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	hartrees
Energy at 0K	-231.691329
Energy at 298.15K	-231.701593
Nuclear repulsion energy	217.317937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3091	17.54
2	A'	3385	3056	6.63
3	A'	3314	2992	15.83
4	A'	3309	2986	27.77
5	A'	3281	2961	5.10
6	A'	3256	2939	44.69
7	A'	3204	2892	20.78
8	A'	3176	2867	25.87
9	A'	1881	1698	7.44
10	A'	1810	1634	2.14
11	A'	1684	1520	7.75
12	A'	1645	1485	2.72
13	A'	1631	1472	15.06
14	A'	1576	1423	4.95
15	A'	1566	1413	2.27
16	A'	1527	1378	3.72
17	A'	1480	1336	0.31
18	A'	1458	1316	6.97
19	A'	1279	1154	0.25
20	A'	1185	1070	6.35
21	A'	1112	1004	4.02
22	A'	989	893	1.66
23	A'	834	753	2.08
24	A'	771	696	3.49
25	A'	469	423	0.57
26	A'	305	275	2.53
27	A'	212	192	0.33
28	A"	3279	2959	32.30
29	A"	3194	2883	17.68
30	A"	1681	1518	6.76
31	A"	1457	1315	0.24
32	A"	1240	1119	3.07
33	A"	1183	1067	8.91
34	A"	1160	1047	0.97
35	A"	1103	996	81.81
36	A"	932	842	5.33
37	A"	853	770	2.58
38	A"	696	628	42.39
39	A"	425	384	0.14
40	A"	338	305	0.02
41	A"	101	92	0.17
42	A"	54	48	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	-2.029	1.278	0.000
C2	-1.210	0.577	0.000
H3	0.043	2.193	0.000
C4	0.000	1.116	0.000
H5	1.380	-0.584	0.000
C6	1.325	0.483	0.000
H7	3.408	0.711	0.000
H8	2.443	2.259	0.000
C9	2.445	1.184	0.000
H10	-2.362	-0.961	0.867
H11	-2.362	-0.961	-0.867
C12	-1.715	-0.852	0.000
H13	-1.236	-2.953	0.000
H14	-0.074	-1.985	-0.882
H15	-0.074	-1.985	0.882
C16	-0.701	-2.010	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0778	2.2655	2.0359	3.8851	3.4472	5.4666	4.5787	4.4756	2.4240	2.4240	2.1530	4.3046	3.9043	3.9043	3.5455
C2	1.0778		2.0446	1.3249	2.8391	2.5368	4.6198	4.0215	3.7054	2.1087	2.1087	1.5159	3.5306	2.9381	2.9381	2.6365
H3	2.2655	2.0446		1.0773	3.0823	2.1371	3.6767	2.4007	2.6053	4.0603	4.0603	3.5159	5.3026	4.2713	4.2713	4.2678
C4	2.0359	1.3249	1.0773		2.1904	1.4685	3.4317	2.6968	2.4461	3.2633	3.2633	2.6106	4.2532	3.2251	3.2251	3.2036
H5	3.8851	2.8391	3.0823	2.1904		1.0685	2.4055	3.0352	2.0643	3.8603	3.8603	3.1066	3.5296	2.2037	2.2037	2.5227
C6	3.4472	2.5368	2.1371	1.4685	1.0685		2.0953	2.0987	1.3218	4.0537	4.0537	3.3197	4.2854	2.9707	2.9707	3.2119
H7	5.4666	4.6198	3.6767	3.4317	2.4055	2.0953		1.8244	1.0728	6.0696	6.0696	5.3554	5.9150	4.4909	4.4909	4.9276
H8	4.5787	4.0215	2.4007	2.6968	3.0352	2.0987	1.8244		1.0747	5.8490	5.8490	5.1927	6.3798	5.0124	5.0124	5.3014
C9	4.4756	3.7054	2.6053	2.4461	2.0643	1.3218	1.0728	1.0747		5.3355	5.3355	4.6315	5.5381	4.1436	4.1436	4.4833
H10	2.4240	2.1087	4.0603	3.2633	3.8603	4.0537	6.0696	5.8490	5.3355		1.7347	1.0880	2.4472	3.0567	2.5064	2.1473
H11	2.4240	2.1087	4.0603	3.2633	3.8603	4.0537	6.0696	5.8490	5.3355	1.7347		1.0880	2.4472	2.5064	3.0567	2.1473
C12	2.1530	1.5159	3.5159	2.6106	3.1066	3.3197	5.3554	5.1927	4.6315	1.0880	1.0880		2.1548	2.1798	2.1798	1.5384
H13	4.3046	3.5306	5.3026	4.2532	3.5296	4.2854	5.9150	6.3798	5.5381	2.4472	2.4472	2.1548		1.7510	1.7510	1.0848
H14	3.9043	2.9381	4.2713	3.2251	2.2037	2.9707	4.4909	5.0124	4.1436	3.0567	2.5064	2.1798	1.7510		1.7649	1.0826
H15	3.9043	2.9381	4.2713	3.2251	2.2037	2.9707	4.4909	5.0124	4.1436	2.5064	3.0567	2.1798	1.7510	1.7649		1.0826
C16	3.5455	2.6365	4.2678	3.2036	2.5227	3.2119	4.9276	5.3014	4.4833	2.1473	2.1473	1.5384	1.0848	1.0826	1.0826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.461	H1	C2	C12	111.091
C2	C4	H3	116.299	C2	C4	C6	130.430
C2	C12	H10	107.010	C2	C12	H11	107.010
C2	C12	C16	119.354	H3	C4	C6	113.271
C4	C2	C12	133.447	C4	C6	H5	118.541
C4	C6	C9	122.392	H5	C6	C9	119.068
C6	C9	H7	121.744	C6	C9	H8	121.926
H7	C9	H8	116.331	H10	C12	H11	105.734
H10	C12	C16	108.472	H11	C12	C16	108.472
C12	C16	H13	109.239	C12	C16	H14	111.352
C12	C16	H15	111.352	H13	C16	H14	107.786
H13	C16	H15	107.786	H14	C16	H15	109.196

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: HF/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	CHELPG
1	H	0.217	0.137
2	C	-0.181	-0.337
3	H	0.222	0.124
4	C	-0.246	-0.146
5	H	0.246	0.131
6	C	-0.270	0.013
7	H	0.213	0.182
8	H	0.207	0.208
9	C	-0.410	-0.507
10	H	0.225	-0.069
11	H	0.225	-0.069
12	C	-0.472	0.395
13	H	0.206	0.002
14	H	0.207	0.010
15	H	0.207	0.010
16	C	-0.598	-0.086

	x	y	z	Total
	-0.439	-0.374	0.000	0.576
CHELPG	-0.354	-0.291	0.000	0.458
AIM
ESP

	x	y	z
x	13.836	2.781	0.000
y	2.781	9.232	0.000
z	0.000	0.000	4.369

<r²>	217.814
(<r²>)^1/2	14.759

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)