

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

using model chemistry: wB97X-D/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	0.154
2	C	-0.149
3	H	0.148
4	C	-0.144
5	H	0.148
6	C	-0.144
7	H	0.154
8	C	-0.149
9	H	0.174
10	H	0.178
11	H	0.178
12	C	-0.539
13	H	0.174
14	H	0.178
15	H	0.178
16	C	-0.539

	x	y	z
x	10.415	3.643	0.000
y	3.643	14.873	0.000
z	0.000	0.000	5.324

<r²>	246.347
(<r²>)^1/2	15.695

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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