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	hartrees
Energy at 0K	-234.679888
Energy at 298.15K	-234.689644
HF Energy	-234.679888
Nuclear repulsion energy	212.014685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3101	9.69
2	A	3126	3022	1.50
3	A	3112	3009	44.15
4	A	3066	2964	25.22
5	A	2998	2899	10.55
6	A	1706	1650	6.58
7	A	1482	1433	3.03
8	A	1449	1401	2.85
9	A	1363	1318	0.38
10	A	1324	1280	1.01
11	A	1242	1201	0.08
12	A	1091	1055	0.02
13	A	1032	998	5.36
14	A	1022	988	4.53
15	A	953	921	5.26
16	A	942	911	14.93
17	A	788	761	0.37
18	A	634	613	7.44
19	A	417	403	0.01
20	A	349	337	0.08
21	A	98	95	0.03
22	A	75	73	0.03
23	B	3207	3101	32.11
24	B	3125	3022	9.71
25	B	3112	3009	14.87
26	B	3049	2948	9.86
27	B	3002	2902	39.97
28	B	1709	1653	19.17
29	B	1496	1447	8.74
30	B	1452	1404	0.30
31	B	1330	1285	0.76
32	B	1311	1268	0.17
33	B	1277	1235	2.19
34	B	1177	1138	2.24
35	B	1034	1000	22.62
36	B	963	931	4.12
37	B	945	914	68.75
38	B	930	899	0.19
39	B	665	643	21.17
40	B	438	424	1.86
41	B	219	212	0.22
42	B	116	112	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.648	-0.294
C2	0.422	-0.648	-0.294
C3	0.422	1.890	-0.336
C4	-0.422	-1.890	-0.336
C5	0.439	2.839	0.596
C6	-0.439	-2.839	0.596
H7	-1.086	0.631	-1.169
H8	-1.066	0.662	0.590
H9	1.086	-0.631	-1.169
H10	1.066	-0.662	0.590
H11	1.070	1.994	-1.206
H12	-1.070	-1.994	-1.206
H13	1.075	3.712	0.510
H14	-0.189	2.777	1.480
H15	-1.075	-3.712	0.510
H16	0.189	-2.777	1.480

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5463	1.5025	2.5387	2.5163	3.5984	1.0983	1.0944	2.1619	2.1711	2.2066	2.8688	3.5038	2.7810	4.4814	3.9051
C2	1.5463		2.5387	1.5025	3.5984	2.5163	2.1619	2.1711	1.0983	1.0944	2.8688	2.2066	4.4814	3.9051	3.5038	2.7810
C3	1.5025	2.5387		3.8739	1.3296	4.8962	2.1337	2.1403	2.7372	2.7910	1.0897	4.2509	2.1120	2.1112	5.8604	5.0135
C4	2.5387	1.5025	3.8739		4.8962	1.3296	2.7372	2.7910	2.1337	2.1403	4.2509	1.0897	5.8604	5.0135	2.1120	2.1112
C5	2.5163	3.5984	1.3296	4.8962		5.7446	3.2112	2.6460	3.9461	3.5567	2.0877	5.3736	1.0843	1.0861	6.7239	5.6899
C6	3.5984	2.5163	4.8962	1.3296	5.7446		3.9461	3.5567	3.2112	2.6460	5.3736	2.0877	6.7239	5.6899	1.0843	1.0861
H7	1.0983	2.1619	2.1337	2.7372	3.2112	3.9461		1.7594	2.5117	3.0657	2.5511	2.6251	4.1208	3.5250	4.6562	4.5006
H8	1.0944	2.1711	2.1403	2.7910	2.6460	3.5567	1.7594		3.0657	2.5106	3.0925	3.2062	3.7275	2.4561	4.3751	3.7676
H9	2.1619	1.0983	2.7372	2.1337	3.9461	3.2112	2.5117	3.0657		1.7594	2.6251	2.5511	4.6562	4.5006	4.1208	3.5250
H10	2.1711	1.0944	2.7910	2.1403	3.5567	2.6460	3.0657	2.5106	1.7594		3.2062	3.0925	4.3751	3.7676	3.7275	2.4561
H11	2.2066	2.8688	1.0897	4.2509	2.0877	5.3736	2.5511	3.0925	2.6251	3.2062		4.5260	2.4278	3.0680	6.3327	5.5451
H12	2.8688	2.2066	4.2509	1.0897	5.3736	2.0877	2.6251	3.2062	2.5511	3.0925	4.5260		6.3327	5.5451	2.4278	3.0680
H13	3.5038	4.4814	2.1120	5.8604	1.0843	6.7239	4.1208	3.7275	4.6562	4.3751	2.4278	6.3327		1.8481	7.7293	6.6205
H14	2.7810	3.9051	2.1112	5.0135	1.0861	5.6899	3.5250	2.4561	4.5006	3.7676	3.0680	5.5451	1.8481		6.6205	5.5663
H15	4.4814	3.5038	5.8604	2.1120	6.7239	1.0843	4.6562	4.3751	4.1208	3.7275	6.3327	2.4278	7.7293	6.6205		1.8481
H16	3.9051	2.7810	5.0135	2.1112	5.6899	1.0861	4.5006	3.7676	3.5250	2.4561	5.5451	3.0680	6.6205	5.5663	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.747	C1	C2	H9	108.478
C1	C2	H10	109.411	C1	C3	C5	125.260
C1	C3	H11	115.780	C2	C1	C3	112.747
C2	C1	H7	108.478	C2	C1	H8	109.411
C2	C4	C6	125.260	C2	C4	H12	115.780
C3	C1	H7	109.271	C3	C1	H8	110.020
C3	C5	H13	121.741	C3	C5	H14	121.513
C4	C2	H9	109.271	C4	C2	H10	110.020
C4	C6	H15	121.741	C4	C6	H16	121.513
C5	C3	H11	118.956	C6	C4	H12	118.956
H7	C1	H8	106.722	H9	C2	H10	106.722
H13	C5	H14	116.746	H15	C6	H16	116.746

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

using model chemistry: B3LYP/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	-0.200
2	C	-0.200
3	C	-0.131
4	C	-0.131
5	C	-0.199
6	C	-0.199
7	H	0.118
8	H	0.115
9	H	0.118
10	H	0.115
11	H	0.095
12	H	0.095
13	H	0.105
14	H	0.098
15	H	0.105
16	H	0.098

	x	y	z	Total
	0.000	0.000	-0.266	0.266
CHELPG
AIM
ESP

	x	y	z
x	7.720	1.466	0.000
y	1.466	13.469	0.000
z	0.000	0.000	9.550

<r²>	255.351
(<r²>)^1/2	15.980

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

using model chemistry: B3LYP/6-311G**

States and conformations

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