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	hartrees
Energy at 0K	-233.776921
Energy at 298.15K	-233.786706
HF Energy	-232.981657
Nuclear repulsion energy	212.669738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	3112	6.30
2	A	3213	3027	0.59
3	A	3195	3011	30.49
4	A	3153	2971	24.01
5	A	3081	2903	4.02
6	A	1733	1633	3.19
7	A	1542	1453	2.35
8	A	1499	1412	2.50
9	A	1409	1327	0.46
10	A	1354	1276	1.09
11	A	1277	1203	0.19
12	A	1120	1056	0.06
13	A	1079	1017	2.01
14	A	1038	978	9.12
15	A	979	922	0.10
16	A	933	879	14.19
17	A	802	756	0.50
18	A	645	608	6.09
19	A	429	404	0.00
20	A	356	336	0.07
21	A	98	92	0.01
22	A	75	71	0.01
23	B	3303	3112	24.00
24	B	3213	3027	7.06
25	B	3195	3010	11.29
26	B	3136	2955	1.50
27	B	3088	2909	38.24
28	B	1736	1636	6.51
29	B	1555	1465	6.89
30	B	1499	1413	0.09
31	B	1362	1283	0.69
32	B	1344	1267	0.10
33	B	1302	1227	1.25
34	B	1217	1146	2.07
35	B	1040	980	28.21
36	B	994	936	3.59
37	B	963	907	0.29
38	B	933	879	61.27
39	B	670	632	17.96
40	B	443	417	1.36
41	B	225	212	0.18
42	B	112	105	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.641	-0.317
C2	0.424	-0.641	-0.317
C3	0.424	1.874	-0.349
C4	-0.424	-1.874	-0.349
C5	0.468	2.789	0.625
C6	-0.468	-2.789	0.625
H7	-1.094	0.624	-1.187
H8	-1.062	0.650	0.575
H9	1.094	-0.624	-1.187
H10	1.062	-0.650	0.575
H11	1.057	2.003	-1.227
H12	-1.057	-2.003	-1.227
H13	1.112	3.661	0.563
H14	-0.145	2.697	1.518
H15	-1.112	-3.661	0.563
H16	0.145	-2.697	1.518

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5364	1.4976	2.5150	2.5102	3.5572	1.0984	1.0960	2.1591	2.1607	2.2091	2.8668	3.5005	2.7696	4.4437	3.8504
C2	1.5364		2.5150	1.4976	3.5572	2.5102	2.1591	2.1607	1.0984	1.0960	2.8668	2.2091	4.4437	3.8504	3.5005	2.7696
C3	1.4976	2.5150		3.8434	1.3374	4.8471	2.1374	2.1355	2.7194	2.7625	1.0905	4.2426	2.1202	2.1175	5.8159	4.9452
C4	2.5150	1.4976	3.8434		4.8471	1.3374	2.7194	2.7625	2.1374	2.1355	4.2426	1.0905	5.8159	4.9452	2.1202	2.1175
C5	2.5102	3.5572	1.3374	4.8471		5.6567	3.2267	2.6307	3.9156	3.4906	2.0973	5.3597	1.0849	1.0864	6.6408	5.5675
C6	3.5572	2.5102	4.8471	1.3374	5.6567		3.9156	3.4906	3.2267	2.6307	5.3597	2.0973	6.6408	5.5675	1.0849	1.0864
H7	1.0984	2.1591	2.1374	2.7194	3.2267	3.9156		1.7624	2.5185	3.0619	2.5550	2.6280	4.1407	3.5371	4.6289	4.4588
H8	1.0960	2.1607	2.1355	2.7625	2.6307	3.4906	1.7624		3.0619	2.4903	3.0934	3.2071	3.7132	2.4330	4.3109	3.6806
H9	2.1591	1.0984	2.7194	2.1374	3.9156	3.2267	2.5185	3.0619		1.7624	2.6280	2.5550	4.6289	4.4588	4.1407	3.5371
H10	2.1607	1.0960	2.7625	2.1355	3.4906	2.6307	3.0619	2.4903	1.7624		3.2071	3.0934	4.3109	3.6806	3.7132	2.4330
H11	2.2091	2.8668	1.0905	4.2426	2.0973	5.3597	2.5550	3.0934	2.6280	3.2071		4.5299	2.4407	3.0759	6.3235	5.5186
H12	2.8668	2.2091	4.2426	1.0905	5.3597	2.0973	2.6280	3.2071	2.5550	3.0934	4.5299		6.3235	5.5186	2.4407	3.0759
H13	3.5005	4.4437	2.1202	5.8159	1.0849	6.6408	4.1407	3.7132	4.6289	4.3109	2.4407	6.3235		1.8489	7.6512	6.5007
H14	2.7696	3.8504	2.1175	4.9452	1.0864	5.5675	3.5371	2.4330	4.4588	3.6806	3.0759	5.5186	1.8489		6.5007	5.4011
H15	4.4437	3.5005	5.8159	2.1202	6.6408	1.0849	4.6289	4.3109	4.1407	3.7132	6.3235	2.4407	7.6512	6.5007		1.8489
H16	3.8504	2.7696	4.9452	2.1175	5.5675	1.0864	4.4588	3.6806	3.5371	2.4330	5.5186	3.0759	6.5007	5.4011	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.973	C1	C2	H9	108.921
C1	C2	H10	109.180	C1	C3	C5	124.518
C1	C3	H11	116.321	C2	C1	C3	111.973
C2	C1	H7	108.921	C2	C1	H8	109.180
C2	C4	C6	124.518	C2	C4	H12	116.321
C3	C1	H7	109.892	C3	C1	H8	109.876
C3	C5	H13	121.818	C3	C5	H14	121.425
C4	C2	H9	109.892	C4	C2	H10	109.876
C4	C6	H15	121.818	C4	C6	H16	121.425
C5	C3	H11	119.147	C6	C4	H12	119.147
H7	C1	H8	106.859	H9	C2	H10	106.859
H13	C5	H14	116.757	H15	C6	H16	116.757

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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*

States and conformations

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