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	hartrees
Energy at 0K	-234.020170
Energy at 298.15K	-234.029911
HF Energy	-233.040960
Nuclear repulsion energy	212.643182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3112	6.09
2	A	3186	3022	0.48
3	A	3174	3011	32.08
4	A	3138	2977	22.87
5	A	3064	2906	3.74
6	A	1699	1611	3.97
7	A	1492	1416	3.74
8	A	1460	1385	2.97
9	A	1377	1306	0.14
10	A	1320	1252	1.10
11	A	1252	1188	0.05
12	A	1094	1038	0.01
13	A	1068	1013	2.04
14	A	1022	970	9.27
15	A	960	911	0.20
16	A	911	864	13.21
17	A	787	746	0.31
18	A	636	603	6.10
19	A	423	402	0.03
20	A	351	333	0.06
21	A	94	89	0.01
22	A	75	71	0.01
23	B	3281	3112	22.86
24	B	3186	3022	9.21
25	B	3174	3011	8.30
26	B	3118	2958	1.33
27	B	3071	2913	41.68
28	B	1702	1615	9.35
29	B	1504	1427	7.90
30	B	1461	1386	0.12
31	B	1330	1262	0.79
32	B	1317	1249	0.15
33	B	1268	1203	1.31
34	B	1190	1129	1.78
35	B	1024	971	32.01
36	B	970	920	3.65
37	B	945	896	0.55
38	B	911	864	60.55
39	B	659	625	20.74
40	B	435	412	1.34
41	B	221	210	0.23
42	B	109	104	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.641	-0.321
C2	0.425	-0.641	-0.321
C3	0.425	1.876	-0.353
C4	-0.425	-1.876	-0.353
C5	0.482	2.779	0.634
C6	-0.482	-2.779	0.634
H7	-1.091	0.625	-1.194
H8	-1.061	0.649	0.571
H9	1.091	-0.625	-1.194
H10	1.061	-0.649	0.571
H11	1.048	2.014	-1.237
H12	-1.048	-2.014	-1.237
H13	1.128	3.647	0.572
H14	-0.125	2.668	1.529
H15	-1.128	-3.647	0.572
H16	0.125	-2.668	1.529

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5385	1.4991	2.5171	2.5105	3.5511	1.0979	1.0957	2.1591	2.1608	2.2121	2.8774	3.4993	2.7606	4.4365	3.8310
C2	1.5385		2.5171	1.4991	3.5511	2.5105	2.1591	2.1608	1.0979	1.0957	2.8774	2.2121	4.4365	3.8310	3.4993	2.7606
C3	1.4991	2.5171		3.8465	1.3389	4.8434	2.1376	2.1368	2.7208	2.7631	1.0902	4.2525	2.1185	2.1146	5.8112	4.9274
C4	2.5171	1.4991	3.8465		4.8434	1.3389	2.7208	2.7631	2.1376	2.1368	4.2525	1.0902	5.8112	4.9274	2.1185	2.1146
C5	2.5105	3.5511	1.3389	4.8434		5.6400	3.2330	2.6299	3.9110	3.4771	2.0989	5.3678	1.0847	1.0864	6.6247	5.5313
C6	3.5511	2.5105	4.8434	1.3389	5.6400		3.9110	3.4771	3.2330	2.6299	5.3678	2.0989	6.6247	5.5313	1.0847	1.0864
H7	1.0979	2.1591	2.1376	2.7208	3.2330	3.9110		1.7656	2.5139	3.0607	2.5507	2.6399	4.1444	3.5387	4.6227	4.4423
H8	1.0957	2.1608	2.1368	2.7631	2.6299	3.4771	1.7656		3.0607	2.4875	3.0950	3.2196	3.7120	2.4227	4.2971	3.6508
H9	2.1591	1.0979	2.7208	2.1376	3.9110	3.2330	2.5139	3.0607		1.7656	2.6399	2.5507	4.6227	4.4423	4.1444	3.5387
H10	2.1608	1.0957	2.7631	2.1368	3.4771	2.6299	3.0607	2.4875	1.7656		3.2196	3.0950	4.2971	3.6508	3.7120	2.4227
H11	2.2121	2.8774	1.0902	4.2525	2.0989	5.3678	2.5507	3.0950	2.6399	3.2196		4.5412	2.4380	3.0744	6.3293	5.5163
H12	2.8774	2.2121	4.2525	1.0902	5.3678	2.0989	2.6399	3.2196	2.5507	3.0950	4.5412		6.3293	5.5163	2.4380	3.0744
H13	3.4993	4.4365	2.1185	5.8112	1.0847	6.6247	4.1444	3.7120	4.6227	4.2971	2.4380	6.3293		1.8558	7.6355	6.4660
H14	2.7606	3.8310	2.1146	4.9274	1.0864	5.5313	3.5387	2.4227	4.4423	3.6508	3.0744	5.5163	1.8558		6.4660	5.3422
H15	4.4365	3.4993	5.8112	2.1185	6.6247	1.0847	4.6227	4.2971	4.1444	3.7120	6.3293	2.4380	7.6355	6.4660		1.8558
H16	3.8310	2.7606	4.9274	2.1146	5.5313	1.0864	4.4423	3.6508	3.5387	2.4227	5.5163	3.0744	6.4660	5.3422	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.915	C1	C2	H9	108.815
C1	C2	H10	109.073	C1	C3	C5	124.299
C1	C3	H11	116.484	C2	C1	C3	111.915
C2	C1	H7	108.815	C2	C1	H8	109.073
C2	C4	C6	124.299	C2	C4	H12	116.484
C3	C1	H7	109.824	C3	C1	H8	109.893
C3	C5	H13	121.520	C3	C5	H14	121.007
C4	C2	H9	109.824	C4	C2	H10	109.893
C4	C6	H15	121.520	C4	C6	H16	121.007
C5	C3	H11	119.199	C6	C4	H12	119.199
H7	C1	H8	107.198	H9	C2	H10	107.198
H13	C5	H14	117.473	H15	C6	H16	117.473

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: MP2=FULL/6-311G**

States and conformations

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