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	hartrees
Energy at 0K	-39.881651
Energy at 298.15K	-39.891286
HF Energy	-39.881651
Nuclear repulsion energy	115.603611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3102	15.04
2	A	3114	3018	0.61
3	A	3103	3008	65.64
4	A	3065	2971	29.41
5	A	2992	2900	14.40
6	A	1680	1629	6.43
7	A	1489	1443	2.64
8	A	1447	1402	2.24
9	A	1362	1320	0.59
10	A	1310	1270	0.89
11	A	1236	1198	0.07
12	A	1079	1046	0.20
13	A	1019	987	4.82
14	A	1012	981	8.13
15	A	939	911	0.10
16	A	921	892	21.62
17	A	777	754	0.25
18	A	623	604	7.70
19	A	411	398	0.01
20	A	341	331	0.13
21	A	96	93	0.03
22	A	73	70	0.04
23	B	3199	3101	47.04
24	B	3113	3018	15.95
25	B	3102	3007	19.00
26	B	3047	2954	9.94
27	B	2994	2903	54.62
28	B	1683	1632	20.78
29	B	1505	1458	7.83
30	B	1449	1404	0.21
31	B	1319	1279	0.44
32	B	1305	1265	0.29
33	B	1266	1228	5.80
34	B	1168	1132	1.63
35	B	1020	989	30.44
36	B	951	922	4.48
37	B	921	893	76.95
38	B	918	890	0.27
39	B	653	633	23.10
40	B	430	417	1.97
41	B	216	210	0.25
42	B	112	108	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.652	-0.294
C2	0.427	-0.652	-0.294
C3	0.427	1.903	-0.343
C4	-0.427	-1.903	-0.343
C5	0.451	2.857	0.601
C6	-0.451	-2.857	0.601
H7	-1.097	0.632	-1.169
H8	-1.068	0.670	0.598
H9	1.097	-0.632	-1.169
H10	1.068	-0.670	0.598
H11	1.074	2.010	-1.219
H12	-1.074	-2.010	-1.219
H13	1.091	3.734	0.512
H14	-0.175	2.794	1.493
H15	-1.091	-3.734	0.512
H16	0.175	-2.794	1.493

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5578	1.5155	2.5548	2.5370	3.6213	1.1023	1.0983	2.1759	2.1853	2.2260	2.8913	3.5291	2.8007	4.5081	3.9273
C2	1.5578		2.5548	1.5155	3.6213	2.5370	2.1759	2.1853	1.1023	1.0983	2.8913	2.2260	4.5081	3.9273	3.5291	2.8007
C3	1.5155	2.5548		3.9001	1.3430	4.9316	2.1488	2.1544	2.7488	2.8132	1.0946	4.2813	2.1275	2.1277	5.8999	5.0490
C4	2.5548	1.5155	3.9001		4.9316	1.3430	2.7488	2.8132	2.1488	2.1544	4.2813	1.0946	5.8999	5.0490	2.1275	2.1277
C5	2.5370	3.6213	1.3430	4.9316		5.7854	3.2371	2.6634	3.9657	3.5807	2.1026	5.4157	1.0894	1.0911	6.7699	5.7278
C6	3.6213	2.5370	4.9316	1.3430	5.7854		3.9657	3.5807	3.2371	2.6634	5.4157	2.1026	6.7699	5.7278	1.0894	1.0911
H7	1.1023	2.1759	2.1488	2.7488	3.2371	3.9657		1.7671	2.5315	3.0826	2.5717	2.6426	4.1514	3.5506	4.6784	4.5209
H8	1.0983	2.1853	2.1544	2.8132	2.6634	3.5807	1.7671		3.0826	2.5218	3.1126	3.2375	3.7499	2.4721	4.4044	3.7872
H9	2.1759	1.1023	2.7488	2.1488	3.9657	3.2371	2.5315	3.0826		1.7671	2.6426	2.5717	4.6784	4.5209	4.1514	3.5506
H10	2.1853	1.0983	2.8132	2.1544	3.5807	2.6634	3.0826	2.5218	1.7671		3.2375	3.1126	4.4044	3.7872	3.7499	2.4721
H11	2.2260	2.8913	1.0946	4.2813	2.1026	5.4157	2.5717	3.1126	2.6426	3.2375		4.5579	2.4434	3.0872	6.3780	5.5892
H12	2.8913	2.2260	4.2813	1.0946	5.4157	2.1026	2.6426	3.2375	2.5717	3.1126	4.5579		6.3780	5.5892	2.4434	3.0872
H13	3.5291	4.5081	2.1275	5.8999	1.0894	6.7699	4.1514	3.7499	4.6784	4.4044	2.4434	6.3780		1.8572	7.7802	6.6642
H14	2.8007	3.9273	2.1277	5.0490	1.0911	5.7278	3.5506	2.4721	4.5209	3.7872	3.0872	5.5892	1.8572		6.6642	5.5985
H15	4.5081	3.5291	5.8999	2.1275	6.7699	1.0894	4.6784	4.4044	4.1514	3.7499	6.3780	2.4434	7.7802	6.6642		1.8572
H16	3.9273	2.8007	5.0490	2.1277	5.7278	1.0911	4.5209	3.7872	3.5506	2.4721	5.5892	3.0872	6.6642	5.5985	1.8572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.458	C1	C2	H9	108.554
C1	C2	H10	109.502	C1	C3	C5	125.020
C1	C3	H11	116.113	C2	C1	C3	112.458
C2	C1	H7	108.554	C2	C1	H8	109.502
C2	C4	C6	125.020	C2	C4	H12	116.113
C3	C1	H7	109.323	C3	C1	H8	109.998
C3	C5	H13	121.662	C3	C5	H14	121.534
C4	C2	H9	109.323	C4	C2	H10	109.998
C4	C6	H15	121.662	C4	C6	H16	121.534
C5	C3	H11	118.863	C6	C4	H12	118.863
H7	C1	H8	106.836	H9	C2	H10	106.836
H13	C5	H14	116.803	H15	C6	H16	116.803

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

using model chemistry: B3LYP/CEP-121G*

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	-0.378
2	C	-0.378
3	C	0.070
4	C	0.070
5	C	-0.497
6	C	-0.497
7	H	0.157
8	H	0.168
9	H	0.157
10	H	0.168
11	H	0.159
12	H	0.159
13	H	0.155
14	H	0.164
15	H	0.155
16	H	0.164

	x	y	z	Total
	0.000	0.000	-0.284	0.284
CHELPG
AIM
ESP

	x	y	z
x	8.045	1.519	0.000
y	1.519	13.993	0.000
z	0.000	0.000	10.005

<r²>	205.191
(<r²>)^1/2	14.324

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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