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	hartrees
Energy at 0K	-233.037944
Energy at 298.15K	-233.047766
HF Energy	-233.037944
Nuclear repulsion energy	212.509298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3125	6.80
2	A	3171	3046	0.11
3	A	3161	3035	30.81
4	A	3129	3005	9.00
5	A	3053	2932	5.18
6	A	1732	1663	5.95
7	A	1531	1470	2.87
8	A	1499	1439	3.96
9	A	1379	1324	1.57
10	A	1362	1308	0.57
11	A	1284	1234	0.68
12	A	1122	1077	0.02
13	A	1051	1009	4.78
14	A	1030	990	3.42
15	A	985	946	14.06
16	A	968	930	9.72
17	A	804	772	1.03
18	A	645	620	8.93
19	A	434	417	0.01
20	A	355	341	0.19
21	A	92	89	0.01
22	A	69	66	0.01
23	B	3254	3125	23.75
24	B	3171	3045	7.25
25	B	3159	3034	7.87
26	B	3110	2987	3.49
27	B	3058	2937	30.23
28	B	1734	1666	12.35
29	B	1541	1480	14.84
30	B	1502	1443	0.27
31	B	1369	1314	1.37
32	B	1346	1292	0.02
33	B	1316	1264	0.75
34	B	1206	1158	5.32
35	B	1052	1010	19.45
36	B	990	951	11.04
37	B	977	939	97.97
38	B	946	909	0.37
39	B	679	652	29.92
40	B	447	429	1.13
41	B	229	220	0.25
42	B	106	102	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	0.645	-0.313
C2	0.431	-0.645	-0.313
C3	0.431	1.877	-0.351
C4	-0.431	-1.877	-0.351
C5	0.500	2.778	0.625
C6	-0.500	-2.778	0.625
H7	-1.094	0.623	-1.192
H8	-1.064	0.650	0.583
H9	1.094	-0.623	-1.192
H10	1.064	-0.650	0.583
H11	1.047	1.995	-1.244
H12	-1.047	-1.995	-1.244
H13	1.151	3.645	0.561
H14	-0.100	2.683	1.527
H15	-1.151	-3.645	0.561
H16	0.100	-2.683	1.527

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5514	1.5041	2.5217	2.5098	3.5500	1.1004	1.0967	2.1691	2.1715	2.2073	2.8656	3.5028	2.7655	4.4367	3.8395
C2	1.5514		2.5217	1.5041	3.5500	2.5098	2.1691	2.1715	1.1004	1.0967	2.8656	2.2073	4.4367	3.8395	3.5028	2.7655
C3	1.5041	2.5217		3.8509	1.3306	4.8464	2.1451	2.1473	2.7193	2.7672	1.0907	4.2387	2.1162	2.1116	5.8157	4.9421
C4	2.5217	1.5041	3.8509		4.8464	1.3306	2.7193	2.7672	2.1451	2.1473	4.2387	1.0907	5.8157	4.9421	2.1162	2.1116
C5	2.5098	3.5500	1.3306	4.8464		5.6459	3.2378	2.6413	3.9017	3.4750	2.0987	5.3540	1.0859	1.0875	6.6324	5.5497
C6	3.5500	2.5098	4.8464	1.3306	5.6459		3.9017	3.4750	3.2378	2.6413	5.3540	2.0987	6.6324	5.5497	1.0859	1.0875
H7	1.1004	2.1691	2.1451	2.7193	3.2378	3.9017		1.7747	2.5176	3.0700	2.5425	2.6189	4.1523	3.5521	4.6145	4.4436
H8	1.0967	2.1715	2.1473	2.7672	2.6413	3.4750	1.7747		3.0700	2.4939	3.0980	3.2142	3.7250	2.4396	4.2961	3.6548
H9	2.1691	1.1004	2.7193	2.1451	3.9017	3.2378	2.5176	3.0700		1.7747	2.6189	2.5425	4.6145	4.4436	4.1523	3.5521
H10	2.1715	1.0967	2.7672	2.1473	3.4750	2.6413	3.0700	2.4939	1.7747		3.2142	3.0980	4.2961	3.6548	3.7250	2.4396
H11	2.2073	2.8656	1.0907	4.2387	2.0987	5.3540	2.5425	3.0980	2.6189	3.2142		4.5053	2.4478	3.0763	6.3161	5.5182
H12	2.8656	2.2073	4.2387	1.0907	5.3540	2.0987	2.6189	3.2142	2.5425	3.0980	4.5053		6.3161	5.5182	2.4478	3.0763
H13	3.5028	4.4367	2.1162	5.8157	1.0859	6.6324	4.1523	3.7250	4.6145	4.2961	2.4478	6.3161		1.8503	7.6448	6.4868
H14	2.7655	3.8395	2.1116	4.9421	1.0875	5.5497	3.5521	2.4396	4.4436	3.6548	3.0763	5.5182	1.8503		6.4868	5.3697
H15	4.4367	3.5028	5.8157	2.1162	6.6324	1.0859	4.6145	4.2961	4.1523	3.7250	6.3161	2.4478	7.6448	6.4868		1.8503
H16	3.8395	2.7655	4.9421	2.1116	5.5497	1.0875	4.4436	3.6548	3.5521	2.4396	5.5182	3.0763	6.4868	5.3697	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.226	C1	C2	H9	108.566
C1	C2	H10	108.958	C1	C3	C5	124.483
C1	C3	H11	115.657	C2	C1	C3	111.226
C2	C1	H7	108.566	C2	C1	H8	108.958
C2	C4	C6	124.483	C2	C4	H12	115.657
C3	C1	H7	109.933	C3	C1	H8	110.325
C3	C5	H13	121.933	C3	C5	H14	121.346
C4	C2	H9	109.933	C4	C2	H10	110.325
C4	C6	H15	121.933	C4	C6	H16	121.346
C5	C3	H11	119.842	C6	C4	H12	119.842
H7	C1	H8	107.746	H9	C2	H10	107.746
H13	C5	H14	116.721	H15	C6	H16	116.721

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

using model chemistry: PBE1PBE/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	-0.481
2	C	-0.481
3	C	-0.184
4	C	-0.184
5	C	-0.427
6	C	-0.427
7	H	0.229
8	H	0.233
9	H	0.229
10	H	0.233
11	H	0.213
12	H	0.213
13	H	0.211
14	H	0.207
15	H	0.211
16	H	0.207

	x	y	z	Total
	0.000	0.000	-0.198	0.198
CHELPG
AIM
ESP

	x	y	z
x	6.171	1.950	0.000
y	1.950	11.372	0.000
z	0.000	0.000	8.537

<r²>	250.486
(<r²>)^1/2	15.827

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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