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	hartrees
Energy at 0K	-234.550013
Energy at 298.15K	-234.559777
HF Energy	-234.550013
Nuclear repulsion energy	212.886862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3234	4.24
2	A	3144	3144	0.02
3	A	3133	3133	36.40
4	A	3114	3114	7.46
5	A	3047	3047	5.30
6	A	1731	1731	6.18
7	A	1488	1488	3.66
8	A	1450	1450	4.17
9	A	1378	1378	0.09
10	A	1316	1316	0.86
11	A	1252	1252	0.15
12	A	1098	1098	0.14
13	A	1055	1055	1.83
14	A	1040	1040	7.99
15	A	972	972	20.21
16	A	947	947	3.15
17	A	792	792	0.47
18	A	644	644	8.53
19	A	419	419	0.01
20	A	354	354	0.10
21	A	88	88	0.01
22	A	68	68	0.03
23	B	3233	3233	16.55
24	B	3144	3144	4.08
25	B	3131	3131	10.77
26	B	3098	3098	2.62
27	B	3053	3053	30.50
28	B	1734	1734	18.65
29	B	1502	1502	11.33
30	B	1450	1450	0.36
31	B	1329	1329	0.80
32	B	1317	1317	0.11
33	B	1279	1279	0.88
34	B	1182	1182	2.67
35	B	1044	1044	21.23
36	B	971	971	48.31
37	B	965	965	35.58
38	B	935	935	0.51
39	B	672	672	22.77
40	B	440	440	1.47
41	B	217	217	0.25
42	B	117	117	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.641	-0.310
C2	0.425	-0.641	-0.310
C3	0.425	1.877	-0.337
C4	-0.425	-1.877	-0.337
C5	0.440	2.805	0.611
C6	-0.440	-2.805	0.611
H7	-1.081	0.628	-1.188
H8	-1.070	0.650	0.573
H9	1.081	-0.628	-1.188
H10	1.070	-0.650	0.573
H11	1.082	1.985	-1.198
H12	-1.082	-1.985	-1.198
H13	1.084	3.674	0.548
H14	-0.200	2.727	1.484
H15	-1.084	-3.674	0.548
H16	0.200	-2.727	1.484

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5385	1.5001	2.5181	2.5058	3.5674	1.0966	1.0937	2.1565	2.1635	2.2063	2.8493	3.4944	2.7604	4.4485	3.8670
C2	1.5385		2.5181	1.5001	3.5674	2.5058	2.1565	2.1635	1.0966	1.0937	2.8493	2.2063	4.4485	3.8670	3.4944	2.7604
C3	1.5001	2.5181		3.8487	1.3267	4.8547	2.1342	2.1375	2.7255	2.7617	1.0891	4.2343	2.1086	2.1047	5.8198	4.9559
C4	2.5181	1.5001	3.8487		4.8547	1.3267	2.7255	2.7617	2.1342	2.1375	4.2343	1.0891	5.8198	4.9559	2.1086	2.1047
C5	2.5058	3.5674	1.3267	4.8547		5.6792	3.2082	2.6319	3.9286	3.5121	2.0877	5.3420	1.0834	1.0857	6.6563	5.6058
C6	3.5674	2.5058	4.8547	1.3267	5.6792		3.9286	3.5121	3.2082	2.6319	5.3420	2.0877	6.6563	5.6058	1.0834	1.0857
H7	1.0966	2.1565	2.1342	2.7255	3.2082	3.9286		1.7619	2.5006	3.0598	2.5544	2.6128	4.1211	3.5108	4.6386	4.4764
H8	1.0937	2.1635	2.1375	2.7617	2.6319	3.5121	1.7619		3.0598	2.5031	3.0910	3.1750	3.7131	2.4291	4.3235	3.7206
H9	2.1565	1.0966	2.7255	2.1342	3.9286	3.2082	2.5006	3.0598		1.7619	2.6128	2.5544	4.6386	4.4764	4.1211	3.5108
H10	2.1635	1.0937	2.7617	2.1375	3.5121	2.6319	3.0598	2.5031	1.7619		3.1750	3.0910	4.3235	3.7206	3.7131	2.4291
H11	2.2063	2.8493	1.0891	4.2343	2.0877	5.3420	2.5544	3.0910	2.6128	3.1750		4.5221	2.4290	3.0645	6.3061	5.4933
H12	2.8493	2.2063	4.2343	1.0891	5.3420	2.0877	2.6128	3.1750	2.5544	3.0910	4.5221		6.3061	5.4933	2.4290	3.0645
H13	3.4944	4.4485	2.1086	5.8198	1.0834	6.6563	4.1211	3.7131	4.6386	4.3235	2.4290	6.3061		1.8504	7.6610	6.5290
H14	2.7604	3.8670	2.1047	4.9559	1.0857	5.6058	3.5108	2.4291	4.4764	3.7206	3.0645	5.4933	1.8504		6.5290	5.4684
H15	4.4485	3.4944	5.8198	2.1086	6.6563	1.0834	4.6386	4.3235	4.1211	3.7131	6.3061	2.4290	7.6610	6.5290		1.8504
H16	3.8670	2.7604	4.9559	2.1047	5.6058	1.0857	4.4764	3.7206	3.5108	2.4291	5.4933	3.0645	6.5290	5.4684	1.8504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.928	C1	C2	H9	108.692
C1	C2	H10	109.401	C1	C3	C5	124.752
C1	C3	H11	115.983	C2	C1	C3	111.928
C2	C1	H7	108.692	C2	C1	H8	109.401
C2	C4	C6	124.752	C2	C4	H12	115.983
C3	C1	H7	109.571	C3	C1	H8	110.005
C3	C5	H13	121.735	C3	C5	H14	121.166
C4	C2	H9	109.571	C4	C2	H10	110.005
C4	C6	H15	121.735	C4	C6	H16	121.166
C5	C3	H11	119.254	C6	C4	H12	119.254
H7	C1	H8	107.115	H9	C2	H10	107.115
H13	C5	H14	117.099	H15	C6	H16	117.099

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

using model chemistry: M06-2X/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	-0.303
2	C	-0.303
3	C	-0.148
4	C	-0.148
5	C	-0.254
6	C	-0.254
7	H	0.159
8	H	0.155
9	H	0.159
10	H	0.155
11	H	0.132
12	H	0.132
13	H	0.131
14	H	0.128
15	H	0.131
16	H	0.128

	x	y	z	Total
	0.000	0.000	-0.229	0.229
CHELPG
AIM
ESP

	x	y	z
x	7.601	1.392	0.000
y	1.392	12.987	0.000
z	0.000	0.000	9.432

<r²>	251.665
(<r²>)^1/2	15.864

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

using model chemistry: M06-2X/6-311G**

States and conformations

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