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	hartrees
Energy at 0K	-234.307149
Energy at 298.15K	-234.316902
HF Energy	-234.052460
Nuclear repulsion energy	212.079113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3106	8.83
2	A	3189	3027	1.72
3	A	3171	3010	39.63
4	A	3121	2963	27.81
5	A	3052	2897	9.20
6	A	1733	1645	4.26
7	A	1528	1451	2.17
8	A	1489	1413	1.85
9	A	1401	1330	0.63
10	A	1347	1279	1.10
11	A	1268	1203	0.17
12	A	1111	1054	0.06
13	A	1053	1000	0.82
14	A	1040	987	9.02
15	A	967	918	0.00
16	A	940	892	15.88
17	A	798	758	0.37
18	A	639	607	5.93
19	A	421	400	0.01
20	A	352	334	0.07
21	A	99	94	0.02
22	A	75	71	0.02
23	B	3272	3106	31.21
24	B	3189	3027	9.53
25	B	3171	3010	14.44
26	B	3104	2947	6.19
27	B	3055	2900	42.71
28	B	1736	1648	10.45
29	B	1543	1464	5.23
30	B	1490	1415	0.15
31	B	1354	1286	0.54
32	B	1338	1270	0.03
33	B	1300	1234	4.60
34	B	1204	1143	1.76
35	B	1043	990	21.45
36	B	982	933	4.16
37	B	949	901	0.13
38	B	940	892	58.49
39	B	667	633	16.43
40	B	440	418	1.74
41	B	221	209	0.19
42	B	115	109	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.645	-0.303
C2	0.423	-0.645	-0.303
C3	0.423	1.885	-0.341
C4	-0.423	-1.885	-0.341
C5	0.445	2.825	0.607
C6	-0.445	-2.825	0.607
H7	-1.091	0.627	-1.175
H8	-1.065	0.657	0.585
H9	1.091	-0.627	-1.175
H10	1.065	-0.657	0.585
H11	1.070	1.995	-1.211
H12	-1.070	-1.995	-1.211
H13	1.085	3.698	0.532
H14	-0.181	2.755	1.492
H15	-1.085	-3.698	0.532
H16	0.181	-2.755	1.492

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5426	1.5020	2.5301	2.5172	3.5875	1.0986	1.0953	2.1611	2.1675	2.2084	2.8654	3.5064	2.7803	4.4719	3.8911
C2	1.5426		2.5301	1.5020	3.5875	2.5172	2.1611	2.1675	1.0986	1.0953	2.8654	2.2084	4.4719	3.8911	3.5064	2.7803
C3	1.5020	2.5301		3.8639	1.3352	4.8826	2.1378	2.1397	2.7298	2.7808	1.0899	4.2473	2.1184	2.1164	5.8490	4.9943
C4	2.5301	1.5020	3.8639		4.8826	1.3352	2.7298	2.7808	2.1378	2.1397	4.2473	1.0899	5.8490	4.9943	2.1184	2.1164
C5	2.5172	3.5875	1.3352	4.8826		5.7204	3.2199	2.6422	3.9384	3.5375	2.0941	5.3697	1.0847	1.0863	6.7012	5.6558
C6	3.5875	2.5172	4.8826	1.3352	5.7204		3.9384	3.5375	3.2199	2.6422	5.3697	2.0941	6.7012	5.6558	1.0847	1.0863
H7	1.0986	2.1611	2.1378	2.7298	3.2199	3.9384		1.7606	2.5159	3.0649	2.5573	2.6220	4.1327	3.5309	4.6502	4.4905
H8	1.0953	2.1675	2.1397	2.7808	2.6422	3.5375	1.7606		3.0649	2.5029	3.0938	3.2030	3.7243	2.4499	4.3563	3.7437
H9	2.1611	1.0986	2.7298	2.1378	3.9384	3.2199	2.5159	3.0649		1.7606	2.6220	2.5573	4.6502	4.4905	4.1327	3.5309
H10	2.1675	1.0953	2.7808	2.1397	3.5375	2.6422	3.0649	2.5029	1.7606		3.2030	3.0938	4.3563	3.7437	3.7243	2.4499
H11	2.2084	2.8654	1.0899	4.2473	2.0941	5.3697	2.5573	3.0938	2.6220	3.2030		4.5272	2.4375	3.0737	6.3319	5.5364
H12	2.8654	2.2084	4.2473	1.0899	5.3697	2.0941	2.6220	3.2030	2.5573	3.0938	4.5272		6.3319	5.5364	2.4375	3.0737
H13	3.5064	4.4719	2.1184	5.8490	1.0847	6.7012	4.1327	3.7243	4.6502	4.3563	2.4375	6.3319		1.8475	7.7084	6.5863
H14	2.7803	3.8911	2.1164	4.9943	1.0863	5.6558	3.5309	2.4499	4.4905	3.7437	3.0737	5.5364	1.8475		6.5863	5.5209
H15	4.4719	3.5064	5.8490	2.1184	6.7012	1.0847	4.6502	4.3563	4.1327	3.7243	6.3319	2.4375	7.7084	6.5863		1.8475
H16	3.8911	2.7803	4.9943	2.1164	5.6558	1.0863	4.4905	3.7437	3.5309	2.4499	5.5364	3.0737	6.5863	5.5209	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.403	C1	C2	H9	108.646
C1	C2	H10	109.332	C1	C3	C5	124.948
C1	C3	H11	115.963	C2	C1	C3	112.403
C2	C1	H7	108.646	C2	C1	H8	109.332
C2	C4	C6	124.948	C2	C4	H12	115.963
C3	C1	H7	109.605	C3	C1	H8	109.949
C3	C5	H13	121.844	C3	C5	H14	121.517
C4	C2	H9	109.605	C4	C2	H10	109.949
C4	C6	H15	121.844	C4	C6	H16	121.517
C5	C3	H11	119.082	C6	C4	H12	119.082
H7	C1	H8	106.736	H9	C2	H10	106.736
H13	C5	H14	116.639	H15	C6	H16	116.639

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

using model chemistry: B2PLYP/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	C	-0.319
2	C	-0.319
3	C	-0.064
4	C	-0.064
5	C	-0.353
6	C	-0.353
7	H	0.150
8	H	0.155
9	H	0.150
10	H	0.155
11	H	0.137
12	H	0.137
13	H	0.148
14	H	0.145
15	H	0.148
16	H	0.145

	x	y	z	Total
	0.000	0.000	-0.230	0.230
CHELPG
AIM
ESP

	x	y	z
x	6.694	1.681	0.000
y	1.681	12.000	0.000
z	0.000	0.000	8.736

<r²>	253.840
(<r²>)^1/2	15.932

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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