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	hartrees
Energy at 0K	-231.599999
Energy at 298.15K	-231.609153
HF Energy	-231.599999
Nuclear repulsion energy	207.856973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3437	3180	0.51
2	A	3343	3093	4.00
3	A	3324	3075	0.26
4	A	3288	3042	4.48
5	A	3215	2975	0.38
6	A	1778	1645	1.50
7	A	1605	1485	0.95
8	A	1533	1419	0.97
9	A	1436	1328	1.03
10	A	1372	1269	0.32
11	A	1288	1192	0.89
12	A	1124	1040	0.06
13	A	1073	993	1.96
14	A	1045	966	1.99
15	A	973	900	0.00
16	A	943	873	7.58
17	A	813	752	2.66
18	A	631	584	4.02
19	A	415	384	0.15
20	A	341	315	0.04
21	A	86	80	0.02
22	A	66	61	0.01
23	B	3437	3180	1.25
24	B	3332	3083	5.22
25	B	3320	3072	2.18
26	B	3288	3042	17.67
27	B	3224	2983	6.56
28	B	1781	1647	2.83
29	B	1624	1503	2.29
30	B	1535	1420	1.23
31	B	1381	1278	0.59
32	B	1369	1267	0.40
33	B	1336	1236	14.22
34	B	1216	1125	0.95
35	B	1070	990	8.81
36	B	999	924	3.26
37	B	951	880	0.14
38	B	943	873	29.16
39	B	661	612	10.45
40	B	430	397	1.06
41	B	215	199	0.09
42	B	103	95	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.439	0.663	-0.322
C2	0.439	-0.663	-0.322
C3	0.439	1.934	-0.345
C4	-0.439	-1.934	-0.345
C5	0.463	2.866	0.631
C6	-0.463	-2.866	0.631
H7	-1.097	0.647	-1.222
H8	-1.093	0.672	0.577
H9	1.097	-0.647	-1.222
H10	1.093	-0.672	0.577
H11	1.088	2.050	-1.237
H12	-1.088	-2.050	-1.237
H13	1.111	3.758	0.570
H14	-0.168	2.781	1.533
H15	-1.111	-3.758	0.570
H16	0.168	-2.781	1.533

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5897	1.5457	2.5971	2.5644	3.6549	1.1149	1.1112	2.2103	2.2212	2.2570	2.9355	3.5749	2.8291	4.5594	3.9585
C2	1.5897		2.5971	1.5457	3.6549	2.5644	2.2103	2.2212	1.1149	1.1112	2.9355	2.2570	4.5594	3.9585	3.5749	2.8291
C3	1.5457	2.5971		3.9672	1.3493	4.9809	2.1874	2.1887	2.8048	2.8407	1.1089	4.3592	2.1482	2.1481	5.9702	5.0833
C4	2.5971	1.5457	3.9672		4.9809	1.3493	2.8048	2.8407	2.1874	2.1887	4.3592	1.1089	5.9702	5.0833	2.1482	2.1481
C5	2.5644	3.6549	1.3493	4.9809		5.8062	3.2844	2.6903	4.0219	3.5936	2.1318	5.4828	1.1042	1.1046	6.8086	5.7265
C6	3.6549	2.5644	4.9809	1.3493	5.8062		4.0219	3.5936	3.2844	2.6903	5.4828	2.1318	6.8086	5.7265	1.1042	1.1046
H7	1.1149	2.2103	2.1874	2.8048	3.2844	4.0219		1.7985	2.5480	3.1256	2.5966	2.6975	4.2146	3.6064	4.7556	4.5765
H8	1.1112	2.2212	2.1887	2.8407	2.6903	3.5936	1.7985		3.1256	2.5650	3.1534	3.2709	3.7922	2.4940	4.4297	3.7982
H9	2.2103	1.1149	2.8048	2.1874	4.0219	3.2844	2.5480	3.1256		1.7985	2.6975	2.5966	4.7556	4.5765	4.2146	3.6064
H10	2.2212	1.1112	2.8407	2.1887	3.5936	2.6903	3.1256	2.5650	1.7985		3.2709	3.1534	4.4297	3.7982	3.7922	2.4940
H11	2.2570	2.9355	1.1089	4.3592	2.1318	5.4828	2.5966	3.1534	2.6975	3.2709		4.6415	2.4866	3.1284	6.4679	5.6447
H12	2.9355	2.2570	4.3592	1.1089	5.4828	2.1318	2.6975	3.2709	2.5966	3.1534	4.6415		6.4679	5.6447	2.4866	3.1284
H13	3.5749	4.5594	2.1482	5.9702	1.1042	6.8086	4.2146	3.7922	4.7556	4.4297	2.4866	6.4679		1.8756	7.8375	6.6767
H14	2.8291	3.9585	2.1481	5.0833	1.1046	5.7265	3.6064	2.4940	4.5765	3.7982	3.1284	5.6447	1.8756		6.6767	5.5725
H15	4.5594	3.5749	5.9702	2.1482	6.8086	1.1042	4.7556	4.4297	4.2146	3.7922	6.4679	2.4866	7.8375	6.6767		1.8756
H16	3.9585	2.8291	5.0833	2.1481	5.7265	1.1046	4.5765	3.7982	3.6064	2.4940	5.6447	3.1284	6.6767	5.5725	1.8756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.849	C1	C2	H9	108.346
C1	C2	H10	109.372	C1	C3	C5	124.561
C1	C3	H11	115.485	C2	C1	C3	111.849
C2	C1	H7	108.346	C2	C1	H8	109.372
C2	C4	C6	124.561	C2	C4	H12	115.485
C3	C1	H7	109.539	C3	C1	H8	109.848
C3	C5	H13	121.899	C3	C5	H14	121.862
C4	C2	H9	109.539	C4	C2	H10	109.848
C4	C6	H15	121.899	C4	C6	H16	121.862
C5	C3	H11	119.951	C6	C4	H12	119.951
H7	C1	H8	107.789	H9	C2	H10	107.789
H13	C5	H14	116.239	H15	C6	H16	116.239

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

using model chemistry: BLYP/STO-3G

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	-0.130
2	C	-0.130
3	C	-0.072
4	C	-0.072
5	C	-0.161
6	C	-0.161
7	H	0.074
8	H	0.076
9	H	0.074
10	H	0.076
11	H	0.069
12	H	0.069
13	H	0.073
14	H	0.071
15	H	0.073
16	H	0.071

	x	y	z	Total
	0.000	0.000	-0.186	0.186
CHELPG
AIM
ESP

	x	y	z
x	3.569	1.326	0.000
y	1.326	7.607	0.000
z	0.000	0.000	5.250

<r²>	261.272
(<r²>)^1/2	16.164

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

using model chemistry: BLYP/STO-3G

States and conformations

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