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	hartrees
Energy at 0K	-234.516213
Energy at 298.15K	-234.525954
HF Energy	-234.516213
Nuclear repulsion energy	213.135032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3108	11.03
2	A	3157	3026	0.01
3	A	3145	3015	53.74
4	A	3108	2979	24.29
5	A	3037	2911	9.44
6	A	1739	1667	6.36
7	A	1492	1431	3.69
8	A	1460	1399	2.89
9	A	1375	1318	0.27
10	A	1330	1275	1.39
11	A	1256	1204	0.10
12	A	1101	1055	0.02
13	A	1056	1012	1.75
14	A	1034	991	9.91
15	A	959	919	0.57
16	A	939	900	21.09
17	A	785	752	0.35
18	A	638	612	8.70
19	A	416	399	0.01
20	A	348	334	0.18
21	A	100	96	0.02
22	A	74	71	0.03
23	B	3242	3107	36.97
24	B	3156	3026	12.92
25	B	3145	3015	15.39
26	B	3090	2962	8.15
27	B	3041	2915	44.78
28	B	1742	1670	19.38
29	B	1507	1445	11.09
30	B	1461	1401	0.24
31	B	1338	1283	1.08
32	B	1323	1268	0.04
33	B	1276	1223	1.33
34	B	1189	1140	2.48
35	B	1037	994	25.11
36	B	968	928	4.52
37	B	946	907	1.65
38	B	940	901	72.86
39	B	665	637	23.41
40	B	436	418	1.71
41	B	215	206	0.24
42	B	116	111	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.641	-0.297
C2	0.420	-0.641	-0.297
C3	0.420	1.875	-0.335
C4	-0.420	-1.875	-0.335
C5	0.436	2.816	0.598
C6	-0.436	-2.816	0.598
H7	-1.083	0.626	-1.170
H8	-1.066	0.654	0.583
H9	1.083	-0.626	-1.170
H10	1.066	-0.654	0.583
H11	1.072	1.980	-1.201
H12	-1.072	-1.980	-1.201
H13	1.074	3.688	0.518
H14	-0.194	2.752	1.478
H15	-1.074	-3.688	0.518
H16	0.194	-2.752	1.478

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5334	1.4932	2.5164	2.5028	3.5714	1.0960	1.0923	2.1510	2.1592	2.1988	2.8483	3.4899	2.7674	4.4535	3.8785
C2	1.5334		2.5164	1.4932	3.5714	2.5028	2.1510	2.1592	1.0960	1.0923	2.8483	2.1988	4.4535	3.8785	3.4899	2.7674
C3	1.4932	2.5164		3.8427	1.3253	4.8589	2.1256	2.1318	2.7181	2.7668	1.0884	4.2233	2.1078	2.1061	5.8227	4.9745
C4	2.5164	1.4932	3.8427		4.8589	1.3253	2.7181	2.7668	2.1256	2.1318	4.2233	1.0884	5.8227	4.9745	2.1078	2.1061
C5	2.5028	3.5714	1.3253	4.8589		5.6993	3.1986	2.6330	3.9227	3.5266	2.0826	5.3397	1.0830	1.0849	6.6773	5.6422
C6	3.5714	2.5028	4.8589	1.3253	5.6993		3.9227	3.5266	3.1986	2.6330	5.3397	2.0826	6.6773	5.6422	1.0830	1.0849
H7	1.0960	2.1510	2.1256	2.7181	3.1986	3.9227		1.7535	2.5020	3.0547	2.5456	2.6060	4.1087	3.5106	4.6320	4.4779
H8	1.0923	2.1592	2.1318	2.7668	2.6330	3.5266	1.7535		3.0547	2.5014	3.0844	3.1814	3.7135	2.4419	4.3421	3.7399
H9	2.1510	1.0960	2.7181	2.1256	3.9227	3.1986	2.5020	3.0547		1.7535	2.6060	2.5456	4.6320	4.4779	4.1087	3.5106
H10	2.1592	1.0923	2.7668	2.1318	3.5266	2.6330	3.0547	2.5014	1.7535		3.1814	3.0844	4.3421	3.7399	3.7135	2.4419
H11	2.1988	2.8483	1.0884	4.2233	2.0826	5.3397	2.5456	3.0844	2.6060	3.1814		4.5032	2.4232	3.0620	6.2996	5.5081
H12	2.8483	2.1988	4.2233	1.0884	5.3397	2.0826	2.6060	3.1814	2.5456	3.0844	4.5032		6.2996	5.5081	2.4232	3.0620
H13	3.4899	4.4535	2.1078	5.8227	1.0830	6.6773	4.1087	3.7135	4.6320	4.3421	2.4232	6.2996		1.8455	7.6820	6.5698
H14	2.7674	3.8785	2.1061	4.9745	1.0849	5.6422	3.5106	2.4419	4.4779	3.7399	3.0620	5.5081	1.8455		6.5698	5.5171
H15	4.4535	3.4899	5.8227	2.1078	6.6773	1.0830	4.6320	4.3421	4.1087	3.7135	6.2996	2.4232	7.6820	6.5698		1.8455
H16	3.8785	2.7674	4.9745	2.1061	5.6422	1.0849	4.4779	3.7399	3.5106	2.4419	5.5081	3.0620	6.5698	5.5171	1.8455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.489	C1	C2	H9	108.641
C1	C2	H10	109.495	C1	C3	C5	125.141
C1	C3	H11	115.914	C2	C1	C3	112.489
C2	C1	H7	108.641	C2	C1	H8	109.495
C2	C4	C6	125.141	C2	C4	H12	115.914
C3	C1	H7	109.404	C3	C1	H8	110.116
C3	C5	H13	121.814	C3	C5	H14	121.489
C4	C2	H9	109.404	C4	C2	H10	110.116
C4	C6	H15	121.814	C4	C6	H16	121.489
C5	C3	H11	118.940	C6	C4	H12	118.940
H7	C1	H8	106.506	H9	C2	H10	106.506
H13	C5	H14	116.697	H15	C6	H16	116.697

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

using model chemistry: B1B95/6-311G*

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	-0.482
2	C	-0.482
3	C	-0.155
4	C	-0.155
5	C	-0.440
6	C	-0.440
7	H	0.229
8	H	0.232
9	H	0.229
10	H	0.232
11	H	0.198
12	H	0.198
13	H	0.212
14	H	0.207
15	H	0.212
16	H	0.207

	x	y	z	Total
	0.000	0.000	-0.249	0.249
CHELPG
AIM
ESP

	x	y	z
x	7.538	1.467	0.000
y	1.467	13.071	0.000
z	0.000	0.000	9.349

<r²>	251.917
(<r²>)^1/2	15.872

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

using model chemistry: B1B95/6-311G*

States and conformations

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