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	hartrees
Energy at 0K	-233.336412
Energy at 298.15K	-233.346211
HF Energy	-233.336412
Nuclear repulsion energy	211.765180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3116	9.31
2	A	3151	3041	0.69
3	A	3139	3029	37.09
4	A	3104	2995	12.50
5	A	3032	2926	7.70
6	A	1716	1656	5.57
7	A	1538	1484	2.02
8	A	1504	1451	2.76
9	A	1379	1331	1.55
10	A	1365	1317	0.52
11	A	1281	1236	0.58
12	A	1118	1079	0.03
13	A	1047	1010	4.98
14	A	998	963	1.68
15	A	975	941	12.55
16	A	960	926	8.48
17	A	805	776	0.88
18	A	637	615	7.21
19	A	432	417	0.00
20	A	351	339	0.12
21	A	93	90	0.01
22	A	70	68	0.01
23	B	3229	3116	30.28
24	B	3151	3041	8.06
25	B	3138	3028	10.54
26	B	3086	2977	6.00
27	B	3036	2929	33.27
28	B	1718	1658	11.20
29	B	1550	1496	10.04
30	B	1508	1455	0.07
31	B	1370	1322	1.11
32	B	1347	1299	0.06
33	B	1322	1276	0.02
34	B	1202	1159	3.92
35	B	1048	1011	18.13
36	B	992	957	4.87
37	B	969	935	86.22
38	B	926	894	0.52
39	B	675	651	25.86
40	B	446	430	1.34
41	B	229	221	0.22
42	B	108	104	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.432	0.650	-0.309
C2	0.432	-0.650	-0.309
C3	0.432	1.889	-0.349
C4	-0.432	-1.889	-0.349
C5	0.498	2.800	0.620
C6	-0.498	-2.800	0.620
H7	-1.094	0.628	-1.187
H8	-1.064	0.657	0.585
H9	1.094	-0.628	-1.187
H10	1.064	-0.657	0.585
H11	1.046	2.004	-1.242
H12	-1.046	-2.004	-1.242
H13	1.147	3.667	0.551
H14	-0.100	2.713	1.523
H15	-1.147	-3.667	0.551
H16	0.100	-2.713	1.523

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5611	1.5106	2.5401	2.5196	3.5737	1.0995	1.0956	2.1752	2.1789	2.2106	2.8799	3.5117	2.7787	4.4601	3.8666
C2	1.5611		2.5401	1.5106	3.5737	2.5196	2.1752	2.1789	1.0995	1.0956	2.8799	2.2106	4.4601	3.8666	3.5117	2.7787
C3	1.5106	2.5401		3.8762	1.3317	4.8779	2.1488	2.1515	2.7347	2.7859	1.0898	4.2590	2.1172	2.1136	5.8462	4.9797
C4	2.5401	1.5106	3.8762		4.8779	1.3317	2.7347	2.7859	2.1488	2.1515	4.2590	1.0898	5.8462	4.9797	2.1172	2.1136
C5	2.5196	3.5737	1.3317	4.8779		5.6876	3.2426	2.6518	3.9206	3.5034	2.0980	5.3787	1.0853	1.0867	6.6734	5.6002
C6	3.5737	2.5196	4.8779	1.3317	5.6876		3.9206	3.5034	3.2426	2.6518	5.3787	2.0980	6.6734	5.6002	1.0853	1.0867
H7	1.0995	2.1752	2.1488	2.7347	3.2426	3.9206		1.7727	2.5226	3.0740	2.5446	2.6333	4.1561	3.5603	4.6340	4.4645
H8	1.0956	2.1789	2.1515	2.7859	2.6518	3.5034	1.7727		3.0740	2.5016	3.0995	3.2285	3.7347	2.4563	4.3257	3.6868
H9	2.1752	1.0995	2.7347	2.1488	3.9206	3.2426	2.5226	3.0740		1.7727	2.6333	2.5446	4.6340	4.4645	4.1561	3.5603
H10	2.1789	1.0956	2.7859	2.1515	3.5034	2.6518	3.0740	2.5016	1.7727		3.2285	3.0995	4.3257	3.6868	3.7347	2.4563
H11	2.2106	2.8799	1.0898	4.2590	2.0980	5.3787	2.5446	3.0995	2.6333	3.2285		4.5214	2.4476	3.0762	6.3393	5.5489
H12	2.8799	2.2106	4.2590	1.0898	5.3787	2.0980	2.6333	3.2285	2.5446	3.0995	4.5214		6.3393	5.5489	2.4476	3.0762
H13	3.5117	4.4601	2.1172	5.8462	1.0853	6.6734	4.1561	3.7347	4.6340	4.3257	2.4476	6.3393		1.8469	7.6848	6.5381
H14	2.7787	3.8666	2.1136	4.9797	1.0867	5.6002	3.5603	2.4563	4.4645	3.6868	3.0762	5.5489	1.8469		6.5381	5.4293
H15	4.4601	3.5117	5.8462	2.1172	6.6734	1.0853	4.6340	4.3257	4.1561	3.7347	6.3393	2.4476	7.6848	6.5381		1.8469
H16	3.8666	2.7787	4.9797	2.1136	5.6002	1.0867	4.4645	3.6868	3.5603	2.4563	5.5489	3.0762	6.5381	5.4293	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.565	C1	C2	H9	108.435
C1	C2	H10	108.941	C1	C3	C5	124.745
C1	C3	H11	115.494	C2	C1	C3	111.565
C2	C1	H7	108.435	C2	C1	H8	108.941
C2	C4	C6	124.745	C2	C4	H12	115.494
C3	C1	H7	109.824	C3	C1	H8	110.266
C3	C5	H13	121.992	C3	C5	H14	121.515
C4	C2	H9	109.824	C4	C2	H10	110.266
C4	C6	H15	121.992	C4	C6	H16	121.515
C5	C3	H11	119.748	C6	C4	H12	119.748
H7	C1	H8	107.710	H9	C2	H10	107.710
H13	C5	H14	116.493	H15	C6	H16	116.493

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.418
2	C	-0.418
3	C	-0.148
4	C	-0.148
5	C	-0.376
6	C	-0.376
7	H	0.199
8	H	0.202
9	H	0.199
10	H	0.202
11	H	0.180
12	H	0.180
13	H	0.182
14	H	0.179
15	H	0.182
16	H	0.179

	x	y	z	Total
	0.000	0.000	-0.209	0.209
CHELPG
AIM
ESP

	x	y	z
x	6.170	1.958	0.000
y	1.958	11.519	0.000
z	0.000	0.000	8.519

<r²>	253.235
(<r²>)^1/2	15.913

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

using model chemistry: B3LYP/3-21G

States and conformations

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