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	hartrees
Energy at 0K	-232.316315
Energy at 298.15K	-232.326044
HF Energy	-231.687676
Nuclear repulsion energy	210.335065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3196	3128
2	A	3118	3052
3	A	3104	3039
4	A	3070	3005
5	A	3009	2945
6	A	1671	1636
7	A	1548	1515
8	A	1509	1477
9	A	1388	1358
10	A	1357	1328
11	A	1275	1248
12	A	1112	1088
13	A	1023	1002
14	A	994	973
15	A	957	937
16	A	935	915
17	A	789	772
18	A	624	611
19	A	431	422
20	A	348	341
21	A	94	92
22	A	72	71
23	B	3196	3128
24	B	3118	3052
25	B	3103	3038
26	B	3049	2984
27	B	3015	2952
28	B	1673	1637
29	B	1559	1526
30	B	1511	1479
31	B	1366	1337
32	B	1343	1314
33	B	1316	1288
34	B	1198	1172
35	B	1024	1002
36	B	992	971
37	B	936	916
38	B	907	888
39	B	661	647
40	B	439	429
41	B	226	221
42	B	101	99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.436	0.651	-0.327
C2	0.436	-0.651	-0.327
C3	0.436	1.902	-0.359
C4	-0.436	-1.902	-0.359
C5	0.516	2.799	0.643
C6	-0.516	-2.799	0.643
H7	-1.106	0.634	-1.203
H8	-1.065	0.657	0.578
H9	1.106	-0.634	-1.203
H10	1.065	-0.657	0.578
H11	1.045	2.034	-1.259
H12	-1.045	-2.034	-1.259
H13	1.167	3.671	0.590
H14	-0.076	2.692	1.554
H15	-1.167	-3.671	0.590
H16	0.076	-2.692	1.554

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5677	1.5254	2.5538	2.5416	3.5849	1.1032	1.1017	2.1905	2.1871	2.2301	2.9069	3.5400	2.7986	4.4789	3.8701
C2	1.5677		2.5538	1.5254	3.5849	2.5416	2.1905	2.1871	1.1032	1.1017	2.9069	2.2301	4.4789	3.8701	3.5400	2.7986
C3	1.5254	2.5538		3.9033	1.3466	4.9001	2.1680	2.1633	2.7560	2.7970	1.0946	4.3010	2.1362	2.1316	5.8767	4.9895
C4	2.5538	1.5254	3.9033		4.9001	1.3466	2.7560	2.7970	2.1680	2.1633	4.3010	1.0946	5.8767	4.9895	2.1362	2.1316
C5	2.5416	3.5849	1.3466	4.9001		5.6922	3.2750	2.6628	3.9424	3.5000	2.1169	5.4232	1.0900	1.0918	6.6859	5.5834
C6	3.5849	2.5416	4.9001	1.3466	5.6922		3.9424	3.5000	3.2750	2.6628	5.4232	2.1169	6.6859	5.5834	1.0900	1.0918
H7	1.1032	2.1905	2.1680	2.7560	3.2750	3.9424		1.7816	2.5499	3.0906	2.5668	2.6695	4.1962	3.5915	4.6643	4.4791
H8	1.1017	2.1871	2.1633	2.7970	2.6628	3.5000	1.7816		3.0906	2.5026	3.1175	3.2583	3.7507	2.4641	4.3298	3.6703
H9	2.1905	1.1032	2.7560	2.1680	3.9424	3.2750	2.5499	3.0906		1.7816	2.6695	2.5668	4.6643	4.4791	4.1962	3.5915
H10	2.1871	1.1017	2.7970	2.1633	3.5000	2.6628	3.0906	2.5026	1.7816		3.2583	3.1175	4.3298	3.6703	3.7507	2.4641
H11	2.2301	2.9069	1.0946	4.3010	2.1169	5.4232	2.5668	3.1175	2.6695	3.2583		4.5733	2.4725	3.0986	6.3924	5.5845
H12	2.9069	2.2301	4.3010	1.0946	5.4232	2.1169	2.6695	3.2583	2.5668	3.1175	4.5733		6.3924	5.5845	2.4725	3.0986
H13	3.5400	4.4789	2.1362	5.8767	1.0900	6.6859	4.1962	3.7507	4.6643	4.3298	2.4725	6.3924		1.8532	7.7049	6.5278
H14	2.7986	3.8701	2.1316	4.9895	1.0918	5.5834	3.5915	2.4641	4.4791	3.6703	3.0986	5.5845	1.8532		6.5278	5.3861
H15	4.4789	3.5400	5.8767	2.1362	6.6859	1.0900	4.6643	4.3298	4.1962	3.7507	6.3924	2.4725	7.7049	6.5278		1.8532
H16	3.8701	2.7986	4.9895	2.1316	5.5834	1.0918	4.4791	3.6703	3.5915	2.4641	5.5845	3.0986	6.5278	5.3861	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.304	C1	C2	H9	108.961
C1	C2	H10	108.780	C1	C3	C5	124.375
C1	C3	H11	115.698	C2	C1	C3	111.304
C2	C1	H7	108.961	C2	C1	H8	108.780
C2	C4	C6	124.375	C2	C4	H12	115.698
C3	C1	H7	110.095	C3	C1	H8	109.813
C3	C5	H13	122.152	C3	C5	H14	121.553
C4	C2	H9	110.095	C4	C2	H10	109.813
C4	C6	H15	122.152	C4	C6	H16	121.553
C5	C3	H11	119.905	C6	C4	H12	119.905
H7	C1	H8	107.807	H9	C2	H10	107.807
H13	C5	H14	116.295	H15	C6	H16	116.295

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

using model chemistry: MP4=FULL/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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All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: MP4=FULL/3-21G

States and conformations

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