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	hartrees
Energy at 0K	-234.340368
Energy at 298.15K	-234.350104
HF Energy	-234.340368
Nuclear repulsion energy	212.166752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3129	6.24
2	A	3160	3039	0.72
3	A	3150	3029	33.55
4	A	3111	2991	19.24
5	A	3032	2916	6.51
6	A	1726	1659	6.45
7	A	1456	1400	5.67
8	A	1432	1377	1.56
9	A	1351	1299	0.01
10	A	1312	1262	0.94
11	A	1233	1186	0.00
12	A	1087	1046	0.01
13	A	1059	1019	2.47
14	A	1020	980	8.84
15	A	955	918	12.55
16	A	945	909	9.49
17	A	777	747	0.30
18	A	635	611	8.69
19	A	412	396	0.01
20	A	350	336	0.11
21	A	97	93	0.05
22	A	74	71	0.05
23	B	3254	3129	21.27
24	B	3160	3039	7.93
25	B	3150	3029	10.52
26	B	3092	2973	5.19
27	B	3037	2920	34.11
28	B	1729	1663	29.88
29	B	1466	1410	10.29
30	B	1436	1381	0.34
31	B	1318	1267	0.69
32	B	1295	1245	0.20
33	B	1246	1198	2.00
34	B	1176	1131	1.95
35	B	1023	984	24.22
36	B	961	924	5.06
37	B	951	914	65.27
38	B	936	900	4.23
39	B	661	636	20.88
40	B	436	419	2.15
41	B	216	208	0.21
42	B	112	107	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.643	-0.291
C2	0.421	-0.643	-0.291
C3	0.421	1.879	-0.335
C4	-0.421	-1.879	-0.335
C5	0.429	2.838	0.593
C6	-0.429	-2.838	0.593
H7	-1.087	0.624	-1.171
H8	-1.068	0.659	0.598
H9	1.087	-0.624	-1.171
H10	1.068	-0.659	0.598
H11	1.085	1.978	-1.202
H12	-1.085	-1.978	-1.202
H13	1.072	3.713	0.503
H14	-0.213	2.781	1.475
H15	-1.072	-3.713	0.503
H16	0.213	-2.781	1.475

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5363	1.4961	2.5215	2.5146	3.5909	1.1034	1.0997	2.1566	2.1682	2.2086	2.8521	3.5060	2.7813	4.4755	3.9042
C2	1.5363		2.5215	1.4961	3.5909	2.5146	2.1566	2.1682	1.1034	1.0997	2.8521	2.2086	4.4755	3.9042	3.5060	2.7813
C3	1.4961	2.5215		3.8502	1.3345	4.8813	2.1323	2.1389	2.7210	2.7797	1.0960	4.2294	2.1199	2.1194	5.8483	5.0031
C4	2.5215	1.4961	3.8502		4.8813	1.3345	2.7210	2.7797	2.1323	2.1389	4.2294	1.0960	5.8483	5.0031	2.1199	2.1194
C5	2.5146	3.5909	1.3345	4.8813		5.7401	3.2109	2.6437	3.9402	3.5546	2.0950	5.3571	1.0904	1.0924	6.7217	5.6919
C6	3.5909	2.5146	4.8813	1.3345	5.7401		3.9402	3.5546	3.2109	2.6437	5.3571	2.0950	6.7217	5.6919	1.0904	1.0924
H7	1.1034	2.1566	2.1323	2.7210	3.2109	3.9402		1.7690	2.5065	3.0687	2.5593	2.6016	4.1245	3.5237	4.6491	4.5036
H8	1.0997	2.1682	2.1389	2.7797	2.6437	3.5546	1.7690		3.0687	2.5098	3.1002	3.1920	3.7312	2.4504	4.3733	3.7741
H9	2.1566	1.1034	2.7210	2.1323	3.9402	3.2109	2.5065	3.0687		1.7690	2.6016	2.5593	4.6491	4.5036	4.1245	3.5237
H10	2.1682	1.0997	2.7797	2.1389	3.5546	2.6437	3.0687	2.5098	1.7690		3.1920	3.1002	4.3733	3.7741	3.7312	2.4504
H11	2.2086	2.8521	1.0960	4.2294	2.0950	5.3571	2.5593	3.1002	2.6016	3.1920		4.5111	2.4329	3.0809	6.3204	5.5288
H12	2.8521	2.2086	4.2294	1.0960	5.3571	2.0950	2.6016	3.1920	2.5593	3.1002	4.5111		6.3204	5.5288	2.4329	3.0809
H13	3.5060	4.4755	2.1199	5.8483	1.0904	6.7217	4.1245	3.7312	4.6491	4.3733	2.4329	6.3204		1.8617	7.7304	6.6229
H14	2.7813	3.9042	2.1194	5.0031	1.0924	5.6919	3.5237	2.4504	4.5036	3.7741	3.0809	5.5288	1.8617		6.6229	5.5787
H15	4.4755	3.5060	5.8483	2.1199	6.7217	1.0904	4.6491	4.3733	4.1245	3.7312	6.3204	2.4329	7.7304	6.6229		1.8617
H16	3.9042	2.7813	5.0031	2.1194	5.6919	1.0924	4.5036	3.7741	3.5237	2.4504	5.5288	3.0809	6.6229	5.5787	1.8617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.495	C1	C2	H9	108.456
C1	C2	H10	109.561	C1	C3	C5	125.234
C1	C3	H11	116.013	C2	C1	C3	112.495
C2	C1	H7	108.456	C2	C1	H8	109.561
C2	C4	C6	125.234	C2	C4	H12	116.013
C3	C1	H7	109.296	C3	C1	H8	110.029
C3	C5	H13	121.582	C3	C5	H14	121.363
C4	C2	H9	109.296	C4	C2	H10	110.029
C4	C6	H15	121.582	C4	C6	H16	121.363
C5	C3	H11	118.749	C6	C4	H12	118.749
H7	C1	H8	106.830	H9	C2	H10	106.830
H13	C5	H14	117.054	H15	C6	H16	117.054

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.344
2	C	0.344
3	C	1.240
4	C	1.240
5	C	0.330
6	C	0.330
7	H	-0.203
8	H	-0.310
9	H	-0.203
10	H	-0.310
11	H	-0.579
12	H	-0.579
13	H	-0.402
14	H	-0.420
15	H	-0.402
16	H	-0.420

	x	y	z	Total
	0.000	0.000	-0.273	0.273
CHELPG
AIM
ESP

	x	y	z
x	9.478	1.076	0.000
y	1.076	15.012	0.000
z	0.000	0.000	10.676

<r²>	254.556
(<r²>)^1/2	15.955

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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