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	hartrees
Energy at 0K	-234.664488
Energy at 298.15K	-234.674230
HF Energy	-234.664488
Nuclear repulsion energy	211.986443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3098	12.82
2	A	3126	3021	1.57
3	A	3114	3009	55.78
4	A	3069	2966	27.07
5	A	3003	2901	12.26
6	A	1713	1655	6.70
7	A	1495	1444	2.98
8	A	1460	1411	2.71
9	A	1373	1327	0.49
10	A	1332	1287	1.16
11	A	1254	1212	0.13
12	A	1098	1061	0.02
13	A	1030	996	3.14
14	A	1024	990	7.80
15	A	955	923	0.48
16	A	933	902	20.76
17	A	789	763	0.35
18	A	632	611	7.87
19	A	418	404	0.02
20	A	349	338	0.12
21	A	99	95	0.02
22	A	76	73	0.03
23	B	3206	3098	41.13
24	B	3126	3021	13.68
25	B	3113	3008	17.00
26	B	3052	2949	11.76
27	B	3005	2904	44.46
28	B	1716	1658	18.32
29	B	1510	1459	9.60
30	B	1463	1413	0.30
31	B	1339	1294	0.77
32	B	1323	1278	0.06
33	B	1287	1243	2.02
34	B	1184	1144	2.11
35	B	1031	997	25.26
36	B	969	936	4.45
37	B	934	903	72.39
38	B	933	902	0.25
39	B	663	641	22.84
40	B	439	424	1.75
41	B	221	213	0.25
42	B	117	113	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.648	-0.295
C2	0.422	-0.648	-0.295
C3	0.422	1.890	-0.336
C4	-0.422	-1.890	-0.336
C5	0.442	2.837	0.597
C6	-0.442	-2.837	0.597
H7	-1.087	0.632	-1.169
H8	-1.069	0.660	0.588
H9	1.087	-0.632	-1.169
H10	1.069	-0.660	0.588
H11	1.070	1.995	-1.207
H12	-1.070	-1.995	-1.207
H13	1.079	3.711	0.511
H14	-0.184	2.779	1.484
H15	-1.079	-3.711	0.511
H16	0.184	-2.779	1.484

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5456	1.5023	2.5378	2.5174	3.5975	1.0986	1.0947	2.1628	2.1707	2.2069	2.8691	3.5058	2.7862	4.4815	3.9078
C2	1.5456		2.5378	1.5023	3.5975	2.5174	2.1628	2.1707	1.0986	1.0947	2.8691	2.2069	4.4815	3.9078	3.5058	2.7862
C3	1.5023	2.5378		3.8729	1.3297	4.8953	2.1344	2.1417	2.7379	2.7884	1.0906	4.2513	2.1136	2.1137	5.8606	5.0162
C4	2.5378	1.5023	3.8729		4.8953	1.3297	2.7379	2.7884	2.1344	2.1417	4.2513	1.0906	5.8606	5.0162	2.1136	2.1137
C5	2.5174	3.5975	1.3297	4.8953		5.7432	3.2128	2.6499	3.9460	3.5535	2.0876	5.3746	1.0852	1.0870	6.7237	5.6915
C6	3.5975	2.5174	4.8953	1.3297	5.7432		3.9460	3.5535	3.2128	2.6499	5.3746	2.0876	6.7237	5.6915	1.0852	1.0870
H7	1.0986	2.1628	2.1344	2.7379	3.2128	3.9460		1.7571	2.5152	3.0668	2.5520	2.6266	4.1234	3.5304	4.6569	4.5039
H8	1.0947	2.1707	2.1417	2.7884	2.6499	3.5535	1.7571		3.0668	2.5127	3.0942	3.2044	3.7323	2.4644	4.3724	3.7681
H9	2.1628	1.0986	2.7379	2.1344	3.9460	3.2128	2.5152	3.0668		1.7571	2.6266	2.5520	4.6569	4.5039	4.1234	3.5304
H10	2.1707	1.0947	2.7884	2.1417	3.5535	2.6499	3.0668	2.5127	1.7571		3.2044	3.0942	4.3724	3.7681	3.7323	2.4644
H11	2.2069	2.8691	1.0906	4.2513	2.0876	5.3746	2.5520	3.0942	2.6266	3.2044		4.5268	2.4287	3.0702	6.3347	5.5504
H12	2.8691	2.2069	4.2513	1.0906	5.3746	2.0876	2.6266	3.2044	2.5520	3.0942	4.5268		6.3347	5.5504	2.4287	3.0702
H13	3.5058	4.4815	2.1136	5.8606	1.0852	6.7237	4.1234	3.7323	4.6569	4.3724	2.4287	6.3347		1.8472	7.7304	6.6233
H14	2.7862	3.9078	2.1137	5.0162	1.0870	5.6915	3.5304	2.4644	4.5039	3.7681	3.0702	5.5504	1.8472		6.6233	5.5693
H15	4.4815	3.5058	5.8606	2.1136	6.7237	1.0852	4.6569	4.3724	4.1234	3.7323	6.3347	2.4287	7.7304	6.6233		1.8472
H16	3.9078	2.7862	5.0162	2.1137	5.6915	1.0870	4.5039	3.7681	3.5304	2.4644	5.5504	3.0702	6.6233	5.5693	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.735	C1	C2	H9	108.578
C1	C2	H10	109.412	C1	C3	C5	125.363
C1	C3	H11	115.758	C2	C1	C3	112.735
C2	C1	H7	108.578	C2	C1	H8	109.412
C2	C4	C6	125.363	C2	C4	H12	115.758
C3	C1	H7	109.313	C3	C1	H8	110.125
C3	C5	H13	121.818	C3	C5	H14	121.681
C4	C2	H9	109.313	C4	C2	H10	110.125
C4	C6	H15	121.818	C4	C6	H16	121.681
C5	C3	H11	118.875	C6	C4	H12	118.875
H7	C1	H8	106.472	H9	C2	H10	106.472
H13	C5	H14	116.501	H15	C6	H16	116.501

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

using model chemistry: B3LYP/6-311G*

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	-0.442
2	C	-0.442
3	C	-0.142
4	C	-0.142
5	C	-0.424
6	C	-0.424
7	H	0.211
8	H	0.215
9	H	0.211
10	H	0.215
11	H	0.184
12	H	0.184
13	H	0.201
14	H	0.196
15	H	0.201
16	H	0.196

	x	y	z	Total
	0.000	0.000	-0.262	0.262
CHELPG
AIM
ESP

	x	y	z
x	7.591	1.495	0.000
y	1.495	13.280	0.000
z	0.000	0.000	9.442

<r²>	255.387
(<r²>)^1/2	15.981

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

using model chemistry: B3LYP/6-311G*

States and conformations

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