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	hartrees
Energy at 0K	-233.182237
Energy at 298.15K	-233.191867
HF Energy	-233.182237
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3121	11.82
2	A	3094	3041	0.10
3	A	3084	3031	56.10
4	A	3058	3006	6.03
5	A	2982	2932	8.23
6	A	1672	1644	5.78
7	A	1508	1483	2.36
8	A	1472	1447	2.46
9	A	1347	1324	1.24
10	A	1336	1314	0.49
11	A	1258	1237	0.69
12	A	1093	1074	0.02
13	A	1015	997	5.31
14	A	970	954	3.30
15	A	948	932	0.36
16	A	922	907	15.41
17	A	790	777	0.93
18	A	623	613	6.94
19	A	430	423	0.01
20	A	344	338	0.12
21	A	81	80	0.01
22	A	59	58	0.01
23	B	3174	3120	39.53
24	B	3093	3040	11.72
25	B	3081	3028	11.73
26	B	3040	2989	5.29
27	B	2987	2936	40.57
28	B	1674	1646	12.25
29	B	1520	1495	9.23
30	B	1476	1451	0.03
31	B	1344	1321	1.34
32	B	1321	1299	0.10
33	B	1292	1270	0.02
34	B	1178	1158	4.55
35	B	1014	997	23.17
36	B	969	953	5.38
37	B	924	908	87.68
38	B	912	896	0.23
39	B	657	646	28.84
40	B	437	430	1.22
41	B	227	223	0.29
42	B	98	96	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.435	0.651	-0.326
C2	0.435	-0.651	-0.326
C3	0.435	1.886	-0.360
C4	-0.435	-1.886	-0.360
C5	0.542	2.766	0.645
C6	-0.542	-2.766	0.645
H7	-1.097	0.628	-1.209
H8	-1.069	0.651	0.573
H9	1.097	-0.628	-1.209
H10	1.069	-0.651	0.573
H11	1.030	2.021	-1.269
H12	-1.030	-2.021	-1.269
H13	1.203	3.631	0.586
H14	-0.035	2.650	1.564
H15	-1.203	-3.631	0.586
H16	0.035	-2.650	1.564

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5658	1.5119	2.5374	2.5239	3.5531	1.1039	1.0999	2.1824	2.1829	2.2168	2.8954	3.5209	2.7797	4.4447	3.8322
C2	1.5658		2.5374	1.5119	3.5531	2.5239	2.1824	2.1829	1.1039	1.0999	2.8954	2.2168	4.4447	3.8322	3.5209	2.7797
C3	1.5119	2.5374		3.8720	1.3390	4.8585	2.1573	2.1585	2.7351	2.7767	1.0946	4.2714	2.1278	2.1222	5.8328	4.9434
C4	2.5374	1.5119	3.8720		4.8585	1.3390	2.7351	2.7767	2.1573	2.1585	4.2714	1.0946	5.8328	4.9434	2.1278	2.1222
C5	2.5239	3.5531	1.3390	4.8585		5.6365	3.2702	2.6594	3.9062	3.4575	2.1101	5.3897	1.0903	1.0917	6.6308	5.5162
C6	3.5531	2.5239	4.8585	1.3390	5.6365		3.9062	3.4575	3.2702	2.6594	5.3897	2.1101	6.6308	5.5162	1.0903	1.0917
H7	1.1039	2.1824	2.1573	2.7351	3.2702	3.9062		1.7827	2.5282	3.0827	2.5436	2.6508	4.1871	3.5923	4.6230	4.4399
H8	1.0999	2.1829	2.1585	2.7767	2.6594	3.4575	1.7827		3.0827	2.5026	3.1106	3.2461	3.7472	2.4586	4.2842	3.6186
H9	2.1824	1.1039	2.7351	2.1573	3.9062	3.2702	2.5282	3.0827		1.7827	2.6508	2.5436	4.6230	4.4399	4.1871	3.5923
H10	2.1829	1.0999	2.7767	2.1585	3.4575	2.6594	3.0827	2.5026	1.7827		3.2461	3.1106	4.2842	3.6186	3.7472	2.4586
H11	2.2168	2.8954	1.0946	4.2714	2.1101	5.3897	2.5436	3.1106	2.6508	3.2461		4.5373	2.4620	3.0907	6.3543	5.5528
H12	2.8954	2.2168	4.2714	1.0946	5.3897	2.1101	2.6508	3.2461	2.5436	3.1106	4.5373		6.3543	5.5528	2.4620	3.0907
H13	3.5209	4.4447	2.1278	5.8328	1.0903	6.6308	4.1871	3.7472	4.6230	4.2842	2.4620	6.3543		1.8578	7.6504	6.4630
H14	2.7797	3.8322	2.1222	4.9434	1.0917	5.5162	3.5923	2.4586	4.4399	3.6186	3.0907	5.5528	1.8578		6.4630	5.3001
H15	4.4447	3.5209	5.8328	2.1278	6.6308	1.0903	4.6230	4.2842	4.1871	3.7472	6.3543	2.4620	7.6504	6.4630		1.8578
H16	3.8322	2.7797	4.9434	2.1222	5.5162	1.0917	4.4399	3.6186	3.5923	2.4586	5.5528	3.0907	6.4630	5.3001	1.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.668	C1	C2	H9	108.685
C1	C2	H10	109.182	C1	C3	C5	124.825
C1	C3	H11	115.349	C2	C1	C3	111.668
C2	C1	H7	108.685	C2	C1	H8	109.182
C2	C4	C6	124.825	C2	C4	H12	115.349
C3	C1	H7	109.601	C3	C1	H8	110.138
C3	C5	H13	121.938	C3	C5	H14	121.643
C4	C2	H9	109.601	C4	C2	H10	110.138
C4	C6	H15	121.938	C4	C6	H16	121.643
C5	C3	H11	119.817	C6	C4	H12	119.817
H7	C1	H8	107.461	H9	C2	H10	107.461
H13	C5	H14	116.420	H15	C6	H16	116.420

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

using model chemistry: B97D3/3-21G

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	-0.434
2	C	-0.434
3	C	-0.158
4	C	-0.158
5	C	-0.391
6	C	-0.391
7	H	0.206
8	H	0.211
9	H	0.206
10	H	0.211
11	H	0.188
12	H	0.188
13	H	0.190
14	H	0.187
15	H	0.190
16	H	0.187

	x	y	z	Total
	0.000	0.000	-0.209	0.209
CHELPG
AIM
ESP

	x	y	z
x	6.314	2.200	0.000
y	2.200	11.725	0.000
z	0.000	0.000	8.804

<r²>	251.624
(<r²>)^1/2	15.863

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

using model chemistry: B97D3/3-21G

States and conformations

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