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	hartrees
Energy at 0K	-234.342291
Energy at 298.15K	-234.352054
HF Energy	-234.068340
Nuclear repulsion energy	212.215126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3280	8.51
2	A	3191	3191	0.52
3	A	3176	3176	38.46
4	A	3128	3128	27.80
5	A	3055	3055	8.47
6	A	1732	1732	4.16
7	A	1515	1515	2.41
8	A	1481	1481	1.62
9	A	1392	1392	0.56
10	A	1341	1341	1.10
11	A	1261	1261	0.13
12	A	1106	1106	0.05
13	A	1051	1051	0.48
14	A	1040	1040	8.93
15	A	964	964	0.00
16	A	941	941	14.95
17	A	794	794	0.36
18	A	639	639	5.65
19	A	420	420	0.01
20	A	352	352	0.06
21	A	99	99	0.02
22	A	75	75	0.02
23	B	3280	3280	29.52
24	B	3191	3191	9.67
25	B	3176	3176	13.57
26	B	3111	3111	5.32
27	B	3060	3060	43.56
28	B	1735	1735	10.79
29	B	1529	1529	4.76
30	B	1483	1483	0.13
31	B	1348	1348	0.57
32	B	1331	1331	0.03
33	B	1291	1291	5.20
34	B	1198	1198	1.65
35	B	1044	1044	20.18
36	B	977	977	4.02
37	B	947	947	0.25
38	B	941	941	54.45
39	B	667	667	15.47
40	B	440	440	1.83
41	B	220	220	0.18
42	B	114	114	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.645	-0.302
C2	0.423	-0.645	-0.302
C3	0.423	1.885	-0.341
C4	-0.423	-1.885	-0.341
C5	0.443	2.826	0.606
C6	-0.443	-2.826	0.606
H7	-1.088	0.627	-1.173
H8	-1.064	0.658	0.584
H9	1.088	-0.627	-1.173
H10	1.064	-0.658	0.584
H11	1.069	1.995	-1.209
H12	-1.069	-1.995	-1.209
H13	1.080	3.698	0.530
H14	-0.184	2.753	1.488
H15	-1.080	-3.698	0.530
H16	0.184	-2.753	1.488

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5419	1.5013	2.5300	2.5157	3.5872	1.0970	1.0936	2.1587	2.1658	2.2071	2.8652	3.5027	2.7759	4.4699	3.8880
C2	1.5419		2.5300	1.5013	3.5872	2.5157	2.1587	2.1658	1.0970	1.0936	2.8652	2.2071	4.4699	3.8880	3.5027	2.7759
C3	1.5013	2.5300		3.8635	1.3346	4.8820	2.1354	2.1377	2.7286	2.7807	1.0883	4.2465	2.1155	2.1132	5.8464	4.9912
C4	2.5300	1.5013	3.8635		4.8820	1.3346	2.7286	2.7807	2.1354	2.1377	4.2465	1.0883	5.8464	4.9912	2.1155	2.1132
C5	2.5157	3.5872	1.3346	4.8820		5.7201	3.2164	2.6398	3.9372	3.5384	2.0921	5.3681	1.0829	1.0845	6.6990	5.6538
C6	3.5872	2.5157	4.8820	1.3346	5.7201		3.9372	3.5384	3.2164	2.6398	5.3681	2.0921	6.6990	5.6538	1.0829	1.0845
H7	1.0970	2.1587	2.1354	2.7286	3.2164	3.9372		1.7581	2.5120	3.0612	2.5551	2.6219	4.1271	3.5247	4.6476	4.4860
H8	1.0936	2.1658	2.1377	2.7807	2.6398	3.5384	1.7581		3.0612	2.5012	3.0907	3.2021	3.7200	2.4456	4.3558	3.7425
H9	2.1587	1.0970	2.7286	2.1354	3.9372	3.2164	2.5120	3.0612		1.7581	2.6219	2.5551	4.6476	4.4860	4.1271	3.5247
H10	2.1658	1.0936	2.7807	2.1377	3.5384	2.6398	3.0612	2.5012	1.7581		3.2021	3.0907	4.3558	3.7425	3.7200	2.4456
H11	2.2071	2.8652	1.0883	4.2465	2.0921	5.3681	2.5551	3.0907	2.6219	3.2021		4.5266	2.4336	3.0692	6.3283	5.5319
H12	2.8652	2.2071	4.2465	1.0883	5.3681	2.0921	2.6219	3.2021	2.5551	3.0907	4.5266		6.3283	5.5319	2.4336	3.0692
H13	3.5027	4.4699	2.1155	5.8464	1.0829	6.6990	4.1271	3.7200	4.6476	4.3558	2.4336	6.3283		1.8463	7.7043	6.5827
H14	2.7759	3.8880	2.1132	4.9912	1.0845	5.6538	3.5247	2.4456	4.4860	3.7425	3.0692	5.5319	1.8463		6.5827	5.5181
H15	4.4699	3.5027	5.8464	2.1155	6.6990	1.0829	4.6476	4.3558	4.1271	3.7200	6.3283	2.4336	7.7043	6.5827		1.8463
H16	3.8880	2.7759	4.9912	2.1132	5.6538	1.0845	4.4860	3.7425	3.5247	2.4456	5.5319	3.0692	6.5827	5.5181	1.8463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.473	C1	C2	H9	108.600
C1	C2	H10	109.345	C1	C3	C5	124.912
C1	C3	H11	116.013	C2	C1	C3	112.473
C2	C1	H7	108.600	C2	C1	H8	109.345
C2	C4	C6	124.912	C2	C4	H12	116.013
C3	C1	H7	109.558	C3	C1	H8	109.943
C3	C5	H13	121.767	C3	C5	H14	121.407
C4	C2	H9	109.558	C4	C2	H10	109.943
C4	C6	H15	121.767	C4	C6	H16	121.407
C5	C3	H11	119.068	C6	C4	H12	119.068
H7	C1	H8	106.748	H9	C2	H10	106.748
H13	C5	H14	116.826	H15	C6	H16	116.826

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.223
2	C	-0.223
3	C	-0.038
4	C	-0.038
5	C	-0.249
6	C	-0.249
7	H	0.108
8	H	0.110
9	H	0.108
10	H	0.110
11	H	0.092
12	H	0.092
13	H	0.102
14	H	0.098
15	H	0.102
16	H	0.098

	x	y	z	Total
	0.000	0.000	-0.229	0.229
CHELPG
AIM
ESP

	x	y	z
x	6.779	1.663	0.000
y	1.663	12.125	0.000
z	0.000	0.000	8.805

<r²>	253.694
(<r²>)^1/2	15.928

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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