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	hartrees
Energy at 0K	-234.611927
Energy at 298.15K	-234.621679
HF Energy	-234.611927
Nuclear repulsion energy	212.908337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3100	6.54
2	A	3162	3019	3.18
3	A	3151	3009	31.74
4	A	3104	2965	25.00
5	A	3037	2901	5.90
6	A	1739	1661	6.60
7	A	1486	1419	4.91
8	A	1460	1394	2.57
9	A	1388	1325	0.12
10	A	1335	1275	0.86
11	A	1259	1203	0.05
12	A	1109	1059	0.05
13	A	1052	1005	2.36
14	A	1032	986	8.08
15	A	968	924	6.34
16	A	948	905	20.04
17	A	790	754	0.24
18	A	632	603	9.28
19	A	424	405	0.04
20	A	354	338	0.22
21	A	81	78	0.07
22	A	71	68	0.00
23	B	3246	3100	22.93
24	B	3161	3019	9.06
25	B	3151	3009	9.94
26	B	3086	2947	5.31
27	B	3042	2905	38.77
28	B	1742	1664	24.72
29	B	1496	1429	12.33
30	B	1462	1396	0.37
31	B	1343	1283	0.55
32	B	1326	1266	0.15
33	B	1290	1232	1.20
34	B	1189	1135	2.47
35	B	1037	990	22.51
36	B	973	929	3.59
37	B	954	911	74.52
38	B	943	901	6.43
39	B	664	634	23.51
40	B	447	427	1.67
41	B	212	202	0.27
42	B	114	109	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.641	-0.300
C2	0.423	-0.641	-0.300
C3	0.423	1.877	-0.335
C4	-0.423	-1.877	-0.335
C5	0.438	2.816	0.599
C6	-0.438	-2.816	0.599
H7	-1.082	0.630	-1.175
H8	-1.066	0.653	0.584
H9	1.082	-0.630	-1.175
H10	1.066	-0.653	0.584
H11	1.076	1.979	-1.200
H12	-1.076	-1.979	-1.200
H13	1.079	3.686	0.521
H14	-0.193	2.752	1.480
H15	-1.079	-3.686	0.521
H16	0.193	-2.752	1.480

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5359	1.4987	2.5181	2.5064	3.5719	1.0956	1.0929	2.1557	2.1621	2.2017	2.8457	3.4935	2.7710	4.4527	3.8807
C2	1.5359		2.5181	1.4987	3.5719	2.5064	2.1557	2.1621	1.0956	1.0929	2.8457	2.2017	4.4527	3.8807	3.4935	2.7710
C3	1.4987	2.5181		3.8483	1.3247	4.8621	2.1276	2.1354	2.7249	2.7679	1.0885	4.2263	2.1060	2.1072	5.8257	4.9776
C4	2.5181	1.4987	3.8483		4.8621	1.3247	2.7249	2.7679	2.1276	2.1354	4.2263	1.0885	5.8257	4.9776	2.1060	2.1072
C5	2.5064	3.5719	1.3247	4.8621		5.6999	3.1996	2.6344	3.9292	3.5260	2.0847	5.3403	1.0837	1.0856	6.6775	5.6428
C6	3.5719	2.5064	4.8621	1.3247	5.6999		3.9292	3.5260	3.1996	2.6344	5.3403	2.0847	6.6775	5.6428	1.0837	1.0856
H7	1.0956	2.1557	2.1276	2.7249	3.1996	3.9292		1.7590	2.5043	3.0588	2.5448	2.6088	4.1093	3.5132	4.6373	4.4850
H8	1.0929	2.1621	2.1354	2.7679	2.6344	3.5260	1.7590		3.0588	2.5012	3.0866	3.1798	3.7155	2.4433	4.3402	3.7401
H9	2.1557	1.0956	2.7249	2.1276	3.9292	3.1996	2.5043	3.0588		1.7590	2.6088	2.5448	4.6373	4.4850	4.1093	3.5132
H10	2.1621	1.0929	2.7679	2.1354	3.5260	2.6344	3.0588	2.5012	1.7590		3.1798	3.0866	4.3402	3.7401	3.7155	2.4433
H11	2.2017	2.8457	1.0885	4.2263	2.0847	5.3403	2.5448	3.0866	2.6088	3.1798		4.5044	2.4242	3.0647	6.3005	5.5085
H12	2.8457	2.2017	4.2263	1.0885	5.3403	2.0847	2.6088	3.1798	2.5448	3.0866	4.5044		6.3005	5.5085	2.4242	3.0647
H13	3.4935	4.4527	2.1060	5.8257	1.0837	6.6775	4.1093	3.7155	4.6373	4.3402	2.4242	6.3005		1.8473	7.6819	6.5695
H14	2.7710	3.8807	2.1072	4.9776	1.0856	5.6428	3.5132	2.4433	4.4850	3.7401	3.0647	5.5085	1.8473		6.5695	5.5179
H15	4.4527	3.4935	5.8257	2.1060	6.6775	1.0837	4.6373	4.3402	4.1093	3.7155	6.3005	2.4242	7.6819	6.5695		1.8473
H16	3.8807	2.7710	4.9776	2.1072	5.6428	1.0856	4.4850	3.7401	3.5132	2.4433	5.5085	3.0647	6.5695	5.5179	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.152	C1	C2	H9	108.859
C1	C2	H10	109.510	C1	C3	C5	125.065
C1	C3	H11	115.740	C2	C1	C3	112.152
C2	C1	H7	108.859	C2	C1	H8	109.510
C2	C4	C6	125.065	C2	C4	H12	115.740
C3	C1	H7	109.210	C3	C1	H8	109.985
C3	C5	H13	121.642	C3	C5	H14	121.597
C4	C2	H9	109.210	C4	C2	H10	109.985
C4	C6	H15	121.642	C4	C6	H16	121.597
C5	C3	H11	119.190	C6	C4	H12	119.190
H7	C1	H8	106.981	H9	C2	H10	106.981
H13	C5	H14	116.762	H15	C6	H16	116.762

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: wB97X-D/TZVP

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	C	-0.253
2	C	-0.253
3	C	-0.093
4	C	-0.093
5	C	-0.299
6	C	-0.299
7	H	0.135
8	H	0.128
9	H	0.135
10	H	0.128
11	H	0.135
12	H	0.135
13	H	0.121
14	H	0.125
15	H	0.121
16	H	0.125

	x	y	z	Total
	0.000	0.000	-0.264	0.264
CHELPG
AIM
ESP

	x	y	z
x	8.343	1.125	0.000
y	1.125	13.607	0.000
z	0.000	0.000	10.007

<r²>	252.624
(<r²>)^1/2	15.894

All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)